protein tyrosine phosphatase activity

Definition

Target type: molecularfunction

Catalysis of the reaction: protein tyrosine phosphate + H2O = protein tyrosine + phosphate. [EC:3.1.3.48]

Protein tyrosine phosphatases (PTPs) are a large family of enzymes that catalyze the removal of phosphate groups from tyrosine residues on proteins. This process, known as dephosphorylation, is a key regulatory mechanism in cellular signaling pathways. PTPs play a critical role in a wide range of cellular processes, including:

- **Signal transduction:** PTPs regulate the activity of signaling proteins by removing phosphate groups, thereby terminating signaling pathways. This is essential for maintaining proper cellular function and response to stimuli.
- **Cell growth and differentiation:** PTPs control the activity of proteins involved in cell growth, proliferation, and differentiation. Dysregulation of PTP activity can contribute to uncontrolled cell growth and cancer.
- **Immune responses:** PTPs are involved in the regulation of immune responses by controlling the activation and differentiation of immune cells.
- **Metabolism:** PTPs regulate metabolic pathways by controlling the activity of enzymes involved in glucose metabolism, lipid metabolism, and other processes.

The catalytic mechanism of PTPs involves a conserved active site that contains a cysteine residue. This cysteine residue acts as a nucleophile, attacking the phosphate group on the tyrosine residue. The phosphate group is then transferred to a nearby aspartate residue, leading to the formation of a phosphoaspartate intermediate. Finally, the phosphate group is released from the enzyme, leaving the tyrosine residue dephosphorylated.

PTP activity is tightly regulated by a variety of mechanisms, including:

- **Substrate specificity:** PTPs exhibit varying degrees of specificity for their substrates, allowing for the targeted regulation of specific signaling pathways.
- **Post-translational modifications:** PTPs can be regulated by phosphorylation, ubiquitination, and other post-translational modifications.
- **Protein-protein interactions:** PTPs can interact with other proteins to form complexes that regulate their activity.

Disruptions in PTP activity can lead to a variety of diseases, including:

- **Cancer:** Dysregulation of PTP activity can contribute to uncontrolled cell growth and cancer development.
- **Diabetes:** Alterations in PTP activity can affect insulin signaling and contribute to the development of diabetes.
- **Neurological disorders:** PTPs are involved in the regulation of neuronal signaling, and disruptions in their activity can contribute to neurological disorders such as Alzheimer's disease and Parkinson's disease.
- **Immune system disorders:** PTPs play a critical role in immune system regulation, and mutations in PTP genes can lead to immune system disorders such as autoimmune diseases.

In summary, PTPs are essential enzymes that play a critical role in a wide range of cellular processes. Their activity is tightly regulated by a variety of mechanisms, and disruptions in PTP activity can lead to a variety of diseases.'
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Proteins (48)

Compounds (539)

Compound	Definition	Classes	Roles
salicylic acid	Scalp: The outer covering of the calvaria. It is composed of several layers: SKIN; subcutaneous connective tissue; the occipitofrontal muscle which includes the tendinous galea aponeurotica; loose connective tissue; and the pericranium (the PERIOSTEUM of the SKULL).	monohydroxybenzoic acid	algal metabolite; antifungal agent; antiinfective agent; EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor; keratolytic drug; plant hormone; plant metabolite
4-hydroxyphenylglyoxylic acid	4-hydroxyphenylglyoxylate : Conjugate base of 4-hydroxyphenylglyoxylic acid. 4-hydroxyphenylglyoxylic acid: RN given refers to parent cpd	phenols
4-nitrophenylphosphate	4-nitrophenyl phosphate : An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. nitrophenylphosphate: RN given refers to mono(4-nitrophenyl) ester of phosphoric acid	aryl phosphate	mouse metabolite
palmitic acid	hexadecanoic acid : A straight-chain, sixteen-carbon, saturated long-chain fatty acid. Palmitic Acid: A common saturated fatty acid found in fats and waxes including olive oil, palm oil, and body lipids.	long-chain fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor; plant metabolite
pyridoxal phosphate	pyridoxal 5'-phosphate : The monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. Pyridoxal Phosphate: This is the active form of VITAMIN B 6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (PYRIDOXAMINE).	methylpyridines; monohydroxypyridine; pyridinecarbaldehyde; vitamin B6 phosphate	coenzyme; cofactor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; Escherichia coli metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite
5-iodo-2-(oxaloamino)benzoic acid		organoiodine compound
benzbromarone	benzbromarone : 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. Benzbromarone: Uricosuric that acts by increasing uric acid clearance. It is used in the treatment of gout.	1-benzofurans; aromatic ketone	uricosuric drug
berberine		alkaloid antibiotic; berberine alkaloid; botanical anti-fungal agent; organic heteropentacyclic compound	antilipemic drug; antineoplastic agent; antioxidant; EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor; EC 1.21.3.3 (reticuline oxidase) inhibitor; EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; hypoglycemic agent; metabolite; potassium channel blocker
beta-glycerophosphoric acid	beta-glycerophosphoric acid: plays role in mineralization of bone in vitro glycerol 2-phosphate : A glycerol monophosphate having the phosphate group at the 2-position.	glycerol monophosphate	Escherichia coli metabolite; plant metabolite
chromone-2-carboxylic acid		chromones
2-(2-hydroxyethylsulfanyl)-3-methyl-1,4-naphthoquinone
2,3-dimethoxy-1,4-naphthoquinone	2,3-dimethoxynaphthalene-1,4-dione : A naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis.	1,4-naphthoquinones
emodin	emodin : A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. Emodin: Purgative anthraquinone found in several plants, especially RHAMNUS PURSHIANA. It was formerly used as a laxative, but is now used mainly as a tool in toxicity studies.	trihydroxyanthraquinone	antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor
fluorescite	fluorescein (acid form) : A xanthene dye that is highly fluorescent and commonly used as a fluorescent tracer.	benzoic acids; cyclic ketone; hydroxy monocarboxylic acid; organic heterotricyclic compound; phenols; xanthene dye	fluorescent dye; radioopaque medium
2,5-dihydroxybenzoic acid	2,5-dihydroxybenzoic acid : A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. 2,5-dihydroxybenzoic acid: RN given refers to parent cpd; a oxidative product of saligenin	dihydroxybenzoic acid	EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; fungal metabolite; human metabolite; MALDI matrix material; mouse metabolite
fasudil	fasudil : An isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia. fasudil: intracellular calcium antagonist; structure in first source	isoquinolines; N-sulfonyldiazepane	antihypertensive agent; calcium channel blocker; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; geroprotector; neuroprotective agent; nootropic agent; vasodilator agent
miltefosine	miltefosine : A phospholipid that is the hexadecyl monoester of phosphocholine. miltefosine: hexadecyl phosphocholine derivative of cisplatin; did not substantially activate HIV long terminal repeat; less toxic than cisplatin	phosphocholines; phospholipid	anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor
4-(4'-hydroxyphenyl)-amino-6,7-dimethoxyquinazoline	WHI P131: a quinazoline derivative, inhibitor of glioblastoma cell adhesion and migration
1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone	ZM39923: structure in first source	naphthalenes
juglone	juglone : A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. juglone: structure	hydroxy-1,4-naphthoquinone	geroprotector; herbicide; reactive oxygen species generator
lapachol	lapachol : A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy and 3-methylbut-2-en-1-yl groups at positions 2 and 3, respectively. It is a natural compound that exhibits antibacterial and anticancer properties, first isolated in 1882 from the bark of Tabebuia avellanedae.
beta-lapachone	beta-lapachone : A benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. beta-lapachone: antineoplastic inhibitor of reverse transcriptase, DNA topoisomerase, and DNA polymerase	benzochromenone; orthoquinones	anti-inflammatory agent; antineoplastic agent; plant metabolite
vitamin k 3	Vitamin K 3: A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted to active vitamin K2, menaquinone, after alkylation in vivo.	1,4-naphthoquinones; vitamin K	angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical
aminosalicylic acid	4-aminosalicylic acid : An aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. Aminosalicylic Acid: An antitubercular agent often administered in association with ISONIAZID. The sodium salt of the drug is better tolerated than the free acid.	aminobenzoic acid; phenols	antitubercular agent
quinone	1,4-benzoquinone : The simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. benzoquinone : The simplest members of the class of benzoquinones, consisting of cyclohexadiene which is substituted by two oxo groups. quinone : Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included).	1,4-benzoquinones	cofactor; human xenobiotic metabolite; mouse metabolite
pentamidine	pentamidine : A diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. Pentamidine: Antiprotozoal agent effective in trypanosomiasis, leishmaniasis, and some fungal infections; used in treatment of PNEUMOCYSTIS pneumonia in HIV-infected patients. It may cause diabetes mellitus, central nervous system damage, and other toxic effects.	aromatic ether; carboxamidine; diether	anti-inflammatory agent; antifungal agent; calmodulin antagonist; chemokine receptor 5 antagonist; EC 2.3.1.48 (histone acetyltransferase) inhibitor; NMDA receptor antagonist; S100 calcium-binding protein B inhibitor; trypanocidal drug; xenobiotic
pioglitazone	pioglitazone : A member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. Pioglitazone: A thiazolidinedione and PPAR GAMMA agonist that is used in the treatment of TYPE 2 DIABETES MELLITUS.	aromatic ether; pyridines; thiazolidinediones	antidepressant; cardioprotective agent; EC 2.7.1.33 (pantothenate kinase) inhibitor; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; geroprotector; hypoglycemic agent; insulin-sensitizing drug; PPARgamma agonist; xenobiotic
pyrimethamine	Maloprim: contains above 2 cpds	aminopyrimidine; monochlorobenzenes	antimalarial; antiprotozoal drug; EC 1.5.1.3 (dihydrofolate reductase) inhibitor
sb 202190	4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole: structure given in first source; inhibits p38 MAP kinase	imidazoles; organofluorine compound; phenols; pyridines	apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
sodium fluoride		fluoride salt	mutagen
stearic acid	octadecanoic acid : A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics.	long-chain fatty acid; saturated fatty acid; straight-chain saturated fatty acid	algal metabolite; Daphnia magna metabolite; human metabolite; plant metabolite
imatinib		aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor
suramin	suramin : A member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. Suramin: A polyanionic compound with an unknown mechanism of action. It is used parenterally in the treatment of African trypanosomiasis and it has been used clinically with diethylcarbamazine to kill the adult Onchocerca. (From AMA Drug Evaluations Annual, 1992, p1643) It has also been shown to have potent antineoplastic properties.	naphthalenesulfonic acid; phenylureas; secondary carboxamide	angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug
troglitazone	Troglitazone: A chroman and thiazolidinedione derivative that acts as a PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS (PPAR) agonist. It was formerly used in the treatment of TYPE 2 DIABETES MELLITUS, but has been withdrawn due to hepatotoxicity.	chromanes; thiazolidinone	anticoagulant; anticonvulsant; antineoplastic agent; antioxidant; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; hypoglycemic agent; platelet aggregation inhibitor; vasodilator agent
cantharidin	cantharidin : A monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. Cantharidin: A toxic compound, isolated from the Spanish fly or blistering beetle (Lytta (Cantharis) vesicatoria) and other insects. It is a potent and specific inhibitor of protein phosphatases 1 (PP1) and 2A (PP2A). This compound can produce severe skin inflammation, and is extremely toxic if ingested orally.	cyclic dicarboxylic anhydride; monoterpenoid	EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; herbicide
edetic acid	Edetic Acid: A chelating agent that sequesters a variety of polyvalent cations such as CALCIUM. It is used in pharmaceutical manufacturing and as a food additive.	ethylenediamine derivative; polyamino carboxylic acid; tetracarboxylic acid	anticoagulant; antidote; chelator; copper chelator; geroprotector
bromoacetate
benziodarone	benziodarone: minor descriptor (75-89); on-line & INDEX MEDICUS search BENZOFURANS (68-89) & IODOBENZOATES (74)	aromatic ketone
phenacyl bromide	phenacyl bromide : An alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. phenacyl bromide: structure	acetophenones; alpha-bromoketone	metabolite
trypan blue	VisionBlue: A trypan blue ophthalmic solution.
peracetic acid	peracetic acid : A peroxy acid that is acetic acid in which the OH group is substituted by a hydroperoxy group. It is a versatile oxidising agent that is used as a disinfectant. Peracetic Acid: A liquid that functions as a strong oxidizing agent. It has an acrid odor and is used as a disinfectant.	a peroxy acid	disinfectant; oxidising agent
lawsone	lawsone : 1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. lawsone: a molluscacide from leaves of Lawsonia inermis L. topical sunscreening agent; structure; powdered leaves of Lawsonia inermis(Lythraceae) used as brown hair dye
9,10-phenanthrenequinone	9,10-phenanthrenequinone: structure	phenanthrenes
9,10-anthraquinone	9,10-anthraquinone : An anthraquinone that is anthracene in which positions 9 and 10 have been oxidised to carbonyls.	anthraquinone
1-hydroxy-2-naphthoic acid	1-hydroxy-2-naphthoic acid : A naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. 1-hydroxy-2-naphthoic acid: RN given refers to parent cpd	hydroxy monocarboxylic acid; naphthoic acid; naphthols	bacterial xenobiotic metabolite; fungal xenobiotic metabolite
1-naphthylphenylamine	N-phenyl-1-naphthylamine: RN given refers to 1-naphthylamine cpd; structure	naphthalenes
4-phenylphenol	4-phenylphenol: RN given refers to cpd without isomeric designation biphenyl-4-ol : A member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4.	hydroxybiphenyls
3-hydroxy-2-naphthoic acid	3-hydroxy-2-naphthoic acid: RN given refers to parent cpd	naphthoic acid
quinaldic acid		quinolinemonocarboxylic acid	human metabolite; Saccharomyces cerevisiae metabolite
sulfosalicylic acid	5-sulfosalicylic acid : An arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5.	arenesulfonic acid; benzoic acids; phenols	metabolite
3-hydroxybenzoic acid	3-hydroxybenzoic acid : A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. 3-hydroxybenzoic acid: RN given refers to parent cpd	monohydroxybenzoic acid	bacterial metabolite; plant metabolite
alpha-resorcylic acid	3,5-dihydroxybenzoic acid : A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. alpha-resorcylic acid: RN given refers to parent cpd	dihydroxybenzoic acid; resorcinols	metabolite
adrenalone	adrenalone: RN given refers to parent cpd	aromatic ketone
chlorendic acid	chlorendic acid : A bridged organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with maleic anhydride followed by hydrolysis of the resulting anhydride. A chemical intermediate used in the preparation of fire-retardant polyester resins and plasticisers. chlorendic acid: RN given refers to cpd without isomeric designation	bridged compound; dicarboxylic acid; organochlorine compound	carcinogenic agent
1,4-naphthoquinone	1,4-naphthoquinone : The parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. naphthoquinone : A polycyclic aromatic ketone metabolite of naphthalene.	1,4-naphthoquinones
pamoic acid	pamoic acid: RN given refers to parent cpd; structure	dicarboxylic acid
yohimbine	yohimbine : An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. Yohimbine: A plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic and in the treatment of ERECTILE DYSFUNCTION.	methyl 17-hydroxy-20xi-yohimban-16-carboxylate	alpha-adrenergic antagonist; dopamine receptor D2 antagonist; serotonergic antagonist
3-phenylsalicylic acid	3-phenylsalicylic acid: structure given in first source
evans blue	Evans blue : An organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. Evans Blue: An azo dye used in blood volume and cardiac output measurement by the dye dilution method. It is very soluble, strongly bound to plasma albumin, and disappears very slowly.	organic sodium salt	fluorochrome; histological dye; sodium channel blocker; teratogenic agent
lithocholic acid	lithocholate : A bile acid anion that is the conjugate base of lithocholic acid. lithocholic acid : A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. Lithocholic Acid: A bile acid formed from chenodeoxycholate by bacterial action, usually conjugated with glycine or taurine. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as cholagogue and choleretic.	bile acid; C24-steroid; monohydroxy-5beta-cholanic acid	geroprotector; human metabolite; mouse metabolite
glycyrrhetinic acid		cyclic terpene ketone; hydroxy monocarboxylic acid; pentacyclic triterpenoid	immunomodulator; plant metabolite
naphthazarin	naphthazarin : A naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. naphthazarin: fish toxin; isolated for first time from the walnut onigurmi, Juglans mandshurica maxim var. Sieboldiana Makino; structure	hydroxy-1,4-naphthoquinone	acaricide; antibacterial agent; antineoplastic agent; apoptosis inducer; geroprotector; plant metabolite
plumbagin	plumbagin : A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. plumbagin: a superoxide anion generator	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite
imperatorin	imperatorin : A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. imperatorin: tumor necrosis factor antagonist; furanocoumarin from West African medicinal plant Clausena anisata; structure in Negwer, 5th ed, #3005	psoralens	EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite
oxanilic acid	oxanilic acid: RN given refers to parent cpd; structure
arachidic acid	icosanoic acid : A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications.	long-chain fatty acid; straight-chain saturated fatty acid	plant metabolite
oleanolic acid		hydroxy monocarboxylic acid; pentacyclic triterpenoid	plant metabolite
1,2-naphthoquinone	1,2-naphthoquinone : The parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. naphthalene-1,2-dione: structure given in first source	1,2-naphthoquinones	aryl hydrocarbon receptor agonist; carcinogenic agent
phthalonic acid	phthalonic acid: structure
coumarin-3-carboxylic acid	coumarin-3-carboxylic acid: structure given in first source	coumarins
3,5-dibromotyrosine	3,5-dibromotyrosine: used to synthesize various secondary metabolites from marine sponges	monocarboxylic acid
1,2-dihydroxynaphthalene	1,2-dihydroxynaphthalene: RN given refers to parent cpd	naphthalenediol	mouse metabolite
2-naphthylacetic acid	2-naphthylacetic acid : A naphthylacetic acid carrying a carboxy group at position 2. 2-naphthylacetic acid: RN given refers to parent cpd	naphthylacetic acid
mandelic acid, (r)-isomer	(R)-mandelic acid : The (R)-enantiomer of mandelic acid.	mandelic acid	human xenobiotic metabolite
phenylglyoxylic acid	phenylglyoxylic acid : A 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group. phenylglyoxylic acid: styrene metabolite	2-oxo monocarboxylic acid	biomarker; human xenobiotic metabolite
erythromycin	erythromycin : Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus). erythromycin A : An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Erythromycin: A bacteriostatic antibiotic macrolide produced by Streptomyces erythreus. Erythromycin A is considered its major active component. In sensitive organisms, it inhibits protein synthesis by binding to 50S ribosomal subunits. This binding process inhibits peptidyl transferase activity and interferes with translocation of amino acids during translation and assembly of proteins.	cyclic ketone; erythromycin
phenylphosphate	phenyl phosphate : An aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. phenylphosphate: structure given in first source	aryl phosphate	mouse metabolite
carmine	Carmine: Coloring matter from the insect Coccus cacti L. It is used in foods, pharmaceuticals, toiletries, etc., as a dye, and also has use as a microscopic stain and biological marker.
glycyrrhizic acid	glycyrrhizinic acid : A triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid.	enone; glucosiduronic acid; pentacyclic triterpenoid; tricarboxylic acid; triterpenoid saponin	EC 3.4.21.5 (thrombin) inhibitor; plant metabolite
2-methoxy-1,4-naphthoquinone	2-methoxy-1,4-naphthoquinone : A naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. 2-methoxy-1,4-naphthoquinone: isolated from Swertia calycina; structure in first source	1,4-naphthoquinones; enol ether	antimicrobial agent; metabolite; plant metabolite
palmatine	burasaine: structure in first source	berberine alkaloid; organic heterotetracyclic compound	plant metabolite
alpha-tocopherol succinate		hemisuccinate; tocol
phosphotyrosine	O(4)-phospho-L-tyrosine : A non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. Phosphotyrosine: An amino acid that occurs in endogenous proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis.	L-tyrosine derivative; non-proteinogenic L-alpha-amino acid; O(4)-phosphotyrosine	Escherichia coli metabolite; immunogen
allura red ac dye	Allura Red AC Dye: new monoazo dye proposed as color additive in various food products; RN given refers to di-Na salt; structure
triciribine phosphate
staurosporine		indolocarbazole alkaloid; organic heterooctacyclic compound	apoptosis inducer; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; geroprotector
vanadates	vanadate(3-) : A vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. Vanadates: Oxyvanadium ions in various states of oxidation. They act primarily as ion transport inhibitors due to their inhibition of Na(+)-, K(+)-, and Ca(+)-ATPase transport systems. They also have insulin-like action, positive inotropic action on cardiac ventricular muscle, and other metabolic effects.	trivalent inorganic anion; vanadium oxoanion	EC 3.1.3.1 (alkaline phosphatase) inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor
ursolic acid		hydroxy monocarboxylic acid; pentacyclic triterpenoid	geroprotector; plant metabolite
betulinic acid		hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-HIV agent; anti-inflammatory agent; antimalarial; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; plant metabolite
4-methylumbelliferyl phosphate
2-bromo-4'-nitroacetophenone
5,5'-methylenedisalicylic acid	5,5'-methylenedisalicylic acid: inhibits attachment of ribosomes to microsomal membranes; RN given refers to parent cpd; structure in first source & Merck Index, 9th ed, #5934
5-fluorosalicylic acid	5-fluorosalicylic acid: structure given in first source; product from action of alkaline phosphatase on 5-fluorosalicyl phosphate; forms highly fluorescent terbium ternary complex
atranorin	atranorin: RN given refers to parent cpd; structure given in first source	carbonyl compound
aminoquinuride
buparvaquone	buparvaquone: used in therapy of theileriasis; structure given in first source
avarol	avarol: RN given refers to parent cpd; extract from Dysidea avara(sea sponge)
illimaquinone	illimaquinone: structure given in first source; isolated from the Red Sea sponge Smenospongia; inhibits the RNase H. activity of HIV-1 reverse transcriptase	monohydroxy-1,4-benzoquinones; prenylquinone	metabolite
picropodophyllin	picropodophyllin: isolated from American May apple (Podophyllum); inhibits IGF-I autophosphorylation without interfering with tyrosine kinase activity picropodophyllotoxin : An organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents.	furonaphthodioxole; lignan; organic heterotetracyclic compound	antineoplastic agent; insulin-like growth factor receptor 1 antagonist; plant metabolite; tyrosine kinase inhibitor
kaurenoic acid		ent-kaurane diterpenoid	anti-HIV-1 agent; antineoplastic agent; plant metabolite
beta-amyrin	beta-amyrin : A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. beta-amyrin: alpha-amyrin is also available; a 5 ring triterpene derived from oleanane that differs from alpha-amyrin in having the 29-carbon at the 20 position; RN given refers to (3 beta)-isomer	pentacyclic triterpenoid; secondary alcohol	Aspergillus metabolite; plant metabolite
lobaric acid	lobaric acid: inhibits formation of leukotrienes C4, D4, and E4; also reduces muscle contraction; structure in first source	carbonyl compound
alpha-amyrin	alpha-amyrin : A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. alpha-amyrin: beta-amyrin is also available; a 5 ring triterpene derived from taraxasterol that differs from beta-amyrin in having the 29-carbon at the 19 position	pentacyclic triterpenoid; secondary alcohol
sigmoidin a	sigmoidin A : A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and prenyl groups at positions 2' and 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. sigmoidin A: isolated from Erythrina sigmoidea; structure given in first source	4'-hydroxyflavanones; tetrahydroxyflavanone	anti-inflammatory agent; anti-obesity agent; antibacterial agent; metabolite; radical scavenger
madecassic acid		monocarboxylic acid; pentacyclic triterpenoid; tetrol	antioxidant; plant metabolite
maslinic acid	(2Alpha,3beta)-2,3-dihydroxyolean-12-en-28-oic acid: from Luehea divaricata and Agrimonia eupatoria	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite
methyl orsellinate	methyl orsellinate: orcinol derivative from the lichen Peltigera leucophlebia (Peltigeraceae); structure in first source	hydroxybenzoic acid	metabolite
rosiglitazone		aminopyridine; thiazolidinediones	EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; insulin-sensitizing drug
ortho-(1-naphthoyl)benzoic acid	ortho-(1-naphthoyl)benzoic acid: structure in first source
chloropyramine hydrochloride
4-nitrophenyl sulfate	4-nitrophenyl hydrogen sulfate : An aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. 4-nitrophenyl sulfate : An aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. 4-nitrophenyl sulfate: RN given refers to parent cpd	aryl sulfate; C-nitro compound	human metabolite
benzylphosphonic acid		benzenes
3-bromo-4,5-dihydroxybenzaldehyde	3-bromo-4,5-dihydroxybenzaldehyde: a natural antioxidant from red algae (e.g., Rhodomela confervoides, Polysiphonia morrowii, and Polysiphonia urceolata)
nsc-87877	NSC-87877: potent Shp2 (nonreceptor protein tyrosine phosphatase) inhibitor; structure in first source
prunin protein, prunus	naringenin 7-O-beta-D-glucoside : A flavanone 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. prunin protein, Prunus: a legumin-like type of globulin; structure given in first source	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; flavanone 7-O-beta-D-glucoside; monosaccharide derivative	antibacterial agent; antilipemic drug; hypoglycemic agent; metabolite
uvaol	uvaol: from Vauquelinia corymbosa (Rosaceae)	triterpenoid	metabolite
rac-glycerol 1-monodecanoate	1-monodecanoylglycerol : A 1-monoglyceride that has decanoyl (capryl) as the acyl group. rac-1-monodecanoylglycerol : A rac-1-monoacylglycerol composed of equal amounts of 3-decanoyl-sn-glycerol and 1-decanoyl-sn-glycerol. rac-glycerol 1-monodecanoate: a monoglyceride of capric acid	rac-1-monoacylglycerol
osajin	osajin: from Maclura pomifera	isoflavanones
benzo(b)thiophene-2-carboxylic acid	benzo(b)thiophene-2-carboxylic acid: for prevention of osteoporosis; structure given in first source
6,7-dichloroquinoline-5,8-dione	6,7-dichloro-5,8-quinolinedione: structure in first source
1-amino-2-phenylethylphosphonic acid	1-amino-2-phenylethylphosphonic acid: RN given refers to cpd without isomeric designation: structure given in first source
tingenone	tingenone: quinonoid triterpene isolated from Euonymus tingens
erythrodiol		diol; pentacyclic triterpenoid; primary alcohol; secondary alcohol	plant metabolite
geniposide		terpene glycoside
4-methoxymandelic acid	4-methoxymandelic acid: RN given refers to parent cpd; structure given in first source
liquiritigenin	4',7-dihydroxyflavanone : A dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. liquiritigenin : A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. liquiritigenin: structure given in first source; isolated from Pterocarpus marsupium	4',7-dihydroxyflavanone	hormone agonist; plant metabolite
tanshinone	tanshinone: from root of Salvia miltiorrhiza Bunge; RN given refers to tanshinone I; cardioprotective agent and neuroprotective agent	abietane diterpenoid	anticoronaviral agent
asiatic acid		monocarboxylic acid; pentacyclic triterpenoid; triol	angiogenesis modulating agent; metabolite
phaseollidin	phaseollidin : A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10. phaseollidin: from Erythrina burana; RN refers to (6aR-cis)-isomer; structure given in first source	pterocarpans
celastrol		monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite
gefitinib		aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
glabridin		hydroxyisoflavans	antiplasmodial drug
lestaurtinib		indolocarbazole
perifosine		ammonium betaine; phospholipid	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
vatalanib		monochlorobenzenes; phthalazines; pyridines; secondary amino compound	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist
oleanolic acid 3-acetate	oleanolic acid 3-acetate: from Gardenia jasminoides; RN given for (3beta)-isomer
ruboxistaurin	ruboxistaurin: inhibits protein kinase C beta; structure in first source
moracin c		benzofurans
canertinib		monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
birb 796		aromatic ether; morpholines; naphthalenes; pyrazoles; ureas	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; immunomodulator
ertiprotafib	ertiprotafib: a hypoglycemic agent; structure in first source
1,1,1-triacetoxy-1,1-dihydro-1,2-benziodoxol-3(1h)-one	1,1,1-triacetoxy-1,1-dihydro-1,2-benziodoxol-3(1H)-one: used to oxidize primary alcohols to aldehydes and secondary alcohols to ketones; structure in first source
cryptotanshinone	cryptotanshinone: from Salvia miltiorrhiza	abietane diterpenoid	anticoronaviral agent
cyc 202	seliciclib : 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors.	2,6-diaminopurines	antiviral drug; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
tanshinone ii a	tashinone IIA: a cardiovascular agent with antineoplastic activity; isolated from Salvia miltiorrhiza; structure in first source	abietane diterpenoid
boswellic acid	boswellic acid: ursane type; RN given refers to (3alpha,4beta)-isomer; active principle of salai guggal; see also record for salai guggal	triterpenoid
abt 980
sb 203580		imidazoles; monofluorobenzenes; pyridines; sulfoxide	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector; Hsp90 inhibitor; neuroprotective agent
enzastaurin		indoles; maleimides
erlotinib		aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor
Chromone-3-carboxylic acid		chromones
cyperin	cyperin: a phytotoxin; structure in first source	aromatic ether
procurcumenol	procurcumenol: RN given for (1S-(1alpha,3abeta,8aalpha))-isomer; epiprocurcumenol is the (1S-(1alpha,3aalpha,8aalpha))-isomer; a TNF-alpha antagonist isolated from Curcuma zedoaria; structure in first source	sesquiterpenoid
lapatinib		furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor
sorafenib		(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor
pinocembrin
benzarone	benzarone: antihemorrhagic agent; structure	1-benzofurans
5-methoxycanthin-6-one	5-methoxycanthin-6-one: isolated from Zanthoxylum chiloperone; structure in first source	alkaloid; organic heterotetracyclic compound
nsc-89199	estramustine phosphate : A steroid phosphate which is the 17-O-phospho derivative of estramustine.	carbamate ester; organochlorine compound; steroid phosphate
estramustine	estramustine : A carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. Estramustine: A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent
lupeol		pentacyclic triterpenoid; secondary alcohol	anti-inflammatory drug; plant metabolite
nsc 95397		1,4-naphthoquinones
o-iodoxybenzoic acid	1-hydroxy-1,3-dioxobenziodoxole : A benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position. It is a mild and efficient hypervalent iodine synthetic reagent used to carry out several selective oxidation reactions. o-iodoxybenzoic acid: structure in first source	benziodoxole	EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; oxidising agent
nsc 663284	NSC 663284: structure in first source	quinolone
nsc668394
pomolic acid	pomolic acid: from Rosa woodsii & Hyptis capitata; structure in first source	triterpenoid	metabolite
nexavar		organosulfonate salt
naringenin	(S)-naringenin : The (S)-enantiomer of naringenin.	(2S)-flavan-4-one; naringenin	expectorant; plant metabolite
mandelic acid, (s)-isomer		(2S)-2-hydroxy monocarboxylic acid; mandelic acid
Tautomycin		carboxylic ester
abyssinone v	abyssinone V : A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. abyssinone V: isolated from Erythrina sigboidea; RN from Chemical Abstracts Index Guide; structure given in first source	4'-hydroxyflavanones; phenols; trihydroxyflavanone	metabolite
genipin		iridoid monoterpenoid	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cross-linking reagent; hepatotoxic agent; uncoupling protein inhibitor
naringin		(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; neohesperidoside	anti-inflammatory agent; antineoplastic agent; metabolite
isonaringin	isonaringin: structure in first source narirutin : A disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage.	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; rutinoside	anti-inflammatory agent; antioxidant; metabolite
syringaresinol	(+)-syringaresinol : The (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol.	syringaresinol	antineoplastic agent
yangambin		lignan
2-(oxaloamino)benzoic acid		(oxaloamino)benzoic acid
resveratrol	trans-resveratrol : A resveratrol in which the double bond has E configuration.	resveratrol	antioxidant; phytoalexin; plant metabolite; quorum sensing inhibitor; radical scavenger
cyanoginosin lr	cyanoginosin LR: cyclic heptapeptide from cyanobacterium Microcystis aeruginosa microcystin-LR : A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins.	microcystin	bacterial metabolite; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; environmental contaminant; xenobiotic
palmitoleic acid	hexadecenoate : A long-chain unsaturated fatty acid anion that is the conjugate base of hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.	hexadec-9-enoic acid	algal metabolite; Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; Escherichia coli metabolite; human blood serum metabolite
oleic acid	oleic acid : An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. Oleic Acid: An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed)	octadec-9-enoic acid	antioxidant; Daphnia galeata metabolite; EC 3.1.1.1 (carboxylesterase) inhibitor; Escherichia coli metabolite; mouse metabolite; plant metabolite; solvent
okadaic acid		polycyclic ether	calcium ionophore; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; marine metabolite
pd 173955	PD 173955: inhibits src family-selective tyrosine kinase; structure in first source	aryl sulfide; dichlorobenzene; methyl sulfide; pyridopyrimidine	tyrosine kinase inhibitor
(+)-usnic acid		usnic acid
shikonin	shikonin: a naphthazarin; has antineoplastic and angiogenesis inhibiting activities	hydroxy-1,4-naphthoquinone
gancaonin I	gancaonin I : A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis.	1-benzofurans; aromatic ether; resorcinols	antibacterial agent; plant metabolite
6,8-diprenylgenistein	5,7,4'-trihydroxy-6,8-diprenylisoflavone : A member of the class of 7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. 6,8-diprenylgenistein: a lysoPAF acetyltransferase inhibitor isolated from licorice root; structure in first source	7-hydroxyisoflavones	antibacterial agent; plant metabolite
licoricidin	licoricidin : A member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. licoricidin: a lysoPAF acetyltransferase inhibitor isolated from licorice root; structure in first source	aromatic ether; hydroxyisoflavans; methoxyisoflavan	antibacterial agent; plant metabolite
Euchrestaflavanone A		flavanones
moronic acid	moronic acid : A pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. moronic acid: from root bark extract of Ozoroa mucronata; RN & N1 from 9th CI	pentacyclic triterpenoid	anti-HIV agent; anti-HSV-1 agent; metabolite
morolic acid	morolic acid: from Pistacia terebinthus galls; structure in first source
4-phenyl-4-oxo-2-hydroxybuten-2-oic acid	2,4-dioxo-4-phenylbutanoic acid: structure in first source
licocoumarone	licocoumarone : A member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. licocoumarone: has anti-inflammatory activity; isolated from Glycyrrhiza uralensis; structure in first source	1-benzofurans; aromatic ether; resorcinols	antibacterial agent; apoptosis inducer; EC 1.4.3.4 (monoamine oxidase) inhibitor; plant metabolite
Methyl Haematommate		4-hydroxybenzoate ester
2-hydroxycinnamic acid	2-coumaric acid : A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. trans-2-coumaric acid : The trans-isomer of 2-coumaric acid.	2-coumaric acid; phenols	antioxidant; metabolite
trans-4-coumaric acid	4-coumaric acid : A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. hydroxycinnamic acid : Any member of the class of cinnamic acids carrying one or more hydroxy substituents. trans-4-coumaric acid : The trans-isomer of 4-coumaric acid.	4-coumaric acid	food component; mouse metabolite; plant metabolite
isoliquiritigenin		chalcones	antineoplastic agent; biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; GABA modulator; geroprotector; metabolite; NMDA receptor antagonist
s 1033		(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
cefsulodin	cefsulodin : A pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. Cefsulodin: A pyridinium-substituted semisynthetic, broad-spectrum antibacterial used especially for Pseudomonas infections in debilitated patients.	cephalosporin; organosulfonic acid; primary carboxamide	antibacterial drug
ag-213	tyrphostin 47: inhibits protein-tyrosine kinase activity of EGF-R both in vitro and in living cells;
caffeic acid	trans-caffeic acid : The trans-isomer of caffeic acid.	caffeic acid	geroprotector; mouse metabolite
4-chloro-N-(3,4,5-trimethoxyphenyl)-5-dithiazolimine		methoxybenzenes; substituted aniline
2-aminochromone-3-carboxaldehyde	2-aminochromone-3-carboxaldehyde: structure in first source
nq301	NQ301: structure in first source
6-(1,4,5,7-tetramethyl-6-pyrrolo[3,4-d]pyridazinyl)quinoline		quinolines
2-[6-(carboxymethyl)-9-ethyl-3-carbazolyl]acetic acid		carbazoles
5-(5-bromo-2-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole		oxadiazole; ring assembly
N-(2-furanylmethyl)-2-imino-5-oxo-1-(2-phenylethyl)-3-dipyrido[1,2-d-3',4'-f]pyrimidinecarboxamide		pyridopyrimidine
2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone		aromatic ketone
chlorogenic acid	caffeoylquinic acid: Antiviral Agent; structure in first source chlorogenate : A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3.	cinnamate ester; tannin	food component; plant metabolite
xl147		aromatic amine; benzothiadiazole; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
(4,7-dichloro-1,3-benzothiazol-2-yl)hydrazine		benzothiazoles
1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-6-fluoro-4-oxo-3-quinolinecarboxylic acid		quinolines
N-[4-[[[(3-bromo-4-methylphenyl)-oxomethyl]hydrazo]-oxomethyl]phenyl]pentanamide		amidobenzoic acid
2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1H-pyrrol-2-yl)ethanone		aryl sulfide
2-phenyl-N-(2-piperidin-1-ylethyl)quinolin-4-amine		quinolines
tocopherylquinone	tocopherylquinone: RN refers to (3R-(3R,7R,11R*))-isomer; structure
2-[4-(2-methyl-4-quinolinyl)-1-piperazinyl]-4-phenylthiazole		piperazines; pyridines
estrone sulfate	estrone sulfate: sulfoconjugated estrone; RN given refers to parent cpd	17-oxo steroid; steroid sulfate	human metabolite; mouse metabolite
bms 387032	N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide: a CDK2 inhibitor with antineoplastic activity; structure in first source N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide : A secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties.	1,3-oxazoles; 1,3-thiazoles; organic sulfide; piperidinecarboxamide; secondary carboxamide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
sf 2370	K-252a : A organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a SF 2370: indolocarbazole isolated from Actinomadura sp. SF-2370; structure given in first source	bridged compound; gamma-lactam; methyl ester; organic heterooctacyclic compound	antimicrobial agent; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; tropomyosin-related kinase B receptor antagonist
tandutinib		aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
vx-745		aryl sulfide; dichlorobenzene; difluorobenzene; pyrimidopyridazine	anti-inflammatory drug; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
dasatinib	dasatinib (anhydrous) : An aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)-1,3-thiazole-5-carboxamide: a dasatinib prodrug; structure in first source	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor
ha 1100	HA 1100: intracellular calcium antagonist
7-epi-hydroxystaurosporine
zd 6474	CH 331: structure in first source	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor
2-[8-(6-amino-1H-benzimidazol-2-yl)octyl]-3H-benzimidazol-5-amine		benzimidazoles
nsc 117199
4-(dimethylsulfamoyl)benzoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester		benzoxazine
illudalic acid	illudalic acid: isolated from Clitocybe illudens; structure in first source
alizarin red s	alizarin red S : An organic sodium salt having 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. Alizarin Red S: RN given refers to parent cpd; structure	organic sodium salt; organosulfonate salt	histological dye
4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1h-imidazol-2-yl)benzamide	4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide: a TGF-beta type I receptor kinase activity inhibitor	benzamides; benzodioxoles; imidazoles; pyridines	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
2-[2-[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetic acid ethyl ester		alpha-amino acid ester
imd 0354	N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide: a cardioprotective agent that inhibits IkappaB kinase beta (IKKbeta); structure in first source	benzamides
ginkgetin	ginkgetin : A biflavonoid that is the 7,4'-dimethyl ether derivative of amentoflavone. Isolated from Ginkgo biloba and Dioon, it exhibits anti-HSV-1, antineoplastic and inhibitory activities towards arachidonate 5-lipoxygenase and cyclooxygenase 2. ginkgetin: from Cephalotaxus drupacea; biflavone; active against HSV-1; structure given in first source	biflavonoid; hydroxyflavone; methoxyflavone; ring assembly	anti-HSV-1 agent; antineoplastic agent; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; metabolite
quercetin		7-hydroxyflavonol; pentahydroxyflavone	antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger
trans-phytol	trans-phytol: structure in first source	diterpenoid; long-chain primary fatty alcohol	algal metabolite; plant metabolite; schistosomicide drug
linoleic acid	linoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. Linoleic Acid: A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed)	octadecadienoic acid; omega-6 fatty acid	algal metabolite; Daphnia galeata metabolite; plant metabolite
5'-o-caffeoylquinic acid	trans-5-O-caffeoyl-D-quinic acid : A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid.	cinnamate ester; cyclitol carboxylic acid	plant metabolite
isobavachalcone	isobavachalcone : A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. isobavachalcone: RN given for (E)-isomer; structure in first source	chalcones; polyphenol	antibacterial agent; metabolite; platelet aggregation inhibitor
eupatoriopicrine		germacranolide
amentoflavone		biflavonoid; hydroxyflavone; ring assembly	angiogenesis inhibitor; antiviral agent; cathepsin B inhibitor; P450 inhibitor; plant metabolite
baicalein		trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; ferroptosis inhibitor; geroprotector; hormone antagonist; plant metabolite; prostaglandin antagonist; radical scavenger
cupressuflavone	cupressuflavone : A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. cupressuflavone: from Cupressus macrocarpa; structure in first source	biflavonoid; hydroxyflavone; ring assembly	EC 3.4.21.37 (leukocyte elastase) inhibitor; metabolite; radical scavenger
euxanthone	euxanthone : A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense.	phenols; xanthones	metabolite; plant metabolite
mangostin	alpha-mangostin : A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. mangostin: xanthone from rind of Garcinia mangostana Linn. fruit	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite
norlichexanthone	norlichexanthone : A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. norlichexanthone: isolated from fungus P16; structure in first source	polyphenol; xanthones	antimalarial; fungal metabolite
morin	morin : A pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. morin: a light yellowish pigment found in the wood of old fustic (Chlorophora tinctoria)	7-hydroxyflavonol; pentahydroxyflavone	angiogenesis modulating agent; anti-inflammatory agent; antibacterial agent; antihypertensive agent; antineoplastic agent; antioxidant; EC 5.99.1.2 (DNA topoisomerase) inhibitor; hepatoprotective agent; metabolite; neuroprotective agent
morusin	morusin : An extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. morusin: from Morus root bark; structure given in first source	extended flavonoid; trihydroxyflavone	antineoplastic agent; plant metabolite
robustaflavone	robustaflavone : A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. robustaflavone: bis-apigenin coupled at 6 and 3' positions; a potential non-nucleoside anti-hepatitis B agent;	biflavonoid; hydroxyflavone; ring assembly	anti-HBV agent; antineoplastic agent; antioxidant; metabolite
sciadopitysin	sciadopitysin : A biflavonoid that is a 7, 4', 4'''-trimethyl ether derivative of amentoflavone. sciadopitysin: biflavonoid from Taxus celebica & Ginkgo biloba	biflavonoid; hydroxyflavone; methoxyflavone; ring assembly	bone density conservation agent; platelet aggregation inhibitor
scutellarein	scutellarein : Flavone substituted with hydroxy groups at C-4', -5, -6 and -7. scutellarein: aglycone of scutellarin from Scutellaria baicalensis; carthamidin is 2S isomer of scutellarein; do not confuse with isoscutellarein and/or isocarthamidin which are respective regioisomers, or with the scutelarin protein	tetrahydroxyflavone	metabolite
tricetin	tricetin : Flavone hydroxylated at positions 3', 4', 5, 5' and 7.	pentahydroxyflavone	antineoplastic agent; metabolite
trans-2,3',4,5'-tetrahydroxystilbene	trans-2,3',4,5'-tetrahydroxystilbene: hydroxystilbene oxyresveratrol	stilbenoid
chicoric acid	chicoric acid: inhibits HIV-1 integrase	organooxygen compound	geroprotector; HIV-1 integrase inhibitor
3,4-di-o-caffeoylquinic acid	3,4-di-O-caffeoylquinic acid: isolated from Siphonostegia chinensis	quinic acid
rottlerin	rottlerin : A chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. rottlerin: an angiogenesis inhibitor; an inhibitor of protein kinase Cdelta (PKCdelta) and calmodulin kinase III; RN refers to (E)-isomer; do not confuse this chalcone with an anthraquinone that is also called rottlerin (RN 481-72-1);	aromatic ketone; benzenetriol; chromenol; enone; methyl ketone	anti-allergic agent; antihypertensive agent; antineoplastic agent; apoptosis inducer; K-ATP channel agonist; metabolite
ellagic acid		catechols; cyclic ketone; lactone; organic heterotetracyclic compound; polyphenol	antioxidant; EC 1.14.18.1 (tyrosinase) inhibitor; EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor; EC 2.4.1.1 (glycogen phosphorylase) inhibitor; EC 2.5.1.18 (glutathione transferase) inhibitor; EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor; EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor; EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; food additive; fungal metabolite; geroprotector; plant metabolite; skin lightening agent
astrogorgiadiol	astrogorgiadiol: structure in first source	sesquiterpenoid
sirolimus	sirolimus : A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. Sirolimus: A macrolide compound obtained from Streptomyces hygroscopicus that acts by selectively blocking the transcriptional activation of cytokines thereby inhibiting cytokine production. It is bioactive only when bound to IMMUNOPHILINS. Sirolimus is a potent immunosuppressant and possesses both antifungal and antineoplastic properties.	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor
alvocidib	alvocidib : A synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. alvocidib: structure given in first source	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
calyculin a	calyculin A: RN given refers to (5S-(5alpha(2R(1S,3S,4S,5R,6R,7E,9E,11E,13Z),3R),7beta(E(S)),*beta,9alpha))-isomer
eurycarpin b	eurycarpin B: from the roots of Glycyrrhiza eurycarpa; structure in first source	isoflavonoid
glycycoumarin	glycycoumarin : A member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. glycycoumarin: from the root of Glycyrrhizae Radix, acts as a potent antispasmodic through inhibition of phosphodiesterase 3; structure in first source	aromatic ether; coumarins; resorcinols	antispasmodic drug; plant metabolite
licochalcone a	licochalcone A: has both anti-inflammatory and antineoplastic activities; structure given in first source; isolated from root of Glycyrrhiza inflata; RN given refers to (E)-isomer	chalcones
Licoflavone A		flavones
muromonab-cd3	cudraflavone B : An extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. cudraflavone B: antiproliferative from Cudrania tricuspidata	extended flavonoid; pyranochromane; trihydroxyflavone	anti-inflammatory agent; plant metabolite
(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside	(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside : A stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. 2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucopyranoside: Tyrosinase inhibitor from Polygonum multiflorum; structure in first source	beta-D-glucoside; resorcinols; stilbenoid	anti-inflammatory agent; antioxidant; apoptosis inhibitor; cardioprotective agent; cyclooxygenase 2 inhibitor; platelet aggregation inhibitor
caulerpin	caulerpin: pigment from green algae, Caulerpa lamourouxii; structure
bosutinib	4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile: a Src kinase inhibitor; structure in first source	aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor
orantinib	orantinib : An oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. orantinib: an antiangiogenic agent
su 11248		monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist
palbociclib		aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
jnj-7706621		sulfonamide
auriculasin	auriculasin: isolated from the fruits of Maclura pomifera; structure in first source	isoflavanones
2-amino-6-chloropurine	6-chloroguanine : An organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6. 6-chloroguanine: an antimalarial that inhibits hypoxanthine-guanine-xanthine phosphoribosyltransferase; structure in first source	2-aminopurines; organochlorine compound
grifolin	grifolin: antibiotic isolated from Grifola confluens	sesquiterpenoid
gamma-mangostin	gamma-mangostin : A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 6 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antitumour activity.	phenols; xanthones	antineoplastic agent; plant metabolite; protein kinase inhibitor
Norartocarpetin		flavones
alpinumisoflavone	alpinumisoflavone: extract from twigs of poisonous British plant	isoflavanones	metabolite
vx680		N-arylpiperazine
4-hydroxylonchocarpin	4-hydroxylonchocarpin: structure in first source
gw-5074
cyc 116	4-methyl-5-(2-(4-morpholinophenylamino)pyrimidin-4-yl)thiazol-2-amine: an aurora kinase inhibitor; structure in first source
cyanoginosin-la	cyanoginosin-LA: from cyanobacterium Microcystis aeruginosa	peptide
broussochalcone a	broussochalcone A: RN given for (E)-isomer; inhibits neutrophil respiratory burst; structure in first source
everolimus		cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor
calyculin c	calyculin C: from the marine sponge Discodermia calyx; structure in first source
ekb 569	EKB 569: an EGF receptor kinase inhibitor	aminoquinoline; monocarboxylic acid amide; monochlorobenzenes; nitrile	protein kinase inhibitor
axitinib		aryl sulfide; benzamides; indazoles; pyridines	antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist
4,5-di-O-caffeoylquinic acid		quinic acid
indigo carmine	3,5-di-O-(E)-caffeoylquinic acid: from roots of Lychnophora ericoides; structure in first source 3,5-di-O-caffeoyl quinic acid : A carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities.
stigmasterol 3-o-beta-d-glucopyranoside	stigmasterol 3-O-beta-D-glucopyranoside: an antioxidant from Monochoria vaginalis; structure in first source stigmasterol 3-O-beta-D-glucoside : A steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from Symplocos lancifolia.	beta-D-glucoside; monosaccharide derivative; phytosterols; steroid saponin	metabolite
cefdinir		cephalosporin; ketoxime	antibacterial drug
temsirolimus		macrolide lactam
pd 184352	2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,4-difluorobenzamide: inhibits MAP kinase kinase; structure in first source	aminobenzoic acid
on 01910	N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine : A glycine derivative that is glycine in which one of the hydrogens of the amino group is substituted by a 2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl group. ON 01910: a Plk1 inhibitor with antineoplastic activity; structure in first source rigosertib : An N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties.	N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine	antineoplastic agent; apoptosis inducer; EC 2.7.11.21 (polo kinase) inhibitor; microtubule-destabilising agent
corosolic acid		triterpenoid	metabolite
jnj 10198409
av 412
telatinib
y-39983	Y-39983: SNJ-1656 is an ophthalmic solution of Y-39983; ROCK (rho kinase) inhibitor, promotes regeneration of crushed axons of retinal ganglion cells; structure in first source	pyrrolopyridine
cp 547632	3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-pyrrolidin-1-ylbutyl)ureido)isothiazole-4-carboxylic acid amide: inhibits vascular endothelial growth factor receptor-2 tyrosine kinase; structure in first source
bms345541	4(2'-aminoethyl)amino-1,8-dimethylimidazo(1,2-a)quinoxaline: structure in first source	quinoxaline derivative
lenvatinib	lenvatinib : A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine.	aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist
pd 0325901	mirdametinib: has antineoplastic activity; appears to be a MEK inhibitor PD 0325901 : A hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer).	difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound	antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor
midostaurin	midostaurin : An organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine.	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor
licochalcone c	licochalcone C: has cardioprotective, antioxidant, anti-inflammatory and anti-apoptotic activities; isolated from licorice; structure in first source
11-keto-boswellic acid
px-866	PX-866 : An organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. PX-866: inhibitor of phosphoinositide-3-kinase signaling with antitumor activity; structure in first source	acetate ester; delta-lactone; organic heterotetracyclic compound; tertiary amino compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
gambogic acid	gambogic acid: RN given refers to (1R-(1alpha,1(Z),3abeta,5alpha,11beta,14aS*))-isomer	pyranoxanthones	metabolite
ripasudil		isoquinolines
4-(3-(1-adamantyl)-4-hydroxyphenyl)-3-chlorocinnamic acid
osi 930	OSI 930: inhibits both receptor tyrosine kinase Kit and kinase insert domain receptor; structure in first source	aromatic amide
ki 20227
scio-469	SCIO-469: a small-molecule p38 mitogen-activated protein (MAP) kinase inhibitor for potential oral therapy for inflammatory disorders; in phase lib clinical trials for rheumatoid arthritis 4/2004 talmapimod : An indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties.	aromatic amide; aromatic ketone; chloroindole; dicarboxylic acid diamide; indolecarboxamide; monofluorobenzenes; N-acylpiperazine; N-alkylpiperazine	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
cp 724714	2-methoxy-N-(3-(4-((3-methyl-4-((6-methyl-3-pyridinyl)oxy)phenyl)amino)-6-quinazolinyl)-2-propenyl)acetamide: CP-724714 is the ((2E)-isomer, 1:1.5 succinate); structure in first source	2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; hepatotoxic agent
pi103	PI103: pyridofuropyrimidine antineoplastic; a potent inhibitor of class I phosphatidylinositide 3-kinases (PI3K); structure in first soruce	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
hmn-214	(E)-4-(2-(2-(N-acetyl-N-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide: an antineoplastic agent; structure in first source
tivozanib	N-(2-chloro-4-((6,7-dimethoxy-4-quinolyl)oxy)phenyl)-N'-(5-methyl-3-isoxazolyl)urea: KNR-951 is the HCl, monohydrate salt; an antineoplastic agent; structure in first source	aromatic ether
hki 272		nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor
msi 1436	3-N-1(spermine)-7, 24-dihydroxy-5-cholestane 24-sulfate: a spermine-cholesterol adduct which causes reversible suppression of food and fluid intake in mammals resulting in profound weight loss, not associated with other signs or symptoms of illness, and which exhibits antidiabetic properties in genetically obese mice	bile acid
tofacitinib	tofacitinib : A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis.	N-acylpiperidine; nitrile; pyrrolopyrimidine; tertiary amino compound	antirheumatic drug; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
n-(6-chloro-7-methoxy-9h-beta-carbolin-8-yl)-2-methylnicotinamide
cediranib		aromatic ether
tae226	TAE226: an adhesion kinase inhibitor, offers an attractive therapeutic approach in ovarian carcinoma; structure in first source	morpholines
masitinib		1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor
methyl 3,5-di-o-caffeoyl quinate	3,5-dicaffeoylquinic acid methyl ester: results suggest that the effect of 3,5-dicaffeoylquinic esters on CHS is associated with a decrease in the production of interleukins, but not with the inhibition of iNOS expression. Moreover, esterification of the carboxyl group at C-1 enhanced protection against tyrosine nitration in the skin methyl 3,5-di-O-caffeoyl quinate : A methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity.
ly-2157299	LY-2157299 : A pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. LY-2157299: an orally active transforming growth factor beta receptor (TGF-beraR) kinase inhibitor	aromatic amide; methylpyridines; monocarboxylic acid amide; pyrrolopyrazole; quinolines	antineoplastic agent; TGFbeta receptor antagonist
pazopanib	pazopanib : A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. pazopanib: a protein kinase inhibitor	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist
azd 6244	AZD 6244: a MEK inhibitor	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
su 14813	5-((5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide: has both antineoplastic and antiangiogenic activities; structure in first source
bibw 2992		aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor
binimetinib	binimetinib : A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib.	benzimidazoles; bromobenzenes; hydroxamic acid ester; monofluorobenzenes; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
sotrastaurin	sotrastaurin : A member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. sotrastaurin: a potent protein kinase C-selective inhibitor; structure in first source	indoles; maleimides; N-alkylpiperazine; N-arylpiperazine; quinazolines	anticoronaviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunosuppressive agent
aee 788	AEE 788: structure in first source	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist; trypanocidal drug
saracatinib		aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent
6-hydroxybenzbromarone	6-hydroxybenzbromarone: metabolite M2 of benzbromarone
thonningianin a	thonningianin A: an ellagitannin from the African medicinal herb Thonningia sanguinea; structure in first source	tannin	metabolite
vx 702	VX 702: a p38 MAP kinase inhibitor	phenylpyridine
crenolanib		aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
biapigenin	biapigenin: bis-apigenin coupled at 3' & 3' positions; inhibits various cytochrome P450 enzymes; isolated from St. John's Wort	flavonoid oligomer
tg100-115	3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol: for treatment of ischemia reperfusion injury; structure in first source	pteridines
cc 401	CC 401: an anthrapyrazolone	pyrazoles; ring assembly
bms 599626
exel-7647	tesevatinib : A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, methoxy, and [(3aR,5r,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy groups at positions 4, 6 and 7, respectively. It is a multi-target tyrosine kinase inhibitor of EGFR, ErbB2, KDR, Flt4 and EphB4 and exhibits anti-cancer properties.
volasertib	BI 6727: a polo-like kinase inhibitor with broad antitumor activity; structure in first source
pha 665752		dichlorobenzene; enamide; indolones; N-acylpyrrolidine; pyrrolecarboxamide; secondary carboxamide; sulfone; tertiary carboxamide	antineoplastic agent; c-Met tyrosine kinase inhibitor
Kanzonol B		chalcones
azd 7762		aromatic amide; thiophenes
regorafenib		(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor
protopanaxadiol, (3beta,12beta)-isomer	(20S)-protopanaxadiol : A diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the pro-S position.	protopanaxadiol
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one		methoxybenzenes; substituted aniline
brivanib		aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist
dysidiolide	dysidiolide: inhibits the protein tyrosine phosphatase CDC25; cladocoran B is the olefinic regioisomer; structure in first source
mp470		N-arylpiperazine
rgb 286638
np 031112	tideglusib : A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. tideglusib: an NSAID and neuroprotective agent	benzenes; naphthalenes; thiadiazolidine	anti-inflammatory agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent
at 7519	4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide : A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine.	dichlorobenzene; piperidines; pyrazoles; secondary carboxamide	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor
bms-690514
bi 2536
inno-406		biaryl
nvp-ast487	NVP-AST487: antineoplastic; a RET kinase inhibitor that blocks growth and calcitonin gene expression through distinct mechanisms in medullary thyroid cancer cells
Dihydrotanshinone I	dihydrotanshinone I: extracted from Radix Salviae	abietane diterpenoid	anticoronaviral agent
kw 2449	KW 2449: has both multikinase inhibitory activity and antineoplastic activity; structure in first source
danusertib		piperazines
abt 869		aromatic amine; indazoles; phenylureas	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
azd 8931	sapitinib : A member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3.	aromatic ether; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; tertiary amino compound	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist
arq 197		indoles
azd 1152	AZD-1152 : A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether.	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug
pf 00299804	dacomitinib : A member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. dacomitinib: a pan-ERBB inhibitor	enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
ridaforolimus		macrolide lactam
ch 4987655
6-(5-((cyclopropylamino)carbonyl)-3-fluoro-2-methylphenyl)-n-(2,2-dimethylprpyl)-3-pyridinecarboxamide		phenylpyridine
malbrancheamide	malbrancheamide: from the culture medium and mycelia of the ascomycete Malbranchea aurantiaca; structure in first source
mk-0893
glabrol	glabrol: from Glycyrrhiza glabra hairy root; structure in first source	flavanones
cc-930
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]phenyl]methanesulfonamide		sulfonamide
pf 573228	6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)-3,4-dihydroquinolin-2(1H)-one: structure in first source	quinolines
gw 2580	5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine: a cFMS kinase inhibitor; structure in first source
tak 285	N-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo(3,2-d)pyrimidin-5-yl)ethyl)-3-hydroxy-3-methylbutanamide: also inhibits HER2; structure in first source
idelalisib	idelalisib : A member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. idelalisib: an antineoplastic agent and p110delta inhibitor; structure in first source	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
crizotinib	crizotinib : A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) Crizotinib: A piperidine and aminopyridine derivative that acts as an inhibitor of RECEPTOR PROTEIN-TYROSINE KINASES, including ANAPLASTIC LYMPHOMA KINASE (ALK) and HEPATOCYTE GROWTH FACTOR RECEPTOR (HGFR; c-Met). It is used in the treatment of NON-SMALL CELL LUNG CANCER.	3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide	Vx-11e: ERK1-2 inhibitor	aromatic amide; heteroarene
osi 906		cyclobutanes; quinolines
chir-265		aromatic ether
motesanib		pyridinecarboxamide
fostamatinib	fostamatinib: a spleen tyrosine kinase (Syk) inhibitor, metabolized to R406
trametinib		acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector
mln8054		benzazepine
pf-562,271		indoles
GDC-0879		indanes; ketoxime; primary alcohol; pyrazoles; pyridines	antineoplastic agent; B-Raf inhibitor
3-epioleanolic acid		triterpenoid	metabolite
jnj-26483327	JNJ-26483327: an orally active macrocyclic tyrosine kinase inhibitor for treatment of patients with advanced solid tumours; in Phase I trial, 9/2010
ly2603618		ureas
tg100801
dactolisib	dactolisib : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. dactolisib: antineoplastic agent that inhibits both phosphatidylinositol 3-kinase and mTOR	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
bgt226	BGT226 : The maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. BGT226 free base : An imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor.	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor
oleanonic acid	oleanonic acid: structure in first source
rutundic acid	rutundic acid: isolated from the leaves of Hex pupurea; structure in first source	triterpenoid	metabolite
odoratin	odoratin: structure; RN given refers to cpd without isomeric designation
23-hydroxyursolic acid	23-hydroxyursolic acid : A pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. 23-hydroxyursolic acid: from medicinal plants of the Rubiaceae family; structure in first source	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	plant metabolite
Moracin P		benzofurans
augustic acid
gsk 461364	GSK 461364: an antineoplastic agent that inhibits polo-like kinase 1	(trifluoromethyl)benzenes
azd 1152-hqpa	AZD2811: has antineoplastic activity; structure in first source	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor
nvp-tae684		piperidines
enmd 2076	ENMD 2076: an antiangiogenic agent with aurora kinase inhibitory and antineoplastic activities
e 7050		aromatic ether
2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinone		pyrazolopyridine
tak-901
gdc-0973	cobimetinib : A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. cobimetinib: has antineoplastic activity; structure in first source	aromatic amine; difluorobenzene; N-acylazetidine; organoiodine compound; piperidines; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
buparlisib	NVP-BKM120: a pan class I PI3 kinase inhibitor with antineoplastic activity; structure in first source	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
azd 1480
azd8330		pyridinecarboxamide
pha 848125	N,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide: a cyclin dependent kinase inhibitor
ro5126766	CH5126766 : A member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carrying an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. RO5126766: a dual MEK/RAF kinase inhibitor	aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
fedratinib	fedratinib: a selective small-molecule inhibitor of JAK2	sulfonamide
gsk690693		1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor
14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene	14-methyl-20-oxa-5,7,14,26-tetraazatetracyclo(19.3.1.1(2,6).1(8,12))heptacosa-1(25),2(26),3,5,8(27),9,11,16,21,23-decaene: has antineoplastic activity; also inhibits Fms-like tyrosine kinase-3; structure in first source
azd5438		sulfonamide
pf 04217903		quinolines
gdc 0941	pictrelisib : A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring.	indazoles; morpholines; piperazines; sulfonamide; thienopyrimidine	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
isoangustone a	isoangustone A: antioxidant isolated from Glycyrrhiza uralensis; structure in first source	isoflavanones
cudraflavanone a	cudraflavanone A: antineoplastic from Cudrania tricuspidata; structure in first source
icotinib
ph 797804	PH 797804 : A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. PH 797804: an NSAID; structure in first source	aromatic ether; benzamides; organobromine compound; organofluorine compound; pyridone	anti-inflammatory agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor
kx-01
plx 4720	PLX 4720: a B-Raf(V600E) kinase inhibitor; structure in first source	aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor
mk 5108		aromatic ether
cx 4945
cudc 101	7-(4-(3-ethynylphenylamino)-7-methoxyquinazolin-6-yloxy)-N-hydroxyheptanamide: a histone deacetylase inhibitor; structure in first source
arry-614	pexmetinib: inhibits both p38 mitogen-activated protein kinase and Tie2 protein
tak 593	TAK 593: structure in first source
mln 8237	MLN 8237: an aurora kinase A inhibitor	benzazepine
sgx 523		aryl sulfide; biaryl; pyrazoles; quinolines; triazolopyridazine	c-Met tyrosine kinase inhibitor; nephrotoxic agent
bms 754807	BMS 754807: an IGR-1R kinase inhibitor; structure in first source	pyrazoles; pyridines; pyrrolidines; pyrrolotriazine	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
bms 777607	N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide: a Met kinase inhibitor; structure in first source	aromatic amide
sgi 1776	SGI 1776: a Pim kinase inhibitor; structure in first source	imidazoles
pci 32765	ibrutinib : A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. ibrutinib: a Btk protein inhibitor	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
ponatinib		(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor
zedoarondiol	zedoarondiol: structure in first source
amg 900	N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine: a pan-aurora kinase inhibitor; structure in first source
mk-1775	adavosertib: a Wee1 kinase inhibitor; structure in first source	piperazines
AMG-208		aromatic ether; quinolines; triazolopyridazine	antineoplastic agent; c-Met tyrosine kinase inhibitor
quizartinib		benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor
at13148
tak 733
mk 2206	MK 2206: a protein kinase inhibitor and antineoplastic agent	organic heterotricyclic compound	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor
sns 314	SNS 314: an aurora kinase inhibitor; structure in first source	ureas
lucitanib	E-3810 : A hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor E-3810 free base : A naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. E-3810: a multi-kinase inhibitor with antineoplastic activity; structure in first source	aromatic ether; cyclopropanes; naphthalenecarboxamide; primary amino compound; quinolines	antineoplastic agent; fibroblast growth factor receptor antagonist; vascular endothelial growth factor receptor antagonist
pf-04691502
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	momelotinib : A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide: a Janus kinase 1 and Janus kinase 2 inhibitor; structure in first source	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
dcc-2036	rebastinib: an inhibitor of Tie2 tyrosine kinase receptor and antineoplastic agent	organofluorine compound; phenylureas; pyrazoles; pyridinecarboxamide; quinolines	tyrosine kinase inhibitor
pnd 1186	PND 1186: has antineoplastic activity; structure in first source
cabozantinib	cabozantinib : A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. cabozantinib: a multikinase inhibitor	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor
defactinib
ly2584702
incb-018424		nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor
poziotinib	HM781-36B: antitumor irreversible Pan-HER inhibitor for treatment of gastric cancer	acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist
asp3026	ASP-3026 : A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties. ASP3026: an anaplastic lymphoma receptor tyrosine kinase inhibitor; structure in first source	aromatic amine; diamino-1,3,5-triazine; monomethoxybenzene; N-methylpiperazine; piperidines; secondary amino compound; sulfone	antimalarial; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 6.1.1.6 (lysine--tRNA ligase) inhibitor
entrectinib	entrectinib : A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. entrectinib: inhibits TRK, ROS1, and ALK receptor tyrosine kinases; structure in first source	benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide	antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
pexidartinib	pexidartinib : A pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). pexidartinib: inhibits both CSF1R and c-kit receptor tyrosine kinase; structure in first source	aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
TAK-580	MLN 2480: brain-penetrant RAF dimer antagonist TAK-580 : A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults.	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor
gsk 2126458	omipalisib : A member of the class of quinolines that is quinoline which is substituted by pyridazin-4-yl and 5-[(2,4-difluorobenzene-1-sulfonyl)amino]-6-methoxypyridin-3-yl groups at positions 4 and 6, respectively. It is a highly potent inhibitor of PI3K and mTOR developed by GlaxoSmithKline and was previously in human phase 1 clinical trials for the treatment of idiopathic pulmonary fibrosis and solid tumors. omipalisib: inhibitor of mTOR protein	aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide	anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent
emd1214063	tepotinib: MET inhibitor
gsk 1838705a		organonitrogen compound; organooxygen compound
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-4-piperidinol		piperidines
pf 3758309	PF 3758309: a PAK4 p21-activated kinase inhibitor; structure in first source	organic heterobicyclic compound; organonitrogen heterocyclic compound; organosulfur heterocyclic compound
gdc 0980
3-(1-(3-(biphenyl-4-ylamino)-3-oxopropyl)-1h-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1h-indole-5-carboxylic acid	3-(1-(3-(biphenyl-4-ylamino)-3-oxopropyl)-1H-1,2,3-triazol-4-yl)-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid: an SHP2 inhibitor; structure in first source
azd2014	vistusertib: potent and selective dual mTORC1 and mTORC2 inhibitor; structure in first source
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	(5-(2,4-bis((3S)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol: a potent, selective, and orally bioavailable ATP-competitive mammalian target of rapamycin kinase inhibitor with in vitro and in vivo antitumor activity; structure in first source	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor
epi-maslinic acid	epi-maslinic acid : A pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity.	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; metabolite
plx4032		aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor
gsk 1363089	GSK 1363089: a multikinase inhibitor that acts on Met, RON, Axl, and VEGFR; structure in first source	aromatic ether
arry-334543	ARRY-334543: an antagonist of ATP-binding cassette subfamily G member 2 (ABCG2); structure in first source
kin-193		pyridopyrimidine
mk 2461
bay 869766
as 703026		pyridinecarboxamide
baricitinib		azetidines; nitrile; pyrazoles; pyrrolopyrimidine; sulfonamide	anti-inflammatory agent; antirheumatic drug; antiviral agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; immunosuppressive agent
3beta,6beta-dihydroxyolean-12-en-27-oic acid	3beta,6beta-dihydroxyolean-12-en-27-oic acid: has anti-inflammatory activity; structure in first source
taiwaniaflavone	taiwaniaflavone: inhibits induction of iNOS and COX-2 genes
dabrafenib		1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide	anticoronaviral agent; antineoplastic agent; B-Raf inhibitor
pki 587	gedatolisib: inhibits both phosphatidylinositol 3-kinase and mTOR; structure in first source
n-(3-fluoro-4-((1-methyl-6-(1h-pyrazol-4-yl)-1h-indazol-5 yl)oxy)phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide	merestinib: in phase I clinical trials (2013); structure in first source
ribociclib	ribociclib: inhibits both CDK4 and CDK6
mk-8033	1-(3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo(4,5)cyclohepta(1,2-b)pyridin-7-yl)-N-(pyridin-2-ylmethyl)methanesulfonamide: inhibits both Ron and c-Met kinases; structure in first source
formylchromone	formylchromone: structure in first source
pha 793887		piperidinecarboxamide
licochalcone e	licochalcone E: from roots of Glycyrrhiza inflata; structure in first source
gsk2256098	GSK2256098: a focal adhesion kinase-1 antagonist
sb 1518
abemaciclib
mk-8776
afuresertib		amphetamines
gsk 1070916	GSK 1070916: an antineoplastic agent with aurora B/C kinase inhibitory activity	pyrazoles; ring assembly
jnj38877605		quinolines
dinaciclib		pyrazolopyrimidine
nms p937	NMS P937: a polo-like kinase 1 inhibitor; structure in first source
gilteritinib	gilteritinib : A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. gilteritinib: an FLT3/AXL protein tyrosine kinase inhibitor	aromatic amine; monomethoxybenzene; N-methylpiperazine; oxanes; piperidines; primary carboxamide; pyrazines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
alectinib		aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
glpg0634
nms-p118	NMS-P118: a PARP-1 inhibitor; structure in first source
encorafenib	encorafenib: a BRAF inhibitor
bms-911543	N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo(4,5-d)pyrrolo(2,3b)pyridine-7-carboxamide: has antineoplastic activity; structure in first source
gsk2141795	GSK2141795: an Akt inhibitor with antineoplastic activity; structure in first source
azd8186
rk 682
variabilin	variabilin: an RGD-containing antagonist of glycoprotein IIb-IIIa from the hard tick, Dermacentor variabilis; amino acid sequence given in first source
rk 682
byl719		proline derivative
cep-32496	agerafenib: inhibitor of RAF family kinases; structure in first source
cep-28122	CEP-28122: inhibits anaplastic lymphoma kinase; structure in first source
rociletinib	rociletinib: inhibits epidermal growth factor receptor tyrosine kinase activity; structure in first source
ceritinib	ceritinib : A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. ceritinib: an anaplastic lymphoma kinase inhibitor	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
azd1208
vx-509
debio 1347	CH5183284: a fibroblast growth factor receptor antagonist; structure in first source
volitinib
imbricatolic acid	imbricatolic acid: isolated from Araucaria araucana resin; structure in first source
osimertinib	osimertinib : A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. osimertinib: an EGFR tyrosine kinase inhibitor	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist
pf-06463922	lorlatinib : A cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. lorlatinib: inhibits both anaplastic lymphoma kinase and c-ros oncogene 1 (ROS1) protein	aminopyridine; aromatic ether; azamacrocycle; benzamides; cyclic ether; monofluorobenzenes; nitrile; organic heterotetracyclic compound; pyrazoles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
at 9283
otssp167	OTS167: inhibitor of maternal embryonic leucine zipper kinase (MELK) with potential antineoplastic activity
akt-i-1,2 compound	Akt-I-1,2 compound: an aminopeptidase P inhibitor; structure in first source
chir 258
osi 027	OSI 027: inhibits both mTORC1 and mTORC2; structure in first source
3-benzyladenine
hesperadin
nintedanib	nintedanib : A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer.
bms 536924	BMS 536924: inhibits insulin-like growth factor I receptor kinase; structure in first source
prodigiosin	prodigiosin : A member of the class of tripyrroles that is a red-coloured pigment with antibiotic properties produced by Serratia marcescens. Prodigiosin: 4-Methoxy-5-((5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl)- 2,2'-bi-1H-pyrrole. A toxic, bright red tripyrrole pigment from Serratia marcescens and others. It has antibacterial, anticoccidial, antimalarial, and antifungal activities, but is used mainly as a biochemical tool.
bay 80-6946	copanlisib : An imidazoquinazoline that is 2,3-dihydroimidazo[1,2-c]quinazoline substituted by (2-aminopyrimidine-5-carbonyl)amino, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 5, 7 and 8, respectively. It is a intravenous pan-class I PI3K inhibitor used for the treatment of relapsed follicular lymphoma in patients who have received at least 2 prior systemic therapies. copanlisib: an antineoplastic agent with PI3K inhibitory activity; structure in first source
pp242	torkinib : A member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties.	aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine	antineoplastic agent; mTOR inhibitor
nms-e973	NMS-E973: structure in first source

Protein	Definition	Taxonomy
Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform	A serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform that is encoded in the genome of cow. [OMA:P67774, PRO:DNx]	Bos taurus (cattle)
Low molecular weight phosphotyrosine protein phosphatase	A low molecular weight phosphotyrosine protein phosphatase that is encoded in the genome of cow. [OMA:P11064, PRO:DNx]	Bos taurus (cattle)
Tyrosine-protein phosphatase non-receptor type 22	A tyrosine-protein phosphatase non-receptor type 22 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9Y2R2]	Homo sapiens (human)
Eyes absent homolog 3	An eyes absent homolog 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q99504]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase eta	A receptor-type tyrosine-protein phosphatase eta that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q12913]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 11	A tyrosine-protein phosphatase non-receptor type 11 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q06124]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 12	A tyrosine-protein phosphatase non-receptor type 12 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q05209]	Homo sapiens (human)
Low molecular weight protein-tyrosine phosphatase A	A low molecular weight phosphotyrosine protein phosphatase that is encoded in the genome of Mycobacterium tuberculosis H37Rv. [OMA:P9WIA1, PRO:DNx]	Mycobacterium tuberculosis H37Rv
Dual specificity protein phosphatase 3	A dual specificity protein phosphatase 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P51452]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 6	A tyrosine-protein phosphatase non-receptor type 6 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P29350]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 1	A tyrosine-protein phosphatase non-receptor type 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P18031]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 2	A tyrosine-protein phosphatase non-receptor type 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P17706]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase C	A receptor-type tyrosine-protein phosphatase C that is encoded in the genome of human. [PRO:CNA, UniProtKB:P08575]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 7	A tyrosine-protein phosphatase non-receptor type 7 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P35236]	Homo sapiens (human)
Dual specificity protein phosphatase CDC14A	A dual specificity protein phosphatase CDC14A that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9UNH5]	Homo sapiens (human)
Eyes absent homolog 2	An eyes absent homolog 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:O00167]	Homo sapiens (human)
Protein tyrosine phosphatase type IVA 3	A protein tyrosine phosphatase type IVA 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:O75365]	Homo sapiens (human)
Protein tyrosine phosphatase type IVA 2	A protein tyrosine phosphatase type IVA 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q12974]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase epsilon	A receptor-type tyrosine-protein phosphatase epsilon that is encoded in the genome of human. [PRO:DNx, UniProtKB:P23469]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 22	A tyrosine-protein phosphatase non-receptor type 22 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9Y2R2]	Homo sapiens (human)
Dual specificity protein phosphatase 22	A dual specificity protein phosphatase 22 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q9NRW4]	Homo sapiens (human)
Eyes absent homolog 3	An eyes absent homolog 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q99504]	Homo sapiens (human)
Protein tyrosine phosphatase type IVA 1	A protein tyrosine phosphatase type IVA 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q93096]	Homo sapiens (human)
Dual specificity protein phosphatase 5	A dual specificity protein phosphatase 5 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q16690]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase S	A receptor-type tyrosine-protein phosphatase S that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q13332]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 13	A tyrosine-protein phosphatase non-receptor type 13 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q12923]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase eta	A receptor-type tyrosine-protein phosphatase eta that is encoded in the genome of human. [PRO:WCB, UniProtKB:Q12913]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 11	A tyrosine-protein phosphatase non-receptor type 11 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q06124]	Homo sapiens (human)
Dual specificity protein phosphatase 2	A dual specificity protein phosphatase 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q05923]	Homo sapiens (human)
Focal adhesion kinase 1	A focal adhesion kinase 1 that is encoded in the genome of human. [PRO:CNA, UniProtKB:Q05397]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 12	A tyrosine-protein phosphatase non-receptor type 12 that is encoded in the genome of human. [PRO:DNx, UniProtKB:Q05209]	Homo sapiens (human)
Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform	A serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform that is encoded in the genome of human. [PRO:CNA, UniProtKB:P67775]	Homo sapiens (human)
Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN	A phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN that is encoded in the genome of human. [PRO:PD, UniProtKB:P60484]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 5	A tyrosine-protein phosphatase non-receptor type 5 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P54829]	Homo sapiens (human)
Dual specificity protein phosphatase 3	A dual specificity protein phosphatase 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P51452]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 9	A tyrosine-protein phosphatase non-receptor type 9 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P43378]	Homo sapiens (human)
M-phase inducer phosphatase 3	An M-phase inducer phosphatase 3 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P30307]	Homo sapiens (human)
M-phase inducer phosphatase 2	An M-phase inducer phosphatase 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P30305]	Homo sapiens (human)
M-phase inducer phosphatase 1	An M-phase inducer phosphatase 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P30304]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 6	A tyrosine-protein phosphatase non-receptor type 6 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P29350]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase mu	A receptor-type tyrosine-protein phosphatase mu that is encoded in the genome of human. [PRO:DNx, UniProtKB:P28827]	Homo sapiens (human)
Low molecular weight phosphotyrosine protein phosphatase	A low molecular weight phosphotyrosine protein phosphatase that is encoded in the genome of human. [PRO:DNx, UniProtKB:P24666]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase gamma	A receptor-type tyrosine-protein phosphatase gamma that is encoded in the genome of human. [PRO:DNx, UniProtKB:P23470]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase alpha	A receptor-type tyrosine-protein phosphatase alpha that is encoded in the genome of human. [PRO:DNx, UniProtKB:P18433]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 1	A tyrosine-protein phosphatase non-receptor type 1 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P18031]	Homo sapiens (human)
Tyrosine-protein phosphatase non-receptor type 2	A tyrosine-protein phosphatase non-receptor type 2 that is encoded in the genome of human. [PRO:DNx, UniProtKB:P17706]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase F	A receptor-type tyrosine-protein phosphatase F that is encoded in the genome of human. [PRO:DNx, UniProtKB:P10586]	Homo sapiens (human)
Receptor-type tyrosine-protein phosphatase C	A receptor-type tyrosine-protein phosphatase C that is encoded in the genome of human. [PRO:CNA, UniProtKB:P08575]	Homo sapiens (human)