Approved Ligands
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RapamycinCas#: 53123-88-9Formula: C51H79NO13 Molecular Weight: 914.19IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentoneSMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OCInChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-NInChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1Synonyms: AY 22989 | AY-22989 | CHEBI:9168 | EC 610-965-5 | HMS2089A21 | RAPA | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,...
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Letrozole, Cytochrome P450 19A1 inhibitorCas#: 112809-51-5 Compound CID: 3902Formula: C17H11N5 Molecular Weight: 285.303IUPAC Name: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrileSMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-NInChI: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17HSynonyms: 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)bisbenzonitrile | Letrozole- Bio-X | Femera | NCGC00016973-06 | LETROZOLE [JAN] ...
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Anastrozole, Cytochrome P450 19A1 inhibitorCas#: 120511-73-1 Compound CID: 2187Formula: C17H19N5 Molecular Weight: 293.37IUPAC Name: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrileSMILES: CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#NInChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-NInChI: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3Synonyms: 2-(3-(1-Cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl)-2-methylpropanenitrile | D00960 | ANASTROZOLE [US...
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Aminoglutethimide, Cytochrome P450 11A1 inhibitorCas#: 125-84-8 Compound CID: 2145Formula: C13H16N2O2 Molecular Weight: 232.278IUPAC Name: 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dioneSMILES: CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)NInChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-NInChI: InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)Synonyms: BA-16038 | NSC-330915 | 3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | NSC 330915 | Prestwick2_000244 | Prestwick3_...
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Exemestane, Cytochrome P450 19A1 inhibitorCas#: 107868-30-4 Compound CID: 60198Formula: C20H24O2 Molecular Weight: 296.403IUPAC Name: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dioneSMILES: CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34CInChIKey: BFYIZQONLCFLEV-DAELLWKTSA-NInChI: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1Synonyms: 6-Methylene-androsta-1,4-diene-3,17-dione | 6-Methyleneandrosta-1,4-diene-3,17-dione | Exemestane (JAN/USP/INN) | BRD...
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Fadrozole (CGS16949A), Inhibitor of CYP11B1;Inhibitor of CYP11B2;Inhibitor of CYP19A1Cas#: 102676-47-1 Compound CID: 59693Formula: C14H13N3 Molecular Weight: 223.27IUPAC Name: 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrileSMILES: C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#NInChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-NInChI: InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2Synonyms: (Rac)-FAD286 | CGS 16949A free base
