Approved Ligands
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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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Pexidartinib, Stem cell growth factor receptor inhibitorCas#: 1029044-16-3 Compound CID: 25151352Formula: C20H15ClF3N5 Molecular Weight: 417.815IUPAC Name: 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amineSMILES: C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)FInChIKey: JGWRKYUXBBNENE-UHFFFAOYSA-NInChI: InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)Synonyms: CML-261 | D11270 | PEXIDARTINIB [MI] | N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluor...
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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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Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitorCas#: 380843-75-4 Compound CID: 5328940Formula: C26H29Cl2N5O3 Molecular Weight: 530.45IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrileSMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OCInChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-NInChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
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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
