Approved Ligands
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Vismodegib (GDC-0449), Smoothened homolog inhibitorCas#: 879085-55-9 Compound CID: 24776445Formula: C19H14Cl2N2O3S Molecular Weight: 421.31IUPAC Name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamideSMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)ClInChIKey: BPQMGSKTAYIVFO-UHFFFAOYSA-NInChI: InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)Synonyms: Vismodegib (USAN/INN) | 2-Chloro-N-(4-chloro-3-(pyridin-2-yl)-phenyl)-4-(methylsulfonyl)benzamide | 2-chloro-N-(4-chl...
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BGJ398 (NVP-BGJ398), Fibroblast growth factor receptor inhibitorCas#: 872511-34-7 Compound CID: 53235510Formula: C26H31Cl2N7O3 Molecular Weight: 560.48IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylureaSMILES: CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)ClInChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-NInChI: InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)Synonyms: BGJ398 (NVP-BGJ398) | 872511-34-7 (free base) | AKOS000295891 | WHO 10032 | 3-(2,6-Dichloro-3,5-dimethoxyphenyl)-1-[6...
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LDE225 (NVP-LDE225,Erismodegib), Antagonist of SMOCas#: 956697-53-3 Compound CID: 24775005Formula: C26H26F3N3O3 Molecular Weight: 485.5IUPAC Name: N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamideSMILES: CC1CN(CC(O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)FInChIKey: VZZJRYRQSPEMTK-CALCHBBNSA-NInChI: InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+Synonyms: LDE225 Diphosphate | BDBM50394562 | LDE225(NVP-LDE225) | sonidegibum | N-(6-(cis-2,6-Dimethylmorpholino)pyridin-3-yl)...
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Glasdegib (PF-04449913), Smoothened homolog antagonistCas#: 1095173-27-5 Compound CID: 25166913Formula: C21H22N6O Molecular Weight: 374.44IUPAC Name: 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)ureaSMILES: CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#NInChIKey: SFNSLLSYNZWZQG-VQIMIIECSA-NInChI: InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1Synonyms: Q27077810 | N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N'-(4-cyanophenyl)urea | AC-35176 | L01XX63 |...
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Reserpine, Synaptic vesicular amine transporter inhibitorCas#: 50-55-5 Compound CID: 5770Formula: C33H40N2O9 Molecular Weight: 608.68IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateSMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OCInChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-NInChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1Synonyms: Carditivo | Eberpine | Rautrin | Reserp | Reserpil | Benazyl | Diurese-R | Eskaserp | Gilucard | Hydroserp | Reserpam...
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Tetrabenazine, Inhibitor of Vesicular monoamine transporter 1;Inhibitor of Vesicular monoamine transporter 2Cas#: 58-46-8 Compound CID: 6018Formula: C19H27NO3 Molecular Weight: 317.42IUPAC Name: 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-oneSMILES: CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OCInChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-NInChI: InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3Synonyms: TETRABENAZINE|58-46-8|718635-93-9|Nitoman|Rubigen|Tetrabenzaine|Tetrabenzine|Tetrabenazine Racemate|Tetrabenazinum|te...
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Vorapaxar (MK-5348), Antagonist of PAR1Cas#: 618385-01-6 Compound CID: 10077130Formula: C29H33FN2O4 Molecular Weight: 492.58IUPAC Name: ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamateSMILES: CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)CInChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-NInChI: InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1Synonyms: AKOS010258941 | Carbamic acid, [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2- pyridinyl]ethenyl]dodecah...
