Approved Ligands
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Capsaicin, Vanilloid receptor openerCas#: 404-86-4 Compound CID: 1548943Formula: C18H27NO3 Molecular Weight: 305.41IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamideSMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OCInChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-NInChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+Synonyms: CAPSAICIN (USP-RS) | 6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)- | N-[(4-Hydroxy-3-methoxyphe...
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BYL719, PI3-kinase p110-alpha subunit inhibitorCas#: 1217486-61-7 Compound CID: 56649450Formula: C19H22F3N5O2S Molecular Weight: 441.47IUPAC Name: (2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamideSMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)FInChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-NInChI: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1Synonyms: (2s)-N~1~-{4-Methyl-5-[2-(1,1,1-Trifluoro-2-Methylpropan-2-Yl)pyridin-4-Yl]-1,3-Thiazol-2-Yl}pyrrolidine-1,2-Dicarbox...
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Diltiazem, Channel blocker of 5-HT 3A;Channel blocker of Ca v1.1;Channel blocker of Ca v1.2;Channel blocker of Ca v1.3;Channel blocker of Ca v1.4;Channel blocker of K v1.1;Channel blocker of K v1.2;Channel blocker of K v1.5;Channel blocker of K v1.7;Channel blockerCas#: 42399-41-7 Compound CID: 39186Formula: C22H26N2O4S Molecular Weight: 414.52IUPAC Name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetateSMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OCInChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-NInChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1Synonyms: diltiazem | NCGC00024309-02 | tetrahydrobenzo | DILTIAZEM [INN] | Diltiazemum (INN-Latin) | [(2S,3S)-5-(2-dimethylami...
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Duvelisib (IPI-145, INK1197), PI3-kinase p110-delta subunit inhibitorCas#: 1201438-56-3 Compound CID: 50905713Formula: C22H17ClN6O Molecular Weight: 416.86IUPAC Name: 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-oneSMILES: CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-NInChI: InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1Synonyms: CHEBI:131169 | compound 4904 (Patent US8193182) | 610V23S0JI | DTXCID2075188 | 1201438-56-3 | 8-Chloro-2-phenyl-3-((1...
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Sorafenib, Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of cyclin dependent kinase 19;Inhibitor of cyclin dependent kinase 8;Inhibitor of discoidin domain receptor tyrosine kinase 2;Inhibitor of fibroblast growth factor receptor 1;Inhibitor oCas#: 284461-73-0 Compound CID: 216239Formula: C21H16ClF3N4O3 Molecular Weight: 464.83IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamideSMILES: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)FInChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-NInChI: InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)Synonyms: 4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide | SCHEMBL8218 | L01X...
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Capsaicin, Activator of CFTR;Channel blocker of K v1.1;Channel blocker of K v1.2;Channel blocker of K v1.7;Channel blocker of K v3.1;Activator of TRPV1Cas#: 404-86-4 Compound CID: 1548943Formula: C18H27NO3 Molecular Weight: 305.41IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamideSMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OCInChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-NInChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+Synonyms: CAPSAICIN (USP-RS) | 6-Nonenamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, (E)- | N-[(4-Hydroxy-3-methoxyphe...
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CAL-101, PI3-kinase p110-delta subunit inhibitorCas#: 870281-82-6 Compound CID: 11625818Formula: C22H18FN7O Molecular Weight: 415.43IUPAC Name: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-oneSMILES: CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-NInChI: InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1Synonyms: AMY9239 | GS-11CAL-101 | IC489666 | 5-fluoro-3-phenyl-2-((1s)-1-(9h-purin-6-ylamino)propyl)-4(3h)-quinazolinone | HSD...
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Cabozantinib (XL184, BMS-907351), Inhibitor of kinase insert domain receptor;Inhibitor of MET proto-oncogene; receptor tyrosine kinase;Inhibitor of ret proto-oncogeneCas#: 849217-68-1 Compound CID: 25102847Formula: C28H24FN3O5 Molecular Weight: 501.52IUPAC Name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamideSMILES: COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)FInChIKey: ONIQOQHATWINJY-UHFFFAOYSA-NInChI: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)Synonyms: BDBM50021574 | N-[4-[(6,7-Dimethoxyquinolin-4-yl)oxy]phenyl]-N inverted exclamation mark -(4-fluorophenyl)cyclopropan...
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Verapamil, Channel blocker of Ca v1.1;Channel blocker of Ca v1.2;Gating inhibitor of Ca v1.2;Channel blocker of Ca v1.3;Channel blocker of Ca v1.4;Inhibitor of CYP3A4;Gating inhibitor of K ir3.2;Channel blocker of K v1.7;Channel blocker of K v1.8;Channel blocker ofCas#: 52-53-9 Compound CID: 2520Formula: C27H38N2O4 Molecular Weight: 454.6IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrileSMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OCInChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-NInChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3Synonyms: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile | 5-((3,4-Dimet...
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leniolisib (CDZ 173), PI3-kinase p110-delta subunit inhibitorCas#: 1354690-24-6 Compound CID: 57495353Formula: C21H25F3N6O2 Molecular Weight: 450.46IUPAC Name: 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-oneSMILES: CCC(=O)N1CCC(C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)FInChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-NInChI: InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1Synonyms: Q27282602 | US8653092, 67 | Example 67 [WO2012004299] | Leniolisib | Leniolisib; CDZ173 | DC22326 | GTPL9424 | Lenio...
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leniolisib (CDZ 173), PI3-kinase p110-delta subunit inhibitorCas#: 1354690-24-6 Compound CID: 57495353Formula: C21H25F3N6O2 Molecular Weight: 450.46IUPAC Name: 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-oneSMILES: CCC(=O)N1CCC(C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)FInChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-NInChI: InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1Synonyms: Q27282602 | US8653092, 67 | Example 67 [WO2012004299] | Leniolisib | Leniolisib; CDZ173 | DC22326 | GTPL9424 | Lenio...
