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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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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Vildagliptin (LAF-237), Dipeptidyl peptidase IV inhibitorCas#: 274901-16-5 Compound CID: 6918537Formula: C17H25N3O2 Molecular Weight: 303.4IUPAC Name: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrileSMILES: C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#NInChIKey: SYOKIDBDQMKNDQ-XWTIBIIYSA-NInChI: InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1Synonyms: (2S)-1-{2-[(3-Hydroxyadamant-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile | (2S)-{((3-Hydroxyadamantan-1-yl)amino)ace...
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Teneligliptin, Dipeptidyl peptidase IV inhibitorCas#: 760937-92-6 Compound CID: 11949652Formula: C22H30N6OS Molecular Weight: 426.58IUPAC Name: [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanoneSMILES: CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5InChIKey: WGRQANOPCQRCME-PMACEKPBSA-NInChI: InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1Synonyms: TENELIGLIPTIN [WHO-DD] | 3-methylbutyl (2E)-3-phenylacrylate | Teliglietin | TENELIGLIPTIN [MI] | [(2S,4S)-4-[4-(5-me...
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Saxagliptin, Inhibitor of dipeptidyl peptidase 4Cas#: 361442-04-8 Compound CID: 11243969Formula: C18H25N3O2 Molecular Weight: 315.41IUPAC Name: (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrileSMILES: C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)NInChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-NInChI: InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1Synonyms: 2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-AMINO(3-HYDROXYTRICYCLO(3.3.1.1(SUP 3,7))DEC-1-YL)ACETYL), (1S,3S,5...
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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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Pirenzepine, Muscarinic acetylcholine receptor M1 antagonistCas#: 28797-61-7 Compound CID: 4848Formula: C19H21N5O2 Molecular Weight: 351.4IUPAC Name: 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-oneSMILES: CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-NInChI: InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)Synonyms: Tox21_110239_1 | BRN 0628987 | ACI-91 | FT-0600051 | KBio3_002445 | NCGC00015836-03 | NCGC00015836-05 | HY-17037A | K...
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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...
