Approved Ligands
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Sumatriptan, Serotonin 1d (5-HT1d) receptor agonistCas#: 103628-46-2 Compound CID: 5358Formula: C14H21N3O2S Molecular Weight: 295.4IUPAC Name: 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamideSMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)CInChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-NInChI: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3Synonyms: AVP825 | AVP-825 | AB00698285_15 | Imigran Recovery | HMS2231B21 | Q416978 | Imitrex | AB00698285-12 | AVP 825 | 1-[3...
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Ondansetron, Serotonin 3a (5-HT3a) receptor antagonistCas#: 99614-02-5 Compound CID: 4595Formula: C18H19N3O Molecular Weight: 293.36IUPAC Name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-oneSMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3CInChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-NInChI: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3Synonyms: BRN 3622981 | HSDB 8304 | GR38032 | GR-38032 | GR-C507/75 | Zofran | AKOS016340526 | Odansetron (common misspelling o...
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Imatinib (STI571), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2Cas#: 152459-95-5 Compound CID: 5291Formula: C29H31N7O Molecular Weight: 493.6IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-NInChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | CGP-57148 | ...
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Aripiprazole, Serotonin 2a (5-HT2a) receptor antagonistCas#: 129722-12-9 Compound CID: 60795Formula: C23H27Cl2N3O2 Molecular Weight: 448.39IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-oneSMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)ClInChIKey: CEUORZQYGODEFX-UHFFFAOYSA-NInChI: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)Synonyms: 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril | Aripiprazole [USAN:INN:BAN] | Aripiprazol...
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Asenapine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptorCas#: 65576-45-6 Compound CID: 163091Formula: C17H16ClNO Molecular Weight: 285.77IUPAC Name: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaeneSMILES: CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24InChIKey: VSWBSWWIRNCQIJ-HUUCEWRRSA-NInChI: InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1Synonyms: CHEBI:71253 | AB01274757_02 | (S,S)-asenapine | ASENAPINE [INN] | DTXCID3028974 | rac-(3aR,12bR)-5-chloro-2-methyl-2,...
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Vortioxetine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERTCas#: 508233-74-7 Compound CID: 9966051Formula: C18H22N2S Molecular Weight: 298.45IUPAC Name: 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazineSMILES: CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)CInChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-NInChI: InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3Synonyms: Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,...
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Cabergoline, Dopamine D2 receptor agonistCas#: 81409-90-7 Compound CID: 54746Formula: C26H37N5O2 Molecular Weight: 451.6IUPAC Name: (6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamideSMILES: CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=CInChIKey: KORNTPPJEAJQIU-KJXAQDMKSA-NInChI: InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1Synonyms: Cabergoline 1000 microg/mL in Acetonitrile | Cabergoline, European Pharmacopoeia (EP) Reference Standard | Tox21_1125...
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Vortioxetine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERTCas#: 508233-74-7 Compound CID: 9966051Formula: C18H22N2S Molecular Weight: 298.45IUPAC Name: 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazineSMILES: CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)CInChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-NInChI: InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3Synonyms: Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,...
