Approved Ligands
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Amoxapine, Dopamine receptor antagonistCas#: 14028-44-5 Compound CID: 2170Formula: C17H16ClN3O Molecular Weight: 313.78IUPAC Name: 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepineSMILES: C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)ClInChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-NInChI: InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2Synonyms: amoxapine|14028-44-5|Asendin|Demolox|Moxadil|Amoxan|Desmethylloxapin|Amoxapinum|Amoxapina|Amoxepine|CL-67772|CL 67772...
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Buspirone, Agonist of 5-HT 1A receptor;Agonist of 5-HT 7 receptor;Antagonist of 5-HT 7 receptorCas#: 36505-84-7 Compound CID: 2477Formula: C21H31N5O2 Molecular Weight: 385.5IUPAC Name: 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dioneSMILES: C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-NInChI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2Synonyms: BPBio1_001403 | Lopac-B-7148 | NCGC00015162-01 | NCGC00016820-01 | Tox21_110092_1 | A924049 | Buspirone (INN) | Buspi...
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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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Loxapine, Serotonin 2c (5-HT2c) receptor antagonistCas#: 1977-10-2 Compound CID: 3964Formula: C18H18ClN3O Molecular Weight: 327.81IUPAC Name: 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepineSMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)ClInChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-NInChI: InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3Synonyms: AB00053735_16 | Cloxazepine | DTXCID903229 | NCGC00021145-07 | PDSP1_001058 | SCHEMBL94146 | NCGC00021145-05 | NCGC00...
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Lurasidone, Agonist of 5-HT 1A receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 7 receptor;Antagonist of α 2A-adrenoceptor;Antagonist of α 2C-adrenoceptor;Antagonist of D 2 receptorCas#: 367514-87-2 Compound CID: 213046Formula: C28H36N4O2S Molecular Weight: 492.68IUPAC Name: (1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dioneSMILES: C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=OInChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-NInChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1Synonyms: Lurasidone|367514-87-2|Lurasidone [INN]|lurasidona|lurasidonum|(3aR,4S,7R,7aS)-2-((1R,2R)-2-(4-(1,2-Benzothiazol-3-yl...
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Perphenazine, Dopamine D2 receptor antagonistCas#: 58-39-9 Compound CID: 4748Formula: C21H26ClN3OS Molecular Weight: 403.97IUPAC Name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanolSMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCOInChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-NInChI: InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2Synonyms: perphenazine|58-39-9|Trilafon|Perphenazin|Etaperazine|Perfenazine|Ethaperazine|Etaperazin|Fentazin|Chlorpiprazine|Dec...
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Pimozide, Dopamine receptor antagonistCas#: 2062-78-4 Compound CID: 16362Formula: C28H29F2N3O Molecular Weight: 461.55IUPAC Name: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-oneSMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)FInChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-NInChI: InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)Synonyms: MLS000028410 | Pimozidum | PIMOZIDE [USP MONOGRAPH] | Prestwick0_000308 | HMS501D08 | Opiran | BSPBio_001439 | GTPL90...
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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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Promethazine, Antagonist of H 1 receptorCas#: 60-87-7 Compound CID: 4927Formula: C17H20N2S Molecular Weight: 284.42IUPAC Name: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amineSMILES: CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)CInChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-NInChI: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3Synonyms: NSC30321 | NSC-30321 | Proazaimine | Procit | Prometasin | N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine | NC...
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Promethazine, Antagonist of H 1 receptorCas#: 60-87-7 Compound CID: 4927Formula: C17H20N2S Molecular Weight: 284.42IUPAC Name: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amineSMILES: CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)CInChIKey: PWWVAXIEGOYWEE-UHFFFAOYSA-NInChI: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3Synonyms: NSC30321 | NSC-30321 | Proazaimine | Procit | Prometasin | N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine | NC...
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Quetiapine, Agonist of 5-HT 1A receptor;Agonist of 5-HT 1D receptor;Agonist of 5-ht 1e receptor;Agonist of 5-HT 1F receptor;Agonist of 5-HT 2A receptor;Antagonist of 5-HT 2A receptor;Antagonist of D 2 receptor;Antagonist of H 1 receptor;Inhibitor of NETCas#: 111974-69-7 Compound CID: 5002Formula: C21H25N3O2S Molecular Weight: 383.51IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanolSMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-NInChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2Synonyms: 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol | 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiper...
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Rotigotine, D2-like dopamine receptor agonistCas#: 99755-59-6 Compound CID: 59227Formula: C19H25NOS Molecular Weight: 315.47IUPAC Name: (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-olSMILES: CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3OInChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-NInChI: InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1Synonyms: Rotigotine|99755-59-6|Neupro|Leganto|SPM 962|Rotigotine CDS Patch|(S)-6-(propyl(2-(thiophen-2-yl)ethyl)amino)-5,6,7,8...
