Approved Ligands

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  1. Acetylsalicylic acid, Channel blocker of ASIC3;Inhibitor of COX-1;Inhibitor of COX-2
    Cas#: 50-78-2        Compound CID:  2244
    Formula:  C9H8O4        Molecular Weight: 180.16
    IUPAC Name: 2-acetyloxybenzoic acid
    SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
    InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
    InChI: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
    Synonyms: ASA | Acesal | Acetisal | Aspirdrops | Solpyron | A.S.A. empirin | Acetosal | Benaspir | Contrheuma retard | Acido ac...
  2. Maprotiline, Channel blocker of K ir3.2;Channel blocker of K ir3.4;Inhibitor of NET;Channel blocker of TRPM3
    Cas#: 10262-69-8        Compound CID:  4011
    Formula:  C20H23N        Molecular Weight: 277.4
    IUPAC Name: N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
    SMILES: CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24
    InChIKey: QSLMDECMDJKHMQ-UHFFFAOYSA-N
    InChI: InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
    Synonyms: Maprotylina | DB00934 | 3-(9,10-ethanoanthracen-9(10H)-yl)-N-methylpropan-1-amine | NCGC00015708-05 | NCGC00015708-11...
  3. Pimozide, Dopamine receptor antagonist
    Cas#: 2062-78-4        Compound CID:  16362
    Formula:  C28H29F2N3O        Molecular Weight: 461.55
    IUPAC Name: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
    SMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
    InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
    InChI: 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: Orap | R6238 | MLS000028410 | Pimozidum | PIMOZIDE [USP MONOGRAPH] | Prestwick0_000308 | HMS501D08 | Opiran | BSPBio_...
  4. Diclofenac, Cyclooxygenase inhibitor
    Cas#: 15307-86-5        Compound CID:  3033
    Formula:  C14H11Cl2NO2        Molecular Weight: 296.15
    IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid
    SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
    InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
    InChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
    Synonyms: CHEBI:47381 | DICLOFENAC (MART.) | DTXSID6022923 | 15307-86-5 (free) | UNII-144O8QL0L1 | ACETIC ACID, (o-(2,6-DICHLOR...
  5. Fluoxetine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Channel blocker of CaCC;Gating inhibitor of K ir3.2;Gating inhibitor of K v3.1;Inhibitor of Plasma membrane monoamine transporter;In
    Cas#: 54910-89-3       
    Formula:  C17H18F3NO        Molecular Weight: 309.33
    IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
    SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
    InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
    InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
    Synonyms: (±)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine | N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propy...
  6. Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;I
    Cas#: 557795-19-4        Compound CID:  5329102
    Formula:  C22H27FN4O2        Molecular Weight: 398.47
    IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
    SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
    InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
    InChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
    Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
  7. Amitriptyline, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Antagonist of H 1 receptor;Channel blocker of K ir3.2;Channel blocker of K ir3.4;Antagonist of LPA 1 receptor;Antagonist of M 1 recep
    Cas#: 50-48-6        Compound CID:  2160
    Formula:  C20H23N        Molecular Weight: 277.41
    IUPAC Name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
    SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
    InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-N
    InChI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
    Synonyms: Redomex | Triptisol | Damilen | Lantron | Amitriptilina | amitriptyline | Amitryptiline | Triptanol | Elavil | Serote...
  8. Pimozide, Dopamine receptor antagonist
    Cas#: 2062-78-4        Compound CID:  16362
    Formula:  C28H29F2N3O        Molecular Weight: 461.55
    IUPAC Name: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-benzimidazol-2-one
    SMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
    InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
    InChI: 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...
  9. 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 of
    Cas#: 52-53-9        Compound CID:  2520
    Formula:  C27H38N2O4        Molecular Weight: 454.6
    IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
    SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
    InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
    InChI: 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,8,13-16H2,1-7H3
    Synonyms: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile | 5-((3,4-Dimet...
  10. Sunitinib
    Cas#: 557795-19-4        Compound CID:  5329102
    Formula:  C22H27FN4O2        Molecular Weight: 398.47
    IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
    SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
    InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
    InChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
    Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
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