Approved Ligands

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  1. Ondansetron, Serotonin 3a (5-HT3a) receptor antagonist
    Cas#: 99614-02-5        Compound CID:  4595
    Formula:  C18H19N3O        Molecular Weight: 293.36
    IUPAC Name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
    SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
    InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
    InChI: 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,7-8,11H2,1-2H3
    Synonyms: BRN 3622981 | HSDB 8304 | GR38032 | GR-38032 | GR-C507/75 | Zofran | AKOS016340526 | Odansetron (common misspelling o...
  2. Safinamide, Monoamine oxidase B inhibitor
    Cas#: 133865-89-1        Compound CID:  131682
    Formula:  C17H19FN2O2        Molecular Weight: 302.34
    IUPAC Name: (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide
    SMILES: CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F
    InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
    InChI: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
    Synonyms: DTXCID701436700 | CHEBI:134718 | D10158 | (S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide | BDBM50078694 | Q22115...
  3. Rasagiline, Inhibitor of Monoamine oxidase B
    Cas#: 136236-51-6        Compound CID:  3052776
    Formula:  C12H13N        Molecular Weight: 171.24
    IUPAC Name: (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
    SMILES: C#CCNC1CCC2=CC=CC=C12
    InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-N
    InChI: InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
    Synonyms: TVP1012 | (R)-2,3-dihydro-N-2-propynyl-1H-inden-1-amine | (R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine | Azilect | TV-...
  4. Pioglitazone, Agonist of Peroxisome proliferator-activated receptor-γ;Channel blocker of TRPM3
    Cas#: 111025-46-8        Compound CID:  4829
    Formula:  C19H20N2O3S        Molecular Weight: 356.44
    IUPAC Name: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
    SMILES: CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
    InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
    InChI: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
    Synonyms: HMS2089H14 | HY-13956 | KBio2_004671 | PIOGLITAZONE [VANDF] | DTXCID1017129 | 5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)ph...
  5. Palonosetron, Antagonist of 5-HT 3A
    Cas#: 135729-61-2        Compound CID:  6337614
    Formula:  C19H24N2O        Molecular Weight: 296.42
    IUPAC Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
    SMILES: C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5
    InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
    InChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
    Synonyms: NSC213640 | Palonosetron (INN) | Q-100993 | (S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinol...
  6. Palonosetron, Antagonist of 5-HT 3A
    Cas#: 135729-61-2        Compound CID:  6337614
    Formula:  C19H24N2O        Molecular Weight: 296.42
    IUPAC Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
    SMILES: C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5
    InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N
    InChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
    Synonyms: Palonosetron|135729-61-2|2-Qhbiqo|(-)-Palonosetron|Aloxi|Palonosetron [INN]|Palonosetronum|Palonosetron, (3as, 3s)-|U...
  7. Rasagiline, Inhibitor of Monoamine oxidase B
    Cas#: 136236-51-6        Compound CID:  3052776
    Formula:  C12H13N        Molecular Weight: 171.24
    IUPAC Name: (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
    SMILES: C#CCNC1CCC2=CC=CC=C12
    InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-N
    InChI: InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
    Synonyms: rasagiline|136236-51-6|(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine|Azilect|(R)-N-2-Propynyl-1-indanamine|(1R)-N-(prop...
  8. Safinamide, Monoamine oxidase B inhibitor
    Cas#: 133865-89-1        Compound CID:  131682
    Formula:  C17H19FN2O2        Molecular Weight: 302.34
    IUPAC Name: (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide
    SMILES: CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F
    InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
    InChI: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
    Synonyms: DTXCID701436700 | CHEBI:134718 | D10158 | (S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide | BDBM50078694 | Q22115...
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