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. 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...
  3. 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...
  4. Pirenzepine, Muscarinic acetylcholine receptor M1 antagonist
    Cas#: 28797-61-7        Compound CID:  4848
    Formula:  C19H21N5O2        Molecular Weight: 351.4
    IUPAC Name: 11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
    SMILES: CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
    InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
    InChI: 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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