Approved Ligands

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  1. Apixaban, Coagulation factor X inhibitor
    Cas#: 503612-47-3        Compound CID:  10182969
    Formula:  C25H25N5O4        Molecular Weight: 459.51
    IUPAC Name: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
    SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
    InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
    InChI: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
    Synonyms: FT-0686944 | SCHEMBL118023 | 1H-PYRAZOLO(3,4-C)PYRIDINE-3-CARBOXAMIDE, 4,5,6,7-TETRAHYDRO-1-( 4-METHOXYPHENYL)-7-OXO-...
  2. Rivaroxaban, Coagulation factor X inhibitor
    Cas#: 366789-02-8        Compound CID:  9875401
    Formula:  C19H18ClN3O5S        Molecular Weight: 435.88
    IUPAC Name: 5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
    SMILES: C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl
    InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
    InChI: InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
    Synonyms: B01AF01 | 1429742-50-6 | 2-Thiophenecarboxamide, 5-chloro-N-(((5S)-2-oxo-3-(4-(3-oxo-4-morpholinyl)phenyl)-5-oxazolid...
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