Approved Ligands

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  1. Vemurafenib (PLX4032, RG7204), Serine/threonine-protein kinase B-raf inhibitor
    Cas#: 918504-65-1        Compound CID:  42611257
    Formula:  C23H18ClF2N3O3S        Molecular Weight: 489.92
    IUPAC Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
    SMILES: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F
    InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N
    InChI: InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
    Synonyms: 1-Propanesulfonamide, N-(3-((5-(4-chlorophenyl)-1H-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)- | 207SMY...
  2. Sorafenib, Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of cyclin dependent kinase 19;Inhibitor of cyclin dependent kinase 8;Inhibitor of discoidin domain receptor tyrosine kinase 2;Inhibitor of fibroblast growth factor receptor 1;Inhibitor o
    Cas#: 284461-73-0        Compound CID:  216239
    Formula:  C21H16ClF3N4O3        Molecular Weight: 464.83
    IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
    SMILES: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
    InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
    InChI: InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
    Synonyms: 4(4-{3-[4-Chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-N(sup 2)-methylpyridine-2-carboxamide | SCHEMBL8218 | L01X...
  3. Tazemetostat (EPZ-6438), Inhibitor of enhancer of zeste 2 polycomb repressive complex 2 subunit
    Cas#: 1403254-99-8        Compound CID:  66558664
    Formula:  C34H44N4O4        Molecular Weight: 572.74
    IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
    SMILES: CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5
    InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
    InChI: InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
    Synonyms: HMS3653O07 | Tazemetostat [USAN:INN] | Tazemetostatum | BCP07409 | HMS3747A09 | SW220030-1 | 5-(Ethyl(tetrahydro-2H-p...
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