Approved Ligands

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6 Items

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  1. Olaparib (AZD2281, Ku-0059436), PARP 1, 2 and 3 inhibitor
    Cas#: 763113-22-0        Compound CID:  23725625
    Formula:  C24H23FN4O3        Molecular Weight: 434.46
    IUPAC Name: 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
    SMILES: C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
    InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
    InChI: InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
    Synonyms: KU-0059436 | KU0059436 | KU-0059436 | 4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1...
  2. MK-4827 (Niraparib), Poly [ADP-ribose] polymerase-1 inhibitor
    Cas#: 1038915-60-4        Compound CID:  24958200
    Formula:  C19H20N4O        Molecular Weight: 320.39
    IUPAC Name: 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
    SMILES: C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
    InChIKey: PCHKPVIQAHNQLW-CQSZACIVSA-N
    InChI: InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
    Synonyms: 2-(4-(3S)-3-piperidinylphenyl)-2H-indazole-7-carboxamide | 1038915-60-4 | STL556264 | LABETALOL [WHO-DD] | DTXCID8068...
  3. Diethylstilbestrol, Agonist of Estrogen receptor-α;Agonist of Estrogen receptor-β;Antagonist of Estrogen-related receptor-α;Antagonist of Estrogen-related receptor-β;Antagonist of Estrogen-related receptor-γ
    Cas#: 56-53-1        Compound CID:  448537
    Formula:  C18H20O2        Molecular Weight: 268.35
    IUPAC Name: 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
    SMILES: CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
    InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
    InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
    Synonyms: DES | 4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | Diethylstilbesterol | Makarol | Stilbofolin | 4,4'-(Hex-3-ene...
  4. Fulvestrant, Estrogen receptor antagonist
    Cas#: 129453-61-8        Compound CID:  104741
    Formula:  C32H47F5O3S        Molecular Weight: 606.77
    IUPAC Name: (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
    SMILES: CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
    InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
    InChI: InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
    Synonyms: Faslodex(ICI 182,780) | FULVESTRANT [MI] | ICI 182,789 | Q27274130 | CAS-129453-61-8 | NCGC00164789-02 | NCGC00164789...
  5. Rucaparib, PARP 1, 2 and 3 inhibitor
    Cas#: 283173-50-2        Compound CID:  9931954
    Formula:  C19H18FN3O        Molecular Weight: 323.36
    IUPAC Name: 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
    SMILES: CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
    InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
    InChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
    Synonyms: Kinome_3180 | Rucaparib free base | 8-FLUORO-2-(4-((METHYLAMINO)METHYL)PHENYL)-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-...
  6. Rucaparib, PARP 1, 2 and 3 inhibitor
    Cas#: 283173-50-2        Compound CID:  9931954
    Formula:  C19H18FN3O        Molecular Weight: 323.36
    IUPAC Name: 6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
    SMILES: CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
    InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
    InChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
    Synonyms: RUCAPARIB|283173-50-2|AG-14447|Rucaparib free base|Rucaparib (free base)|UNII-8237F3U7EH|Kinome_3180|8237F3U7EH|8-Flu...
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