Approved Ligands

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6 Items

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  1. Romidepsin (FK228, Depsipeptide), Histone deacetylase inhibitor
    Cas#: 128517-07-7        Compound CID:  5352062
    Formula:  C24H36N4O6S2        Molecular Weight: 540.7
    IUPAC Name: (1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
    SMILES: CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C
    InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
    InChI: InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
    Synonyms: Methoxiphenadrinum | Depsipeptide | DEPSIPEPTIDE [WHO-DD] | Romidepsin (FK228) | Chromadax | L-Valine,3-didehydro-2- ...
  2. Vorinostat (SAHA, MK0683), Histone deacetylase 2 inhibitor
    Cas#: 149647-78-9        Compound CID:  5311
    Formula:  C14H20N2O3        Molecular Weight: 264.32
    IUPAC Name: N'-hydroxy-N-phenyloctanediamide
    SMILES: C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO
    InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
    InChI: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
    Synonyms: SAHA | MK0683 | BCPP000018 | SHH | BV164560 | AC-1923 | HSDB 7930 | N1-hydroxy-N8-phenyloctanediamide | N1-hydroxy-N8...
  3. Fedratinib (SAR302503, TG101348), Tyrosine-protein kinase JAK2 inhibitor
    Cas#: 936091-26-8        Compound CID:  16722836
    Formula:  C27H36N6O3S        Molecular Weight: 524.68
    IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
    SMILES: CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4
    InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
    InChI: InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
    Synonyms: 7.ALPHA.-METHYLNORETHINDRONE | FEDRATINIB [WHO-DD] | NSC800099 | NSC-800099 | N-Tert-butyl-3-(5-methyl-2-(4-(2-pyrrol...
  4. Colchicine, Inhibitor of bromodomain containing 4;Antagonist of glycine receptor α1 subunit;Antagonist of glycine receptor α2 subunit;Agonist of TAS2R46;Agonist of TAS2R4;Inhibitor of tubulin beta class I
    Cas#: 64-86-8        Compound CID:  6167
    Formula:  C22H25NO6        Molecular Weight: 399.44
    IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
    SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
    InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
    InChI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
    Synonyms: Colchicin | Condylon | Kolkicin | 7-alpha-H-Colchicine | 7alphaH-Colchicine | spindle poison | CCRIS 691 | Mitigare |...
  5. Colchicine, Inhibitor of bromodomain containing 4;Antagonist of glycine receptor α1 subunit;Antagonist of glycine receptor α2 subunit;Agonist of TAS2R46;Agonist of TAS2R4;Inhibitor of tubulin beta class I
    Cas#: 64-86-8        Compound CID:  6167
    Formula:  C22H25NO6        Molecular Weight: 399.44
    IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
    SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
    InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
    InChI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
    Synonyms: Colchicum autumnale
  6. Cobimetinib, Dual specificity mitogen-activated protein kinase kinase 2 inhibitor
    Cas#: 934660-93-2        Compound CID:  16222096
    Formula:  C21H21F3IN3O2        Molecular Weight: 531.31
    IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
    SMILES: C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
    InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
    InChI: InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
    Synonyms: Cobimetinib [USAN:INN] | Cobimetinib [USAN] | MEK Inhibitor GDC-0973 | Q15708292 | [3,4-difluoro-2-(2-fluoro-4-iodoan...
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