Reaction Details | |||
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Target | Ileal sodium/bile acid cotransporter | ||
Ligand | BDBM50172667 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_321562 (CHEMBL882493) | ||
IC50 | 2±n/a nM | ||
Citation | Huang, HC; Tremont, SJ; Lee, LF; Keller, BT; Carpenter, AJ; Wang, CC; Banerjee, SC; Both, SR; Fletcher, T; Garland, DJ; Huang, W; Jones, C; Koeller, KJ; Kolodziej, SA; Li, J; Manning, RE; Mahoney, MW; Miller, RE; Mischke, DA; Rath, NP; Reinhard, EJ; Tollefson, MB; Vernier, WF; Wagner, GM; Rapp, SR; Beaudry, J; Glenn, K; Regina, K; Schuh, JR; Smith, ME; Trivedi, JS; Reitz, DB Discovery of potent, nonsystemic apical sodium-codependent bile acid transporter inhibitors (Part 2). J Med Chem48:5853-68 (2005) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Ileal sodium/bile acid cotransporter | |||
Name: | Ileal sodium/bile acid cotransporter | ||
Synonyms: | ASBT | Apical sodium-dependent bile acid transporter | IBAT | ISBT | Ileal Na(+)/bile acid cotransporter | Ileal bile acid transporter | Ileal bile acid transporter/bile acid cotransporter | Ileal sodium-dependent bile acid transporter | NTCP2 | NTCP2_HUMAN | SLC10A2 | ||
Type: | Enzyme | ||
Mol. Mass.: | 37714.89 | ||
Organism: | Homo sapiens (Human) | ||
Description: | SLC10A2 | ||
Residue: | 348 | ||
Sequence: |
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BDBM50172667 | |||
n/a | |||
Name | BDBM50172667 | ||
Synonyms: | 4-[3-((4R,5R)-3,3-Dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda*6*-benzo[b]thiepin-5-yl)-phenylamino]-1-methyl-pyridinium | CHEMBL372324 | ||
Type | Small organic molecule | ||
Emp. Form. | C32H44N3O3S | ||
Mol. Mass. | 550.775 | ||
SMILES | CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2C(C1O)c1cccc(c1)[NH+]=c1ccn(C)cc1)N(C)C |(10.23,3.17,;10.24,1.63,;8.91,.86,;8.92,-.68,;7.59,-1.45,;8.92,-2.22,;10.25,-1.45,;11.58,-2.22,;12.91,-1.45,;6.91,-.05,;5.4,.26,;4.3,1.35,;6.16,1.6,;4.18,-.73,;2.85,.04,;1.52,-.73,;1.52,-2.27,;2.85,-3.04,;4.2,-2.27,;5.42,-3.23,;6.94,-2.88,;8.03,-3.97,;5.09,-4.74,;3.62,-5.19,;3.3,-6.7,;4.43,-7.73,;5.91,-7.26,;6.23,-5.76,;7.05,-8.29,;8.59,-8.29,;9.36,-9.62,;10.9,-9.62,;11.67,-8.29,;13.68,-8.27,;10.88,-6.96,;9.34,-6.96,;.19,-3.04,;-1.16,-2.27,;.17,-4.58,)| | ||
Structure |