Reaction Details | |||
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Target | Bile acid receptor | ||
Ligand | BDBM50185722 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1588253 (CHEMBL3825918) | ||
EC50 | 110±n/a nM | ||
Citation | Kinzel, O; Steeneck, C; Schlüter, T; Schulz, A; Gege, C; Hahn, U; Hambruch, E; Hornberger, M; Spalwisz, A; Frick, K; Perovic-Ottstadt, S; Deuschle, U; Burnet, M; Kremoser, C Novel substituted isoxazole FXR agonists with cyclopropyl, hydroxycyclobutyl and hydroxyazetidinyl linkers: Understanding and improving key determinants of pharmacological properties. Bioorg Med Chem Lett26:3746-53 (2016) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Bile acid receptor | |||
Name: | Bile acid receptor | ||
Synonyms: | BAR | Bile acid receptor FXR | FXR | Farnesol receptor HRR-1 | HRR1 | NR1H4 | NR1H4_HUMAN | Nuclear receptor subfamily 1 group H member 4 | RIP14 | RXR-interacting protein 14 | Retinoid X receptor-interacting protein 14 | farnesoid x receptor | ||
Type: | Nuclear Receptor | ||
Mol. Mass.: | 55916.24 | ||
Organism: | Homo sapiens (Human) | ||
Description: | Q96RI1 | ||
Residue: | 486 | ||
Sequence: |
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BDBM50185722 | |||
n/a | |||
Name | BDBM50185722 | ||
Synonyms: | CHEMBL3824207 | ||
Type | Small organic molecule | ||
Emp. Form. | C30H28Cl3N3O5 | ||
Mol. Mass. | 616.919 | ||
SMILES | CC(C)n1nc(cc1[C@H]1C[C@@](O)(C1)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)cc1Cl)C(O)=O |r,wU:8.8,wD:10.14,(9.09,-1.67,;7.87,-1.51,;7.12,-2.49,;7.28,-.09,;8.07,1.23,;7.06,2.39,;5.65,1.79,;5.81,.27,;4.47,-.5,;4.07,-1.99,;2.67,-1.54,;2.67,-2.77,;2.99,-.1,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.34,1.53,;-5.48,3.05,;-6.99,3.37,;-7.76,2.04,;-6.73,.9,;-7.04,-.61,;-8.54,-.98,;-9.39,-.09,;-8.97,-2.45,;-7.9,-3.57,;-6.41,-3.2,;-5.98,-1.72,;-4.78,-1.43,;-4.33,4.08,;-2.93,4.46,;-4.05,5.51,;,1.54,;1.33,.77,;2.4,1.39,;7.41,3.89,;6.51,4.73,;8.59,4.25,)| | ||
Structure |