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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Bile acid receptor | ||
| Ligand | BDBM225973 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | Scintillation Proximity Assay (SPA) | ||
| pH | 7.4±n/a | ||
| IC50 | 20800±n/a nM | ||
| Comments | extracted | ||
| Citation |  D3R, DD Drug Design Data Resource Grand Challenge 2 Dataset: FXR - Farnesoid X Receptor D3R D3R Publication Date 4/13/2017 | ||
| 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: |
| ||
| BDBM225973 | |||
| n/a | |||
| Name | BDBM225973 | ||
| Synonyms: | FXR_66 | ||
| Type | Small Organic Molecule | ||
| Emp. Form. | C30H36F2N4O5 | ||
| Mol. Mass. | 570.6274 | ||
| SMILES | COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@@H](C2CCCCC2)C(=O)N[C@@H]2CC[C@H](CC(O)=O)CC2)c(OC)n1 |wD:17.18,27.29,30.33,(-5.71,.03,;-4.94,-1.3,;-3.4,-1.3,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;7.59,.24,;6.26,-2.07,;7.59,-2.84,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;2.6,-4.01,;1.57,-5.16,;2.05,-6.62,;1.02,-7.77,;-.49,-7.45,;-.97,-5.98,;.06,-4.84,;4.11,-4.33,;5.44,-3.56,;4.58,-5.8,;6.09,-6.12,;7.12,-4.97,;8.63,-5.29,;9.1,-6.76,;10.61,-7.08,;11.09,-8.54,;12.59,-8.86,;10.05,-9.69,;8.07,-7.9,;6.57,-7.58,;-1.09,-2.64,;-.32,-3.97,;-1.09,-5.3,;-2.63,-2.64,)| | ||
| Structure | 
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