Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50336384' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336384
(CHEMBL1668239 | trans-(S)-2-(2-(4-chlorophenyl)-5,...)Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:10.18,4.7,wD:1.0,(28.92,-17.2,;30.26,-16.44,;31.59,-17.22,;32.93,-16.47,;32.94,-14.93,;31.61,-14.15,;30.28,-14.9,;34.28,-14.17,;35.61,-14.95,;35.59,-16.49,;36.94,-14.19,;38.27,-14.97,;38.25,-16.51,;39.57,-17.29,;40.92,-16.53,;40.93,-14.99,;39.6,-14.2,;36.96,-12.65,;37.86,-11.39,;36.94,-10.14,;35.47,-10.63,;34.13,-9.86,;32.8,-10.63,;31.47,-9.86,;32.8,-12.18,;31.47,-12.95,;34.14,-12.95,;35.48,-12.18,;39.4,-11.37,;40.17,-12.7,;41.71,-12.7,;42.48,-11.36,;44.02,-11.35,;41.69,-10.02,;40.15,-10.04,)| Show InChI InChI=1S/C27H30ClF2N3O2/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(35)31-19-10-12-20(34)13-11-19/h6-9,14-16,19-20,25,34H,1-5,10-13H2,(H,31,35)/t19-,20-,25-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Displacement of radioligand from human FXR by scintillation proximity assay |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |
Bile acid receptor
(Homo sapiens (Human)) | BDBM50336384
(CHEMBL1668239 | trans-(S)-2-(2-(4-chlorophenyl)-5,...)Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:10.18,4.7,wD:1.0,(28.92,-17.2,;30.26,-16.44,;31.59,-17.22,;32.93,-16.47,;32.94,-14.93,;31.61,-14.15,;30.28,-14.9,;34.28,-14.17,;35.61,-14.95,;35.59,-16.49,;36.94,-14.19,;38.27,-14.97,;38.25,-16.51,;39.57,-17.29,;40.92,-16.53,;40.93,-14.99,;39.6,-14.2,;36.96,-12.65,;37.86,-11.39,;36.94,-10.14,;35.47,-10.63,;34.13,-9.86,;32.8,-10.63,;31.47,-9.86,;32.8,-12.18,;31.47,-12.95,;34.14,-12.95,;35.48,-12.18,;39.4,-11.37,;40.17,-12.7,;41.71,-12.7,;42.48,-11.36,;44.02,-11.35,;41.69,-10.02,;40.15,-10.04,)| Show InChI InChI=1S/C27H30ClF2N3O2/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(35)31-19-10-12-20(34)13-11-19/h6-9,14-16,19-20,25,34H,1-5,10-13H2,(H,31,35)/t19-,20-,25-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | n/a | 300 | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay |
Bioorg Med Chem Lett 21: 1134-40 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N |
More data for this Ligand-Target Pair | |