Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50336402'   

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))	BDBM50336402 (CHEMBL1668260 | trans-4-((2S)-2-(2-(4-chloropyridi...) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)nc1 |r,wU:12.20,3.2,wD:6.9,(31.87,-43.46,;33.2,-44.23,;33.19,-45.77,;34.54,-43.47,;34.55,-41.93,;35.89,-41.17,;37.22,-41.96,;37.21,-43.5,;35.86,-44.25,;38.55,-41.2,;39.88,-41.97,;39.87,-43.51,;41.22,-41.21,;42.55,-41.99,;42.53,-43.53,;43.85,-44.31,;45.19,-43.56,;45.21,-42.02,;43.88,-41.23,;41.23,-39.68,;42.14,-38.41,;41.22,-37.17,;39.75,-37.65,;38.41,-36.89,;37.08,-37.66,;35.75,-36.89,;37.08,-39.2,;35.75,-39.97,;38.41,-39.98,;39.76,-39.2,;43.67,-38.4,;44.43,-37.07,;45.97,-37.05,;46.75,-38.38,;48.29,-38.37,;45.99,-39.72,;44.45,-39.73,)| Show InChI InChI=1S/C27H29ClF2N4O3/c28-23-11-8-17(14-31-23)25-33-21-12-19(29)20(30)13-22(21)34(25)24(15-4-2-1-3-5-15)26(35)32-18-9-6-16(7-10-18)27(36)37/h8,11-16,18,24H,1-7,9-10H2,(H,32,35)(H,36,37)/t16-,18-,24-/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	1.70E+3	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))	BDBM50336402 (CHEMBL1668260 | trans-4-((2S)-2-(2-(4-chloropyridi...) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)nc1 |r,wU:12.20,3.2,wD:6.9,(31.87,-43.46,;33.2,-44.23,;33.19,-45.77,;34.54,-43.47,;34.55,-41.93,;35.89,-41.17,;37.22,-41.96,;37.21,-43.5,;35.86,-44.25,;38.55,-41.2,;39.88,-41.97,;39.87,-43.51,;41.22,-41.21,;42.55,-41.99,;42.53,-43.53,;43.85,-44.31,;45.19,-43.56,;45.21,-42.02,;43.88,-41.23,;41.23,-39.68,;42.14,-38.41,;41.22,-37.17,;39.75,-37.65,;38.41,-36.89,;37.08,-37.66,;35.75,-36.89,;37.08,-39.2,;35.75,-39.97,;38.41,-39.98,;39.76,-39.2,;43.67,-38.4,;44.43,-37.07,;45.97,-37.05,;46.75,-38.38,;48.29,-38.37,;45.99,-39.72,;44.45,-39.73,)| Show InChI InChI=1S/C27H29ClF2N4O3/c28-23-11-8-17(14-31-23)25-33-21-12-19(29)20(30)13-22(21)34(25)24(15-4-2-1-3-5-15)26(35)32-18-9-6-16(7-10-18)27(36)37/h8,11-16,18,24H,1-7,9-10H2,(H,32,35)(H,36,37)/t16-,18-,24-/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	9.70E+3	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