Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50336399'   

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))	BDBM50336399 (CHEMBL1668252 | trans-2-(4-((S)-2-(2-(4-chlorophen...) Show SMILES OC(=O)CO[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)nc1 |r,wU:14.22,5.4,wD:8.11,(22.55,-43.58,;23.89,-44.35,;23.89,-45.89,;25.22,-43.58,;26.55,-44.35,;27.89,-43.58,;27.89,-42.04,;29.22,-41.27,;30.55,-42.03,;30.56,-43.57,;29.22,-44.35,;31.89,-41.27,;33.22,-42.05,;33.21,-43.59,;34.56,-41.29,;35.88,-42.07,;35.86,-43.61,;37.18,-44.39,;38.53,-43.64,;38.54,-42.1,;37.21,-41.31,;34.57,-39.75,;35.47,-38.49,;34.55,-37.24,;33.08,-37.73,;31.75,-36.97,;30.42,-37.74,;29.08,-36.97,;30.41,-39.28,;29.08,-40.05,;31.75,-40.05,;33.09,-39.28,;37.01,-38.48,;37.77,-37.14,;39.3,-37.13,;40.09,-38.46,;41.63,-38.45,;39.32,-39.8,;37.79,-39.81,)| Show InChI InChI=1S/C28H31ClF2N4O4/c29-24-11-6-17(14-32-24)27-34-22-12-20(30)21(31)13-23(22)35(27)26(16-4-2-1-3-5-16)28(38)33-18-7-9-19(10-8-18)39-15-25(36)37/h6,11-14,16,18-19,26H,1-5,7-10,15H2,(H,33,38)(H,36,37)/t18-,19-,26-/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	830	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))	BDBM50336399 (CHEMBL1668252 | trans-2-(4-((S)-2-(2-(4-chlorophen...) Show SMILES OC(=O)CO[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)nc1 |r,wU:14.22,5.4,wD:8.11,(22.55,-43.58,;23.89,-44.35,;23.89,-45.89,;25.22,-43.58,;26.55,-44.35,;27.89,-43.58,;27.89,-42.04,;29.22,-41.27,;30.55,-42.03,;30.56,-43.57,;29.22,-44.35,;31.89,-41.27,;33.22,-42.05,;33.21,-43.59,;34.56,-41.29,;35.88,-42.07,;35.86,-43.61,;37.18,-44.39,;38.53,-43.64,;38.54,-42.1,;37.21,-41.31,;34.57,-39.75,;35.47,-38.49,;34.55,-37.24,;33.08,-37.73,;31.75,-36.97,;30.42,-37.74,;29.08,-36.97,;30.41,-39.28,;29.08,-40.05,;31.75,-40.05,;33.09,-39.28,;37.01,-38.48,;37.77,-37.14,;39.3,-37.13,;40.09,-38.46,;41.63,-38.45,;39.32,-39.8,;37.79,-39.81,)| Show InChI InChI=1S/C28H31ClF2N4O4/c29-24-11-6-17(14-32-24)27-34-22-12-20(30)21(31)13-23(22)35(27)26(16-4-2-1-3-5-16)28(38)33-18-7-9-19(10-8-18)39-15-25(36)37/h6,11-14,16,18-19,26H,1-5,7-10,15H2,(H,33,38)(H,36,37)/t18-,19-,26-/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	9.90E+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