Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50544025'   

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))	BDBM50544025 (CHEMBL4636623) Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(68.63,-53.77,;69.25,-52.36,;70.79,-52.2,;68.35,-51.11,;66.81,-51.11,;66.33,-49.65,;67.58,-48.74,;68.82,-49.65,;70.29,-49.17,;71.44,-50.2,;72.91,-49.73,;74.05,-50.76,;75.51,-50.28,;75.84,-48.77,;77.3,-48.3,;78.55,-49.2,;79.79,-48.29,;81.29,-48.6,;82.32,-47.46,;81.84,-45.99,;80.34,-45.68,;79.32,-46.83,;77.78,-46.83,;76.86,-45.58,;77.49,-44.18,;79.01,-44.02,;79.63,-42.62,;78.73,-41.38,;77.21,-41.54,;76.58,-42.95,;82.86,-44.84,;84.37,-45.15,;82.37,-43.37,;74.68,-47.74,;74.99,-46.23,;73.22,-48.22,;67.57,-47.19,;68.91,-46.42,;70.25,-47.19,;68.9,-44.86,;67.56,-44.1,;66.23,-44.87,;66.23,-46.42,;64.9,-47.19,)| Show InChI InChI=1S/C34H32Cl3N3O4/c1-19(2)32-24(31(39-44-32)30-25(35)9-6-10-26(30)36)18-43-22-12-13-23(27(37)16-22)33-38-28-14-11-21(34(41)42)15-29(28)40(33)17-20-7-4-3-5-8-20/h6,9-16,19-20H,3-5,7-8,17-18H2,1-2H3,(H,41,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.60	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115512 BindingDB Entry DOI: 10.7270/Q20G3PQ8
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50544025 (CHEMBL4636623) Show SMILES CC(C)c1onc(c1COc1ccc(-c2nc3ccc(cc3n2CC2CCCCC2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(68.63,-53.77,;69.25,-52.36,;70.79,-52.2,;68.35,-51.11,;66.81,-51.11,;66.33,-49.65,;67.58,-48.74,;68.82,-49.65,;70.29,-49.17,;71.44,-50.2,;72.91,-49.73,;74.05,-50.76,;75.51,-50.28,;75.84,-48.77,;77.3,-48.3,;78.55,-49.2,;79.79,-48.29,;81.29,-48.6,;82.32,-47.46,;81.84,-45.99,;80.34,-45.68,;79.32,-46.83,;77.78,-46.83,;76.86,-45.58,;77.49,-44.18,;79.01,-44.02,;79.63,-42.62,;78.73,-41.38,;77.21,-41.54,;76.58,-42.95,;82.86,-44.84,;84.37,-45.15,;82.37,-43.37,;74.68,-47.74,;74.99,-46.23,;73.22,-48.22,;67.57,-47.19,;68.91,-46.42,;70.25,-47.19,;68.9,-44.86,;67.56,-44.1,;66.23,-44.87,;66.23,-46.42,;64.9,-47.19,)| Show InChI InChI=1S/C34H32Cl3N3O4/c1-19(2)32-24(31(39-44-32)30-25(35)9-6-10-26(30)36)18-43-22-12-13-23(27(37)16-22)33-38-28-14-11-21(34(41)42)15-29(28)40(33)17-20-7-4-3-5-8-20/h6,9-16,19-20H,3-5,7-8,17-18H2,1-2H3,(H,41,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	66	n/a	n/a	n/a	n/a
Hiroshima International University Curated by ChEMBL					Assay Description Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2020.115512 BindingDB Entry DOI: 10.7270/Q20G3PQ8
					More data for this Ligand-Target Pair