Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50544021'   

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))	BDBM50544021 (CHEMBL4647755) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1-c1ccc(F)cc1)C(O)=O)-c1c(Cl)cccc1Cl |(9.29,-32.89,;9.91,-31.48,;11.44,-31.32,;9.01,-30.24,;7.47,-30.24,;7,-28.78,;8.24,-27.87,;9.49,-28.78,;10.95,-28.29,;12.1,-29.33,;13.56,-28.85,;14.71,-29.88,;16.16,-29.41,;16.49,-27.9,;15.33,-26.87,;13.87,-27.35,;17.95,-27.43,;19.19,-28.33,;20.44,-27.42,;21.94,-27.73,;22.96,-26.59,;22.48,-25.12,;20.98,-24.82,;19.97,-25.96,;18.42,-25.96,;17.51,-24.71,;18.15,-23.31,;17.24,-22.06,;15.7,-22.22,;14.8,-20.99,;15.08,-23.64,;15.99,-24.88,;23.5,-23.97,;25.01,-24.29,;23.02,-22.51,;8.23,-26.33,;9.57,-25.55,;10.9,-26.32,;9.56,-24,;8.23,-23.24,;6.89,-24.01,;6.89,-25.55,;5.56,-26.32,)| Show InChI InChI=1S/C33H24Cl2FN3O4/c1-18(2)31-24(30(38-43-31)29-25(34)4-3-5-26(29)35)17-42-23-13-6-19(7-14-23)32-37-27-15-8-20(33(40)41)16-28(27)39(32)22-11-9-21(36)10-12-22/h3-16,18H,17H2,1-2H3,(H,40,41)	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	32	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))	BDBM50544021 (CHEMBL4647755) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1-c1ccc(F)cc1)C(O)=O)-c1c(Cl)cccc1Cl |(9.29,-32.89,;9.91,-31.48,;11.44,-31.32,;9.01,-30.24,;7.47,-30.24,;7,-28.78,;8.24,-27.87,;9.49,-28.78,;10.95,-28.29,;12.1,-29.33,;13.56,-28.85,;14.71,-29.88,;16.16,-29.41,;16.49,-27.9,;15.33,-26.87,;13.87,-27.35,;17.95,-27.43,;19.19,-28.33,;20.44,-27.42,;21.94,-27.73,;22.96,-26.59,;22.48,-25.12,;20.98,-24.82,;19.97,-25.96,;18.42,-25.96,;17.51,-24.71,;18.15,-23.31,;17.24,-22.06,;15.7,-22.22,;14.8,-20.99,;15.08,-23.64,;15.99,-24.88,;23.5,-23.97,;25.01,-24.29,;23.02,-22.51,;8.23,-26.33,;9.57,-25.55,;10.9,-26.32,;9.56,-24,;8.23,-23.24,;6.89,-24.01,;6.89,-25.55,;5.56,-26.32,)| Show InChI InChI=1S/C33H24Cl2FN3O4/c1-18(2)31-24(30(38-43-31)29-25(34)4-3-5-26(29)35)17-42-23-13-6-19(7-14-23)32-37-27-15-8-20(33(40)41)16-28(27)39(32)22-11-9-21(36)10-12-22/h3-16,18H,17H2,1-2H3,(H,40,41)	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	15	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