Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50544023'   

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))	BDBM50544023 (CHEMBL4639094) Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1F |(74.89,-22.95,;75.79,-24.19,;75.17,-25.59,;73.65,-25.75,;72.74,-24.51,;76.08,-26.84,;75.61,-28.3,;76.85,-29.2,;78.1,-28.3,;79.6,-28.61,;80.63,-27.46,;80.15,-26,;78.65,-25.69,;77.63,-26.83,;81.16,-24.85,;82.67,-25.16,;80.68,-23.38,;74.15,-28.78,;73.82,-30.29,;72.36,-30.76,;71.22,-29.73,;69.75,-30.21,;68.6,-29.17,;67.14,-29.65,;65.89,-28.74,;64.65,-29.65,;65.12,-31.12,;66.66,-31.12,;67.56,-32.36,;66.94,-33.77,;69.1,-32.2,;65.88,-27.2,;67.22,-26.43,;68.56,-27.2,;67.21,-24.87,;65.88,-24.11,;64.54,-24.88,;64.54,-26.43,;63.21,-27.2,;71.53,-28.23,;72.99,-27.75,;73.3,-26.24,)| Show InChI InChI=1S/C32H30Cl2FN3O4/c1-5-19(6-2)38-27-14-18(32(39)40)10-13-26(27)36-31(38)21-12-11-20(15-25(21)35)41-16-22-29(37-42-30(22)17(3)4)28-23(33)8-7-9-24(28)34/h7-15,17,19H,5-6,16H2,1-4H3,(H,39,40)	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	1.30	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))	BDBM50544023 (CHEMBL4639094) Show SMILES CCC(CC)n1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(noc2C(C)C)-c2c(Cl)cccc2Cl)cc1F |(74.89,-22.95,;75.79,-24.19,;75.17,-25.59,;73.65,-25.75,;72.74,-24.51,;76.08,-26.84,;75.61,-28.3,;76.85,-29.2,;78.1,-28.3,;79.6,-28.61,;80.63,-27.46,;80.15,-26,;78.65,-25.69,;77.63,-26.83,;81.16,-24.85,;82.67,-25.16,;80.68,-23.38,;74.15,-28.78,;73.82,-30.29,;72.36,-30.76,;71.22,-29.73,;69.75,-30.21,;68.6,-29.17,;67.14,-29.65,;65.89,-28.74,;64.65,-29.65,;65.12,-31.12,;66.66,-31.12,;67.56,-32.36,;66.94,-33.77,;69.1,-32.2,;65.88,-27.2,;67.22,-26.43,;68.56,-27.2,;67.21,-24.87,;65.88,-24.11,;64.54,-24.88,;64.54,-26.43,;63.21,-27.2,;71.53,-28.23,;72.99,-27.75,;73.3,-26.24,)| Show InChI InChI=1S/C32H30Cl2FN3O4/c1-5-19(6-2)38-27-14-18(32(39)40)10-13-26(27)36-31(38)21-12-11-20(15-25(21)35)41-16-22-29(37-42-30(22)17(3)4)28-23(33)8-7-9-24(28)34/h7-15,17,19H,5-6,16H2,1-4H3,(H,39,40)	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	69	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