Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50544011'   

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))	BDBM50544011 (CHEMBL4636869) Show SMILES CCCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(14.96,-41.67,;15.87,-42.9,;15.24,-44.31,;16.16,-45.56,;15.68,-47.02,;16.93,-47.92,;18.17,-47.01,;19.67,-47.33,;20.7,-46.18,;20.22,-44.72,;18.72,-44.41,;17.7,-45.55,;21.24,-43.56,;22.75,-43.88,;20.75,-42.1,;14.22,-47.5,;13.89,-49.01,;12.43,-49.48,;11.29,-48.45,;9.82,-48.93,;8.67,-47.89,;7.21,-48.37,;6.73,-49.84,;5.19,-49.84,;4.72,-48.37,;5.96,-47.46,;5.95,-45.92,;7.29,-45.15,;8.63,-45.92,;7.28,-43.59,;5.95,-42.83,;4.62,-43.6,;4.61,-45.15,;3.28,-45.92,;7.64,-51.08,;7.01,-52.49,;9.17,-50.92,;11.6,-46.95,;13.06,-46.46,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-4-14-35-25-15-19(30(36)37)10-13-24(25)33-29(35)18-8-11-20(12-9-18)38-16-21-27(34-39-28(21)17(2)3)26-22(31)6-5-7-23(26)32/h5-13,15,17H,4,14,16H2,1-3H3,(H,36,37)	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	9.30	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))	BDBM50544011 (CHEMBL4636869) Show SMILES CCCn1c(nc2ccc(cc12)C(O)=O)-c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C(C)C)cc1 |(14.96,-41.67,;15.87,-42.9,;15.24,-44.31,;16.16,-45.56,;15.68,-47.02,;16.93,-47.92,;18.17,-47.01,;19.67,-47.33,;20.7,-46.18,;20.22,-44.72,;18.72,-44.41,;17.7,-45.55,;21.24,-43.56,;22.75,-43.88,;20.75,-42.1,;14.22,-47.5,;13.89,-49.01,;12.43,-49.48,;11.29,-48.45,;9.82,-48.93,;8.67,-47.89,;7.21,-48.37,;6.73,-49.84,;5.19,-49.84,;4.72,-48.37,;5.96,-47.46,;5.95,-45.92,;7.29,-45.15,;8.63,-45.92,;7.28,-43.59,;5.95,-42.83,;4.62,-43.6,;4.61,-45.15,;3.28,-45.92,;7.64,-51.08,;7.01,-52.49,;9.17,-50.92,;11.6,-46.95,;13.06,-46.46,)| Show InChI InChI=1S/C30H27Cl2N3O4/c1-4-14-35-25-15-19(30(36)37)10-13-24(25)33-29(35)18-8-11-20(12-9-18)38-16-21-27(34-39-28(21)17(2)3)26-22(31)6-5-7-23(26)32/h5-13,15,17H,4,14,16H2,1-3H3,(H,36,37)	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	96	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