Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50544020'   

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))	BDBM50544020 (CHEMBL4638213) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(36.95,-14.4,;37.58,-12.99,;39.11,-12.83,;36.68,-11.75,;35.13,-11.75,;34.66,-10.28,;35.9,-9.37,;37.15,-10.28,;38.62,-9.8,;39.76,-10.84,;41.23,-10.36,;42.38,-11.39,;43.83,-10.92,;44.16,-9.41,;43.01,-8.37,;41.54,-8.86,;45.63,-8.93,;46.87,-9.83,;48.11,-8.92,;49.61,-9.24,;50.64,-8.09,;50.16,-6.63,;48.66,-6.32,;47.64,-7.46,;46.1,-7.46,;45.19,-6.22,;45.81,-4.81,;47.34,-4.66,;47.96,-3.26,;47.07,-2.02,;45.54,-2.18,;44.91,-3.58,;51.18,-5.47,;52.69,-5.79,;50.7,-4.01,;35.89,-7.83,;37.23,-7.05,;38.57,-7.83,;37.23,-5.5,;35.89,-4.74,;34.56,-5.51,;34.56,-7.06,;33.23,-7.83,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)9-6-10-27(30)36)19-42-24-14-11-22(12-15-24)33-37-28-16-13-23(34(40)41)17-29(28)39(33)18-21-7-4-3-5-8-21/h6,9-17,20-21H,3-5,7-8,18-19H2,1-2H3,(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	0.520	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))	BDBM50544020 (CHEMBL4638213) Show SMILES CC(C)c1onc(c1COc1ccc(cc1)-c1nc2ccc(cc2n1CC1CCCCC1)C(O)=O)-c1c(Cl)cccc1Cl |(36.95,-14.4,;37.58,-12.99,;39.11,-12.83,;36.68,-11.75,;35.13,-11.75,;34.66,-10.28,;35.9,-9.37,;37.15,-10.28,;38.62,-9.8,;39.76,-10.84,;41.23,-10.36,;42.38,-11.39,;43.83,-10.92,;44.16,-9.41,;43.01,-8.37,;41.54,-8.86,;45.63,-8.93,;46.87,-9.83,;48.11,-8.92,;49.61,-9.24,;50.64,-8.09,;50.16,-6.63,;48.66,-6.32,;47.64,-7.46,;46.1,-7.46,;45.19,-6.22,;45.81,-4.81,;47.34,-4.66,;47.96,-3.26,;47.07,-2.02,;45.54,-2.18,;44.91,-3.58,;51.18,-5.47,;52.69,-5.79,;50.7,-4.01,;35.89,-7.83,;37.23,-7.05,;38.57,-7.83,;37.23,-5.5,;35.89,-4.74,;34.56,-5.51,;34.56,-7.06,;33.23,-7.83,)| Show InChI InChI=1S/C34H33Cl2N3O4/c1-20(2)32-25(31(38-43-32)30-26(35)9-6-10-27(30)36)19-42-24-14-11-22(12-15-24)33-37-28-16-13-23(34(40)41)17-29(28)39(33)18-21-7-4-3-5-8-21/h6,9-17,20-21H,3-5,7-8,18-19H2,1-2H3,(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	20	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