Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50323521'   

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))	BDBM50323521 (3-(2,6-dichlorophenyl)-5-isopropyl-4-((4-methyl-5-...) Show SMILES CC(C)c1[o+][n-]c(c1COc1cc(C)c(cn1)[N+]([O-])=O)-c1c(Cl)cccc1Cl |(22.17,-16.64,;21.14,-17.78,;19.63,-17.46,;21.61,-19.25,;23.08,-19.73,;23.08,-21.27,;21.61,-21.74,;20.7,-20.5,;19.16,-20.5,;18.39,-21.83,;16.85,-21.83,;16.08,-23.16,;14.53,-23.16,;13.76,-24.49,;13.77,-21.82,;14.54,-20.49,;16.07,-20.49,;12.23,-21.82,;11.46,-20.48,;11.45,-23.15,;21.58,-23.28,;22.89,-24.07,;24.24,-23.32,;22.86,-25.61,;21.51,-26.35,;20.19,-25.55,;20.23,-24.01,;18.91,-23.21,)| Show InChI InChI=1S/C19H17Cl2N3O4/c1-10(2)19-12(9-27-16-7-11(3)15(8-22-16)24(25)26)18(23-28-19)17-13(20)5-4-6-14(17)21/h4-8,10H,9H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay				Bioorg Med Chem Lett 20: 4911-7 (2010) Article DOI: 10.1016/j.bmcl.2010.06.084 BindingDB Entry DOI: 10.7270/Q21V5F52
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50323521 (3-(2,6-dichlorophenyl)-5-isopropyl-4-((4-methyl-5-...) Show SMILES CC(C)c1[o+][n-]c(c1COc1cc(C)c(cn1)[N+]([O-])=O)-c1c(Cl)cccc1Cl |(22.17,-16.64,;21.14,-17.78,;19.63,-17.46,;21.61,-19.25,;23.08,-19.73,;23.08,-21.27,;21.61,-21.74,;20.7,-20.5,;19.16,-20.5,;18.39,-21.83,;16.85,-21.83,;16.08,-23.16,;14.53,-23.16,;13.76,-24.49,;13.77,-21.82,;14.54,-20.49,;16.07,-20.49,;12.23,-21.82,;11.46,-20.48,;11.45,-23.15,;21.58,-23.28,;22.89,-24.07,;24.24,-23.32,;22.86,-25.61,;21.51,-26.35,;20.19,-25.55,;20.23,-24.01,;18.91,-23.21,)| Show InChI InChI=1S/C19H17Cl2N3O4/c1-10(2)19-12(9-27-16-7-11(3)15(8-22-16)24(25)26)18(23-28-19)17-13(20)5-4-6-14(17)21/h4-8,10H,9H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	89	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay				Bioorg Med Chem Lett 20: 4911-7 (2010) Article DOI: 10.1016/j.bmcl.2010.06.084 BindingDB Entry DOI: 10.7270/Q21V5F52
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50323521 (3-(2,6-dichlorophenyl)-5-isopropyl-4-((4-methyl-5-...) Show SMILES CC(C)c1[o+][n-]c(c1COc1cc(C)c(cn1)[N+]([O-])=O)-c1c(Cl)cccc1Cl |(22.17,-16.64,;21.14,-17.78,;19.63,-17.46,;21.61,-19.25,;23.08,-19.73,;23.08,-21.27,;21.61,-21.74,;20.7,-20.5,;19.16,-20.5,;18.39,-21.83,;16.85,-21.83,;16.08,-23.16,;14.53,-23.16,;13.76,-24.49,;13.77,-21.82,;14.54,-20.49,;16.07,-20.49,;12.23,-21.82,;11.46,-20.48,;11.45,-23.15,;21.58,-23.28,;22.89,-24.07,;24.24,-23.32,;22.86,-25.61,;21.51,-26.35,;20.19,-25.55,;20.23,-24.01,;18.91,-23.21,)| Show InChI InChI=1S/C19H17Cl2N3O4/c1-10(2)19-12(9-27-16-7-11(3)15(8-22-16)24(25)26)18(23-28-19)17-13(20)5-4-6-14(17)21/h4-8,10H,9H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Agonist activity at human full length FXR transfected in HEK293 cells coexpressing pTRexDest/pGL2promotor assessed as luciferase activity by direct r...				Bioorg Med Chem Lett 20: 4911-7 (2010) Article DOI: 10.1016/j.bmcl.2010.06.084 BindingDB Entry DOI: 10.7270/Q21V5F52
					More data for this Ligand-Target Pair