Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50323518'   

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))	BDBM50323518 (4-(6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-...) Show SMILES CC(C)c1onc(c1COc1ccc(NC(=O)c2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(6.31,-3.35,;5.69,-4.76,;4.16,-4.92,;6.6,-6,;8.15,-6,;8.63,-7.46,;7.38,-8.38,;6.13,-7.47,;4.8,-8.25,;3.46,-7.49,;2.13,-8.27,;.79,-7.5,;-.54,-8.28,;-.53,-9.81,;-1.86,-10.58,;-3.19,-9.82,;-3.2,-8.28,;-4.53,-10.59,;-5.86,-9.83,;-7.19,-10.6,;-7.19,-12.15,;-5.86,-12.92,;-4.52,-12.14,;-8.53,-12.91,;-9.86,-12.14,;-8.53,-14.45,;.81,-10.58,;2.14,-9.81,;.81,-12.12,;-.52,-12.89,;2.14,-12.89,;.79,-13.66,;7.39,-9.91,;8.72,-10.67,;10.05,-9.89,;8.74,-12.21,;7.4,-12.99,;6.06,-12.22,;6.06,-10.69,;4.72,-9.92,)| Show InChI InChI=1S/C27H20Cl2F3N3O5/c1-13(2)23-16(22(35-40-23)21-17(28)4-3-5-18(21)29)12-39-20-11-10-19(24(34-20)27(30,31)32)33-25(36)14-6-8-15(9-7-14)26(37)38/h3-11,13H,12H2,1-2H3,(H,33,36)(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	474	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))	BDBM50323518 (4-(6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-...) Show SMILES CC(C)c1onc(c1COc1ccc(NC(=O)c2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(6.31,-3.35,;5.69,-4.76,;4.16,-4.92,;6.6,-6,;8.15,-6,;8.63,-7.46,;7.38,-8.38,;6.13,-7.47,;4.8,-8.25,;3.46,-7.49,;2.13,-8.27,;.79,-7.5,;-.54,-8.28,;-.53,-9.81,;-1.86,-10.58,;-3.19,-9.82,;-3.2,-8.28,;-4.53,-10.59,;-5.86,-9.83,;-7.19,-10.6,;-7.19,-12.15,;-5.86,-12.92,;-4.52,-12.14,;-8.53,-12.91,;-9.86,-12.14,;-8.53,-14.45,;.81,-10.58,;2.14,-9.81,;.81,-12.12,;-.52,-12.89,;2.14,-12.89,;.79,-13.66,;7.39,-9.91,;8.72,-10.67,;10.05,-9.89,;8.74,-12.21,;7.4,-12.99,;6.06,-12.22,;6.06,-10.69,;4.72,-9.92,)| Show InChI InChI=1S/C27H20Cl2F3N3O5/c1-13(2)23-16(22(35-40-23)21-17(28)4-3-5-18(21)29)12-39-20-11-10-19(24(34-20)27(30,31)32)33-25(36)14-6-8-15(9-7-14)26(37)38/h3-11,13H,12H2,1-2H3,(H,33,36)(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	385	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
Bile acid receptor (Homo sapiens (Human))	BDBM50323518 (4-(6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-...) Show SMILES CC(C)c1onc(c1COc1ccc(NC(=O)c2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(6.31,-3.35,;5.69,-4.76,;4.16,-4.92,;6.6,-6,;8.15,-6,;8.63,-7.46,;7.38,-8.38,;6.13,-7.47,;4.8,-8.25,;3.46,-7.49,;2.13,-8.27,;.79,-7.5,;-.54,-8.28,;-.53,-9.81,;-1.86,-10.58,;-3.19,-9.82,;-3.2,-8.28,;-4.53,-10.59,;-5.86,-9.83,;-7.19,-10.6,;-7.19,-12.15,;-5.86,-12.92,;-4.52,-12.14,;-8.53,-12.91,;-9.86,-12.14,;-8.53,-14.45,;.81,-10.58,;2.14,-9.81,;.81,-12.12,;-.52,-12.89,;2.14,-12.89,;.79,-13.66,;7.39,-9.91,;8.72,-10.67,;10.05,-9.89,;8.74,-12.21,;7.4,-12.99,;6.06,-12.22,;6.06,-10.69,;4.72,-9.92,)| Show InChI InChI=1S/C27H20Cl2F3N3O5/c1-13(2)23-16(22(35-40-23)21-17(28)4-3-5-18(21)29)12-39-20-11-10-19(24(34-20)27(30,31)32)33-25(36)14-6-8-15(9-7-14)26(37)38/h3-11,13H,12H2,1-2H3,(H,33,36)(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	452	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET 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