BDBM50323525 3-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)-2-(trifluoromethyl)pyridin-3-yl)(methyl)amino)methyl)phenyl)propanoic acid::CHEMBL1209110

SMILES: CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(CCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl

InChI Key: InChIKey=JCZOLRJXKOMKJT-UHFFFAOYSA-N

Data: 3 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50323525   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Bile acid receptor (Homo sapiens (Human))	BDBM50323525 (3-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...) Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(CCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(8.94,6.43,;8.32,5.03,;6.79,4.86,;9.23,3.78,;10.78,3.79,;11.26,2.32,;10.02,1.4,;8.76,2.31,;7.43,1.54,;6.1,2.31,;4.76,1.53,;3.41,2.3,;2.09,1.52,;2.1,-.01,;.77,-.78,;.78,-2.32,;-.57,-.02,;-1.9,-.79,;-3.23,-.03,;-4.56,-.8,;-4.56,-2.35,;-5.9,-3.11,;-7.23,-2.34,;-8.56,-3.11,;-9.9,-2.34,;-8.57,-4.65,;-3.23,-3.12,;-1.89,-2.34,;3.44,-.78,;4.77,-.01,;3.44,-2.32,;2.1,-3.09,;4.77,-3.09,;3.42,-3.86,;10.02,-.13,;11.35,-.89,;12.68,-.11,;11.37,-2.42,;10.03,-3.21,;8.69,-2.44,;8.69,-.9,;7.35,-.14,)| Show InChI InChI=1S/C30H28Cl2F3N3O4/c1-17(2)28-20(27(37-42-28)26-21(31)5-4-6-22(26)32)16-41-24-13-12-23(29(36-24)30(33,34)35)38(3)15-19-9-7-18(8-10-19)11-14-25(39)40/h4-10,12-13,17H,11,14-16H2,1-3H3,(H,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	17	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
Bile acid receptor (Homo sapiens (Human))	BDBM50323525 (3-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...) Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(CCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(8.94,6.43,;8.32,5.03,;6.79,4.86,;9.23,3.78,;10.78,3.79,;11.26,2.32,;10.02,1.4,;8.76,2.31,;7.43,1.54,;6.1,2.31,;4.76,1.53,;3.41,2.3,;2.09,1.52,;2.1,-.01,;.77,-.78,;.78,-2.32,;-.57,-.02,;-1.9,-.79,;-3.23,-.03,;-4.56,-.8,;-4.56,-2.35,;-5.9,-3.11,;-7.23,-2.34,;-8.56,-3.11,;-9.9,-2.34,;-8.57,-4.65,;-3.23,-3.12,;-1.89,-2.34,;3.44,-.78,;4.77,-.01,;3.44,-2.32,;2.1,-3.09,;4.77,-3.09,;3.42,-3.86,;10.02,-.13,;11.35,-.89,;12.68,-.11,;11.37,-2.42,;10.03,-3.21,;8.69,-2.44,;8.69,-.9,;7.35,-.14,)| Show InChI InChI=1S/C30H28Cl2F3N3O4/c1-17(2)28-20(27(37-42-28)26-21(31)5-4-6-22(26)32)16-41-24-13-12-23(29(36-24)30(33,34)35)38(3)15-19-9-7-18(8-10-19)11-14-25(39)40/h4-10,12-13,17H,11,14-16H2,1-3H3,(H,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	16	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))	BDBM50323525 (3-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...) Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(CCC(O)=O)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(8.94,6.43,;8.32,5.03,;6.79,4.86,;9.23,3.78,;10.78,3.79,;11.26,2.32,;10.02,1.4,;8.76,2.31,;7.43,1.54,;6.1,2.31,;4.76,1.53,;3.41,2.3,;2.09,1.52,;2.1,-.01,;.77,-.78,;.78,-2.32,;-.57,-.02,;-1.9,-.79,;-3.23,-.03,;-4.56,-.8,;-4.56,-2.35,;-5.9,-3.11,;-7.23,-2.34,;-8.56,-3.11,;-9.9,-2.34,;-8.57,-4.65,;-3.23,-3.12,;-1.89,-2.34,;3.44,-.78,;4.77,-.01,;3.44,-2.32,;2.1,-3.09,;4.77,-3.09,;3.42,-3.86,;10.02,-.13,;11.35,-.89,;12.68,-.11,;11.37,-2.42,;10.03,-3.21,;8.69,-2.44,;8.69,-.9,;7.35,-.14,)| Show InChI InChI=1S/C30H28Cl2F3N3O4/c1-17(2)28-20(27(37-42-28)26-21(31)5-4-6-22(26)32)16-41-24-13-12-23(29(36-24)30(33,34)35)38(3)15-19-9-7-18(8-10-19)11-14-25(39)40/h4-10,12-13,17H,11,14-16H2,1-3H3,(H,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	35	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