Found 3 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50323517' 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)) | BDBM50323517
(4-((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol...)Show SMILES CC(C)c1onc(c1COc1ccc(N(C)C(=O)c2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(28.16,6.8,;27.54,5.39,;26.01,5.23,;28.45,4.15,;30,4.15,;30.48,2.69,;29.23,1.77,;27.98,2.68,;26.65,1.9,;25.31,2.66,;23.98,1.88,;22.63,2.65,;21.31,1.87,;21.32,.34,;19.99,-.43,;20,-1.97,;18.65,.33,;18.65,1.87,;17.32,-.44,;15.99,.32,;14.66,-.45,;14.66,-2,;15.99,-2.77,;17.33,-1.99,;13.32,-2.76,;11.99,-1.99,;13.32,-4.3,;22.65,-.43,;23.98,.34,;22.66,-1.97,;21.32,-2.74,;23.99,-2.74,;22.64,-3.51,;29.24,.24,;30.57,-.52,;31.9,.26,;30.58,-2.06,;29.25,-2.84,;27.91,-2.07,;27.9,-.54,;26.57,.23,)| Show InChI InChI=1S/C28H22Cl2F3N3O5/c1-14(2)24-17(23(35-41-24)22-18(29)5-4-6-19(22)30)13-40-21-12-11-20(25(34-21)28(31,32)33)36(3)26(37)15-7-9-16(10-8-15)27(38)39/h4-12,14H,13H2,1-3H3,(H,38,39) | 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 | 208 | 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)) | BDBM50323517
(4-((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol...)Show SMILES CC(C)c1onc(c1COc1ccc(N(C)C(=O)c2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(28.16,6.8,;27.54,5.39,;26.01,5.23,;28.45,4.15,;30,4.15,;30.48,2.69,;29.23,1.77,;27.98,2.68,;26.65,1.9,;25.31,2.66,;23.98,1.88,;22.63,2.65,;21.31,1.87,;21.32,.34,;19.99,-.43,;20,-1.97,;18.65,.33,;18.65,1.87,;17.32,-.44,;15.99,.32,;14.66,-.45,;14.66,-2,;15.99,-2.77,;17.33,-1.99,;13.32,-2.76,;11.99,-1.99,;13.32,-4.3,;22.65,-.43,;23.98,.34,;22.66,-1.97,;21.32,-2.74,;23.99,-2.74,;22.64,-3.51,;29.24,.24,;30.57,-.52,;31.9,.26,;30.58,-2.06,;29.25,-2.84,;27.91,-2.07,;27.9,-.54,;26.57,.23,)| Show InChI InChI=1S/C28H22Cl2F3N3O5/c1-14(2)24-17(23(35-41-24)22-18(29)5-4-6-19(22)30)13-40-21-12-11-20(25(34-21)28(31,32)33)36(3)26(37)15-7-9-16(10-8-15)27(38)39/h4-12,14H,13H2,1-3H3,(H,38,39) | 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 | 316 | 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)) | BDBM50323517
(4-((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol...)Show SMILES CC(C)c1onc(c1COc1ccc(N(C)C(=O)c2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(28.16,6.8,;27.54,5.39,;26.01,5.23,;28.45,4.15,;30,4.15,;30.48,2.69,;29.23,1.77,;27.98,2.68,;26.65,1.9,;25.31,2.66,;23.98,1.88,;22.63,2.65,;21.31,1.87,;21.32,.34,;19.99,-.43,;20,-1.97,;18.65,.33,;18.65,1.87,;17.32,-.44,;15.99,.32,;14.66,-.45,;14.66,-2,;15.99,-2.77,;17.33,-1.99,;13.32,-2.76,;11.99,-1.99,;13.32,-4.3,;22.65,-.43,;23.98,.34,;22.66,-1.97,;21.32,-2.74,;23.99,-2.74,;22.64,-3.51,;29.24,.24,;30.57,-.52,;31.9,.26,;30.58,-2.06,;29.25,-2.84,;27.91,-2.07,;27.9,-.54,;26.57,.23,)| Show InChI InChI=1S/C28H22Cl2F3N3O5/c1-14(2)24-17(23(35-41-24)22-18(29)5-4-6-19(22)30)13-40-21-12-11-20(25(34-21)28(31,32)33)36(3)26(37)15-7-9-16(10-8-15)27(38)39/h4-12,14H,13H2,1-3H3,(H,38,39) | 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 | 235 | 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 | |