Found 3 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50323529' 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)) | BDBM50323529
(2-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...)Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(OCCO)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(8.88,-16.84,;8.26,-18.25,;6.73,-18.41,;9.17,-19.49,;10.72,-19.49,;11.2,-20.95,;9.95,-21.87,;8.7,-20.96,;7.37,-21.73,;6.04,-20.96,;4.7,-21.74,;3.35,-20.97,;2.03,-21.75,;2.04,-23.28,;.71,-24.06,;.71,-25.6,;-.63,-23.29,;-1.96,-24.07,;-1.95,-25.62,;-3.29,-26.39,;-4.62,-25.62,;-5.96,-26.39,;-7.29,-25.61,;-8.63,-26.38,;-9.96,-25.61,;-4.62,-24.07,;-3.29,-23.3,;3.37,-24.05,;4.7,-23.28,;3.38,-25.59,;2.04,-26.36,;4.71,-26.36,;3.36,-27.13,;9.96,-23.4,;11.29,-24.16,;12.62,-23.38,;11.3,-25.69,;9.97,-26.48,;8.63,-25.71,;8.63,-24.17,;7.29,-23.41,)| Show InChI InChI=1S/C29H28Cl2F3N3O4/c1-17(2)27-20(26(36-41-27)25-21(30)5-4-6-22(25)31)16-40-24-12-11-23(28(35-24)29(32,33)34)37(3)15-18-7-9-19(10-8-18)39-14-13-38/h4-12,17,38H,13-16H2,1-3H3 | 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 | 155 | 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)) | BDBM50323529
(2-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...)Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(OCCO)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(8.88,-16.84,;8.26,-18.25,;6.73,-18.41,;9.17,-19.49,;10.72,-19.49,;11.2,-20.95,;9.95,-21.87,;8.7,-20.96,;7.37,-21.73,;6.04,-20.96,;4.7,-21.74,;3.35,-20.97,;2.03,-21.75,;2.04,-23.28,;.71,-24.06,;.71,-25.6,;-.63,-23.29,;-1.96,-24.07,;-1.95,-25.62,;-3.29,-26.39,;-4.62,-25.62,;-5.96,-26.39,;-7.29,-25.61,;-8.63,-26.38,;-9.96,-25.61,;-4.62,-24.07,;-3.29,-23.3,;3.37,-24.05,;4.7,-23.28,;3.38,-25.59,;2.04,-26.36,;4.71,-26.36,;3.36,-27.13,;9.96,-23.4,;11.29,-24.16,;12.62,-23.38,;11.3,-25.69,;9.97,-26.48,;8.63,-25.71,;8.63,-24.17,;7.29,-23.41,)| Show InChI InChI=1S/C29H28Cl2F3N3O4/c1-17(2)27-20(26(36-41-27)25-21(30)5-4-6-22(25)31)16-40-24-12-11-23(28(35-24)29(32,33)34)37(3)15-18-7-9-19(10-8-18)39-14-13-38/h4-12,17,38H,13-16H2,1-3H3 | 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 | 1.15E+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)) | BDBM50323529
(2-(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisox...)Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(OCCO)cc2)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl |(8.88,-16.84,;8.26,-18.25,;6.73,-18.41,;9.17,-19.49,;10.72,-19.49,;11.2,-20.95,;9.95,-21.87,;8.7,-20.96,;7.37,-21.73,;6.04,-20.96,;4.7,-21.74,;3.35,-20.97,;2.03,-21.75,;2.04,-23.28,;.71,-24.06,;.71,-25.6,;-.63,-23.29,;-1.96,-24.07,;-1.95,-25.62,;-3.29,-26.39,;-4.62,-25.62,;-5.96,-26.39,;-7.29,-25.61,;-8.63,-26.38,;-9.96,-25.61,;-4.62,-24.07,;-3.29,-23.3,;3.37,-24.05,;4.7,-23.28,;3.38,-25.59,;2.04,-26.36,;4.71,-26.36,;3.36,-27.13,;9.96,-23.4,;11.29,-24.16,;12.62,-23.38,;11.3,-25.69,;9.97,-26.48,;8.63,-25.71,;8.63,-24.17,;7.29,-23.41,)| Show InChI InChI=1S/C29H28Cl2F3N3O4/c1-17(2)27-20(26(36-41-27)25-21(30)5-4-6-22(25)31)16-40-24-12-11-23(28(35-24)29(32,33)34)37(3)15-18-7-9-19(10-8-18)39-14-13-38/h4-12,17,38H,13-16H2,1-3H3 | 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 | 164 | 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 | |
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