Found 3 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50323544' 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)) | BDBM50323544
(4-(1-(6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isox...)Show SMILES CC(Oc1ccc(cc1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F |(19.89,-47.58,;19.89,-46.04,;18.55,-45.27,;17.22,-46.05,;17.23,-47.6,;15.89,-48.37,;14.56,-47.6,;14.56,-46.05,;15.89,-45.28,;13.22,-48.37,;11.89,-47.59,;13.22,-49.91,;21.22,-45.26,;21.21,-43.73,;22.53,-42.95,;23.88,-43.72,;25.22,-42.94,;26.55,-43.71,;27.88,-42.94,;28.35,-41.47,;29.9,-41.47,;30.38,-42.93,;29.13,-43.85,;29.14,-45.38,;30.47,-46.14,;31.8,-45.36,;30.48,-47.67,;29.15,-48.46,;27.81,-47.69,;27.81,-46.15,;26.47,-45.39,;27.43,-40.23,;27.27,-38.7,;26.02,-39.61,;23.88,-45.26,;22.55,-46.03,;22.56,-47.57,;21.22,-48.34,;23.89,-48.34,;22.54,-49.11,)| Show InChI InChI=1S/C28H21Cl2F3N2O5/c1-14(39-17-9-7-16(8-10-17)27(36)37)18-11-12-22(34-26(18)28(31,32)33)38-13-19-24(35-40-25(19)15-5-6-15)23-20(29)3-2-4-21(23)30/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,36,37) | 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 | 189 | 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)) | BDBM50323544
(4-(1-(6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isox...)Show SMILES CC(Oc1ccc(cc1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F |(19.89,-47.58,;19.89,-46.04,;18.55,-45.27,;17.22,-46.05,;17.23,-47.6,;15.89,-48.37,;14.56,-47.6,;14.56,-46.05,;15.89,-45.28,;13.22,-48.37,;11.89,-47.59,;13.22,-49.91,;21.22,-45.26,;21.21,-43.73,;22.53,-42.95,;23.88,-43.72,;25.22,-42.94,;26.55,-43.71,;27.88,-42.94,;28.35,-41.47,;29.9,-41.47,;30.38,-42.93,;29.13,-43.85,;29.14,-45.38,;30.47,-46.14,;31.8,-45.36,;30.48,-47.67,;29.15,-48.46,;27.81,-47.69,;27.81,-46.15,;26.47,-45.39,;27.43,-40.23,;27.27,-38.7,;26.02,-39.61,;23.88,-45.26,;22.55,-46.03,;22.56,-47.57,;21.22,-48.34,;23.89,-48.34,;22.54,-49.11,)| Show InChI InChI=1S/C28H21Cl2F3N2O5/c1-14(39-17-9-7-16(8-10-17)27(36)37)18-11-12-22(34-26(18)28(31,32)33)38-13-19-24(35-40-25(19)15-5-6-15)23-20(29)3-2-4-21(23)30/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,36,37) | 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 | 611 | 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)) | BDBM50323544
(4-(1-(6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isox...)Show SMILES CC(Oc1ccc(cc1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F |(19.89,-47.58,;19.89,-46.04,;18.55,-45.27,;17.22,-46.05,;17.23,-47.6,;15.89,-48.37,;14.56,-47.6,;14.56,-46.05,;15.89,-45.28,;13.22,-48.37,;11.89,-47.59,;13.22,-49.91,;21.22,-45.26,;21.21,-43.73,;22.53,-42.95,;23.88,-43.72,;25.22,-42.94,;26.55,-43.71,;27.88,-42.94,;28.35,-41.47,;29.9,-41.47,;30.38,-42.93,;29.13,-43.85,;29.14,-45.38,;30.47,-46.14,;31.8,-45.36,;30.48,-47.67,;29.15,-48.46,;27.81,-47.69,;27.81,-46.15,;26.47,-45.39,;27.43,-40.23,;27.27,-38.7,;26.02,-39.61,;23.88,-45.26,;22.55,-46.03,;22.56,-47.57,;21.22,-48.34,;23.89,-48.34,;22.54,-49.11,)| Show InChI InChI=1S/C28H21Cl2F3N2O5/c1-14(39-17-9-7-16(8-10-17)27(36)37)18-11-12-22(34-26(18)28(31,32)33)38-13-19-24(35-40-25(19)15-5-6-15)23-20(29)3-2-4-21(23)30/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,36,37) | 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 | 352 | 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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