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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bile acid receptor' and Ligand = 'BDBM50336398'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Bile acid receptor


(Homo sapiens (Human))
BDBM50336398
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES COc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O |r|
Show InChI InChI=1S/C29H26ClF2N3O4/c1-39-25-13-18(29(37)38)9-12-22(25)34-28(36)26(16-5-3-2-4-6-16)35-24-15-21(32)20(31)14-23(24)33-27(35)17-7-10-19(30)11-8-17/h7-16,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 740n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human FXR by scintillation proximity assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50336398
PNG
((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...)
Show SMILES COc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O |r|
Show InChI InChI=1S/C29H26ClF2N3O4/c1-39-25-13-18(29(37)38)9-12-22(25)34-28(36)26(16-5-3-2-4-6-16)35-24-15-21(32)20(31)14-23(24)33-27(35)17-7-10-19(30)11-8-17/h7-16,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1
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/an/an/an/a 1.04E+4n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Agonist activity at Gal4-fused human FXR by luciferase reporter gene transactivation assay


Bioorg Med Chem Lett 21: 1134-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.123
BindingDB Entry DOI: 10.7270/Q2MS3T1N
More data for this
Ligand-Target Pair