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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 = 'BDBM50336400'   
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))
BDBM50336400
PNG
(CHEMBL1668242 | rac-3-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES OC(=O)c1cccc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-11-9-17(10-12-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-5-2-1-3-6-16)27(35)32-20-8-4-7-18(13-20)28(36)37/h4,7-16,25H,1-3,5-6H2,(H,32,35)(H,36,37)
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PC cid
PC sid
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Article
PubMed
n/an/a 1.30E+3n/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))
BDBM50336400
PNG
(CHEMBL1668242 | rac-3-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES OC(=O)c1cccc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-11-9-17(10-12-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-5-2-1-3-6-16)27(35)32-20-8-4-7-18(13-20)28(36)37/h4,7-16,25H,1-3,5-6H2,(H,32,35)(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/an/an/an/a 1.07E+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