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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 = 'BDBM50336389'   
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))
BDBM50336389
PNG
(CHEMBL1668241 | rac-2-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES OC(=O)c1ccccc1NC(=O)C(C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)28(36)37/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)(H,36,37)
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 320n/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))
BDBM50336389
PNG
(CHEMBL1668241 | rac-2-(2-(2-(4-chlorophenyl)-5,6-d...)
Show SMILES OC(=O)c1ccccc1NC(=O)C(C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H24ClF2N3O3/c29-18-12-10-17(11-13-18)26-32-23-14-20(30)21(31)15-24(23)34(26)25(16-6-2-1-3-7-16)27(35)33-22-9-5-4-8-19(22)28(36)37/h4-5,8-16,25H,1-3,6-7H2,(H,33,35)(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>4.00E+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