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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 = 'BDBM50258109'   
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))
BDBM50258109
PNG
(CHEMBL4077016)
Show SMILES COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C20H16Cl2N4O/c1-27-16-5-2-13(3-6-16)11-24-20-19(17-10-14(21)8-9-23-17)25-18-7-4-15(22)12-26(18)20/h2-10,12,24H,11H2,1H3
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 37n/an/an/an/an/a



Institute of Pharmaceutical Chemistry, Goethe-University Frankfurt , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.

Curated by ChEMBL


Assay Description
Binding affinity to FXR (unknown origin) ligand binding domain by ITC assay


J Med Chem 60: 7199-7205 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00903
BindingDB Entry DOI: 10.7270/Q2736TBH
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50258109
PNG
(CHEMBL4077016)
Show SMILES COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C20H16Cl2N4O/c1-27-16-5-2-13(3-6-16)11-24-20-19(17-10-14(21)8-9-23-17)25-18-7-4-15(22)12-26(18)20/h2-10,12,24H,11H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.300n/an/an/an/a



Institute of Pharmaceutical Chemistry, Goethe-University Frankfurt , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.

Curated by ChEMBL


Assay Description
Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay


J Med Chem 60: 7199-7205 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00903
BindingDB Entry DOI: 10.7270/Q2736TBH
More data for this
Ligand-Target Pair