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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 = 'BDBM50510497'   
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))
BDBM50510497
PNG
(CHEMBL4461640)
Show SMILES Cc1ccc2nc([C@H](Cc3ccccc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r|
Show InChI InChI=1S/C32H28N4O3/c1-22-13-18-27-28(19-22)34(2)31(33-27)29(20-23-9-5-3-6-10-23)36-30(37)21-35(32(36)38)24-14-16-26(17-15-24)39-25-11-7-4-8-12-25/h3-19,29H,20-21H2,1-2H3/t29-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 81n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50510497
PNG
(CHEMBL4461640)
Show SMILES Cc1ccc2nc([C@H](Cc3ccccc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r|
Show InChI InChI=1S/C32H28N4O3/c1-22-13-18-27-28(19-22)34(2)31(33-27)29(20-23-9-5-3-6-10-23)36-30(37)21-35(32(36)38)24-14-16-26(17-15-24)39-25-11-7-4-8-12-25/h3-19,29H,20-21H2,1-2H3/t29-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



Hiroshima International University

Curated by ChEMBL


Assay Description
Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment...


Bioorg Med Chem 27: 2220-2227 (2019)


Article DOI: 10.1016/j.bmc.2019.04.029
BindingDB Entry DOI: 10.7270/Q2R49V2G
More data for this
Ligand-Target Pair