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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 = 'BDBM50510480'   
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))
BDBM50510480
PNG
(CHEMBL4455235)
Show SMILES Cc1ccc2nc([C@H](Cc3ccc(Cl)cc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r|
Show InChI InChI=1S/C32H27ClN4O3/c1-21-8-17-27-28(18-21)35(2)31(34-27)29(19-22-9-11-23(33)12-10-22)37-30(38)20-36(32(37)39)24-13-15-26(16-14-24)40-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3/t29-/m0/s1
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MMDB

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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a<2.00E+4n/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))
BDBM50510480
PNG
(CHEMBL4455235)
Show SMILES Cc1ccc2nc([C@H](Cc3ccc(Cl)cc3)N3C(=O)CN(C3=O)c3ccc(Oc4ccccc4)cc3)n(C)c2c1 |r|
Show InChI InChI=1S/C32H27ClN4O3/c1-21-8-17-27-28(18-21)35(2)31(34-27)29(19-22-9-11-23(33)12-10-22)37-30(38)20-36(32(37)39)24-13-15-26(16-14-24)40-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3/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