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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'G-protein coupled bile acid receptor 1' and Ligand = 'BDBM50399971'   
Target
(Institution)
LigandTarget
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
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399971
PNG
(CHEMBL2181247)
Show SMILES Fc1ccccc1-c1ccnc2OCC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc12
Show InChI InChI=1S/C23H15F7N2O2/c24-19-4-2-1-3-17(19)16-5-6-31-21-18(16)11-32(20(33)12-34-21)10-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h1-9H,10-12H2
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KEGG

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PubMed
n/an/an/an/a 0.230n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay


J Med Chem 55: 10475-89 (2012)

More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50399971
PNG
(CHEMBL2181247)
Show SMILES Fc1ccccc1-c1ccnc2OCC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc12
Show InChI InChI=1S/C23H15F7N2O2/c24-19-4-2-1-3-17(19)16-5-6-31-21-18(16)11-32(20(33)12-34-21)10-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h1-9H,10-12H2
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/an/a 19n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay


Eur J Med Chem 69: 55-68 (2013)

More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50399971
PNG
(CHEMBL2181247)
Show SMILES Fc1ccccc1-c1ccnc2OCC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc12
Show InChI InChI=1S/C23H15F7N2O2/c24-19-4-2-1-3-17(19)16-5-6-31-21-18(16)11-32(20(33)12-34-21)10-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h1-9H,10-12H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/an/an/a 130n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay


Eur J Med Chem 69: 55-68 (2013)

More data for this
Ligand-Target Pair