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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'G-protein coupled bile acid receptor 1' and Ligand = 'BDBM50003559'   
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
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/an/a 1n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003559
PNG
(CHEMBL3234570)
Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r|
Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1
PDB

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UniProtKB/SwissProt

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.5n/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay


J Med Chem 57: 3263-82 (2014)


Article DOI: 10.1021/jm401731q
BindingDB Entry DOI: 10.7270/Q2H41SZ3
More data for this
Ligand-Target Pair