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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'G-protein coupled bile acid receptor 1' and Ligand = 'BDBM50428101'   
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))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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PubMed
n/an/an/an/a 75n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline


Bioorg Med Chem Lett 23: 1407-11 (2013)

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


(Homo sapiens (human))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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n/an/an/an/a 2.30n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP...


Bioorg Med Chem Lett 23: 1407-11 (2013)

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


(Homo sapiens (human))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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n/an/an/an/a 2.30n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...


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


(Homo sapiens (human))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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n/an/an/an/a 110n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 in human PBMC cells assessed as increase in intracellular cAMP measured after 1 hr by human whole blood assay


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


(Homo sapiens (human))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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Article
PubMed
n/an/an/an/a 75n/an/an/an/a


TBA

Assay Description
Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...


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


(Homo sapiens (human))
BDBM50428101
PNG
(CHEMBL2331648)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)
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PubMed
n/an/an/an/a 147n/an/an/an/a


TBA

Assay Description
Agonist activity at human recombinant TGR5 expressed in NCI-H716 cells assessed as increase in intracellular cAMP measured after 1 hr


Citation and Details
More data for this
Ligand-Target Pair