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Compile Data Set for Download or QSAR

Found 783 hits Enz. Inhib. hit(s) with Target = 'G-protein coupled bile acid receptor 1'   
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))
BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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PubMed
n/an/an/an/a 6.71E+3n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21675
PNG
((4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-ethy...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
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n/an/an/an/a 755n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21676
PNG
((2S,4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-di...)
Show SMILES C[C@H](C[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C25H42O4/c1-14(11-15(2)23(28)29)18-5-6-19-22-20(8-10-25(18,19)4)24(3)9-7-17(26)12-16(24)13-21(22)27/h14-22,26-27H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16+,17-,18-,19+,20+,21-,22+,24+,25-/m1/s1
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n/an/an/an/a 3.58E+3n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21677
PNG
((2R,4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-di...)
Show SMILES C[C@H](C[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C25H42O4/c1-14(11-15(2)23(28)29)18-5-6-19-22-20(8-10-25(18,19)4)24(3)9-7-17(26)12-16(24)13-21(22)27/h14-22,26-27H,5-13H2,1-4H3,(H,28,29)/t14-,15-,16+,17-,18-,19+,20+,21-,22+,24+,25-/m1/s1
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n/an/an/an/a 2.55E+4n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21682
PNG
((2R,4R)-2-methyl-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15...)
Show SMILES C[C@H](C[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14-,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
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n/an/an/an/a>5.19E+4n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21679
PNG
((2S,4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-8-e...)
Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
Show InChI InChI=1S/C27H46O4/c1-6-18-22-14-17(28)9-11-27(22,5)21-10-12-26(4)19(15(2)13-16(3)25(30)31)7-8-20(26)23(21)24(18)29/h15-24,28-29H,6-14H2,1-5H3,(H,30,31)/t15-,16+,17-,18-,19-,20+,21+,22+,23+,24-,26-,27-/m1/s1
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n/an/an/an/a 95n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21680
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,1...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
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n/an/an/an/a 1.36E+4n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21681
PNG
((2S,4R)-2-methyl-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15...)
Show SMILES C[C@H](C[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
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n/an/an/an/a 4.39E+3n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM21678
PNG
((2S,4R)-4-[(1S,2S,5R,7S,8R,9R,10S,11S,14R,15R)-5,9...)
Show SMILES C[C@H](C[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H44O4/c1-14(12-15(2)24(29)30)18-6-7-19-22-20(9-11-25(18,19)4)26(5)10-8-17(27)13-21(26)16(3)23(22)28/h14-23,27-28H,6-13H2,1-5H3,(H,29,30)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23-,25-,26-/m1/s1
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n/an/an/an/a 140n/an/a7.237



University di Perugia



Assay Description
For transient transfection assays to analyze TGR5 activity, Chinese hamster ovary (CHO) cells were transfected with hTGR5 expression plasmid, cAMP-re...


J Med Chem 50: 4265-8 (2007)


Article DOI: 10.1021/jm070633p
BindingDB Entry DOI: 10.7270/Q2JS9NQ6
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50423620
PNG
(CHEMBL1253814)
Show SMILES C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H42O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h15-22,25-27H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24-/m1/s1
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n/an/an/an/a 2.18E+3n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50334958
PNG
((R)-3-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydr...)
Show SMILES C[C@H](CC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1
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n/an/an/an/a 4.72E+4n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50423621
PNG
(CHEMBL1609669 | lago-DCA)
Show SMILES CC(CCC(O)=O)C1CCC2C3CC[C@H]4CC(O)CC[C@@]4(C)C3CC(O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16?,17?,18?,19?,20?,21?,23+,24+/m0/s1
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n/an/an/an/a 4.39E+3n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO cells by luciferase assay


J Med Chem 51: 1831-41 (2008)


Article DOI: 10.1021/jm7015864
BindingDB Entry DOI: 10.7270/Q2222VNJ
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437872
PNG
(CHEMBL2407935)
Show SMILES Cc1ccccc1[C@@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H24N2O4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)30(3,28)29)14-22(24-27)18-10-13-23(26)25(2)15-18/h4-13,15,21-22H,14H2,1-3H3/t21-,22?/m0/s1
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n/an/an/an/a 1.40E+3n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437873
PNG
(CHEMBL2407934)
Show SMILES Cc1ccccc1[C@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H24N2O4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)30(3,28)29)14-22(24-27)18-10-13-23(26)25(2)15-18/h4-13,15,21-22H,14H2,1-3H3/t21-,22?/m1/s1
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n/an/an/an/a 460n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437878
PNG
(CHEMBL2407929)
Show SMILES Cc1cc(ccn1)C(C[C@@H](c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1ccccc1C)N=O
Show InChI InChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27-28H,18H2,1-2H3,(H,32,33)/t27-,28?/m0/s1
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n/an/an/an/a 20n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPBAR1 expressed in CHO cells


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437878
PNG
(CHEMBL2407929)
Show SMILES Cc1cc(ccn1)C(C[C@@H](c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1ccccc1C)N=O
Show InChI InChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27-28H,18H2,1-2H3,(H,32,33)/t27-,28?/m0/s1
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n/an/an/an/a 57n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPBAR1 expressed in CHO cells


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437890
PNG
(CHEMBL2407936 | CHEMBL2407938)
Show SMILES CN(C)c1ccc(cc1)C(CC(N=O)c1ccncc1)c1ccccc1
Show InChI InChI=1S/C22H23N3O/c1-25(2)20-10-8-18(9-11-20)21(17-6-4-3-5-7-17)16-22(24-26)19-12-14-23-15-13-19/h3-15,21-22H,16H2,1-2H3
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n/an/an/an/a 2.90E+3n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437874
PNG
(CHEMBL2407933)
Show SMILES Cc1ccccc1[C@@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C29H26N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-16,18,26-27H,17H2,1-2H3,(H,33,34)/t26-,27?/m0/s1
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n/an/an/an/a 6.40E+3n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437875
PNG
(CHEMBL2407932)
Show SMILES Cc1ccccc1[C@H](CC(N=O)c1ccc(=O)n(C)c1)c1ccc(cc1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C29H26N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-16,18,26-27H,17H2,1-2H3,(H,33,34)/t26-,27?/m1/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437889
PNG
(CHEMBL2407944)
Show SMILES CN(C)c1ccc(cc1)C(CC(N=O)c1ccncc1)c1ccccc1C
Show InChI InChI=1S/C23H25N3O/c1-17-6-4-5-7-21(17)22(18-8-10-20(11-9-18)26(2)3)16-23(25-27)19-12-14-24-15-13-19/h4-15,22-23H,16H2,1-3H3
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n/an/an/an/a 1.04E+3n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50437878
PNG
(CHEMBL2407929)
Show SMILES Cc1cc(ccn1)C(C[C@@H](c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1ccccc1C)N=O
Show InChI InChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27-28H,18H2,1-2H3,(H,32,33)/t27-,28?/m0/s1
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n/an/an/an/a 93n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at recombinant mouse GPBAR1 expressed in CHO cells


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437879
PNG
(CHEMBL2408107)
Show SMILES Cc1cc(ccn1)C(C[C@H](c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1ccccc1C)N=O
Show InChI InChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27-28H,18H2,1-2H3,(H,32,33)/t27-,28?/m1/s1
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n/an/an/an/a 11n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPBAR1 expressed in CHO cells


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437888
PNG
(CHEMBL2407945)
Show SMILES CN(C)c1ccc(cc1)C(CC(N=O)c1ccncc1)c1cccc(C)c1
Show InChI InChI=1S/C23H25N3O/c1-17-5-4-6-20(15-17)22(18-7-9-21(10-8-18)26(2)3)16-23(25-27)19-11-13-24-14-12-19/h4-15,22-23H,16H2,1-3H3
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n/an/an/an/a 2.75E+3n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437890
PNG
(CHEMBL2407936 | CHEMBL2407938)
Show SMILES CN(C)c1ccc(cc1)C(CC(N=O)c1ccncc1)c1ccccc1
Show InChI InChI=1S/C22H23N3O/c1-25(2)20-10-8-18(9-11-20)21(17-6-4-3-5-7-17)16-22(24-26)19-12-14-23-15-13-19/h3-15,21-22H,16H2,1-2H3
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n/an/an/an/a 270n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human GPBAR1 expressed in CHO cells


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437884
PNG
(CHEMBL2407950)
Show SMILES Cc1cc(ccn1)C(CC(c1ccc(Br)cc1)c1ccccc1C)N=O
Show InChI InChI=1S/C22H21BrN2O/c1-15-5-3-4-6-20(15)21(17-7-9-19(23)10-8-17)14-22(25-26)18-11-12-24-16(2)13-18/h3-13,21-22H,14H2,1-2H3
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n/an/an/an/a 500n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437885
PNG
(CHEMBL2407949)
Show SMILES Cc1ccccc1C(CC(N=O)c1ccncc1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H19BrN2O/c1-15-4-2-3-5-19(15)20(16-6-8-18(22)9-7-16)14-21(24-25)17-10-12-23-13-11-17/h2-13,20-21H,14H2,1H3
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n/an/an/an/a 880n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437883
PNG
(CHEMBL2407951)
Show SMILES Cc1ccccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
Show InChI InChI=1S/C22H21BrN2O2/c1-15-5-3-4-6-19(15)20(16-7-10-18(23)11-8-16)13-21(24-27)17-9-12-22(26)25(2)14-17/h3-12,14,20-21H,13H2,1-2H3
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n/an/an/an/a 170n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437876
PNG
(CHEMBL2407931)
Show SMILES Cc1cc(ccn1)C(C[C@@H](c1ccc(cc1)N1CCC(CC1)C(O)=O)c1ccccc1C)N=O
Show InChI InChI=1S/C28H31N3O3/c1-19-5-3-4-6-25(19)26(18-27(30-34)23-11-14-29-20(2)17-23)21-7-9-24(10-8-21)31-15-12-22(13-16-31)28(32)33/h3-11,14,17,22,26-27H,12-13,15-16,18H2,1-2H3,(H,32,33)/t26-,27?/m0/s1
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n/an/an/an/a 750n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437878
PNG
(CHEMBL2407929)
Show SMILES Cc1cc(ccn1)C(C[C@@H](c1ccc(cc1)-c1ccc(cc1)C(O)=O)c1ccccc1C)N=O
Show InChI InChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27-28H,18H2,1-2H3,(H,32,33)/t27-,28?/m0/s1
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n/an/an/an/a 1.60E+3n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50437877
PNG
(CHEMBL2407930)
Show SMILES Cc1cc(ccn1)C(C[C@H](c1ccc(cc1)N1CCC(CC1)C(O)=O)c1ccccc1C)N=O
Show InChI InChI=1S/C28H31N3O3/c1-19-5-3-4-6-25(19)26(18-27(30-34)23-11-14-29-20(2)17-23)21-7-9-24(10-8-21)31-15-12-22(13-16-31)28(32)33/h3-11,14,17,22,26-27H,12-13,15-16,18H2,1-2H3,(H,32,33)/t26-,27?/m1/s1
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n/an/an/an/a 80n/an/an/an/a



F. Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production


Bioorg Med Chem Lett 23: 4627-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.017
BindingDB Entry DOI: 10.7270/Q2833TF1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50050950
PNG
(Betulinic acid | CHEMBL37 | Dihydrobetulinic acid)
Show SMILES CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show InChI InChI=1S/C30H50O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
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n/an/an/an/a 2.17E+3n/an/an/an/a



Universite Louis Pasteur

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay


J Med Chem 53: 178-90 (2010)


Article DOI: 10.1021/jm900872z
BindingDB Entry DOI: 10.7270/Q2RJ4KDW
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50003076
PNG
(CHEMBL3234574)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCCC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-12-14-34(15-13-33)21-16-22(32-24(31-21)25(26,27)28)35-11-3-2-4-20(35)23(36)30-10-9-18-5-7-19(17-29)8-6-18/h5-8,16,20H,2-4,9-15H2,1H3,(H,30,36)/t20-/m0/s1
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n/an/an/an/a 20n/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


(Homo sapiens (human))
BDBM50003283
PNG
(CHEMBL3234575)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m0/s1
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n/an/an/an/a 8n/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


(Homo sapiens (human))
BDBM50003286
PNG
(CHEMBL3234576)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m1/s1
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n/an/an/an/a 274n/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


(Homo sapiens (human))
BDBM50003287
PNG
(CHEMBL3234577)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1
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n/an/an/an/a 4n/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


(Homo sapiens (human))
BDBM50003289
PNG
(CHEMBL3234578)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m1/s1
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n/an/an/an/a>8.00E+3n/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


(Homo sapiens (human))
BDBM50003291
PNG
(CHEMBL3234579)
Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(nc1)C#N
Show InChI InChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1
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n/an/an/an/a 19n/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)
BDBM50003293
PNG
(CHEMBL3234546)
Show SMILES Clc1ccc(CCNC(=O)C2CCCN(C2)c2ncccn2)cc1
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)
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n/an/an/an/a 1.29E+3n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003294
PNG
(CHEMBL3234547)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ncccn2)cc1
Show InChI InChI=1S/C18H21ClN4O/c19-16-6-4-14(5-7-16)8-11-20-17(24)15-3-1-12-23(13-15)18-21-9-2-10-22-18/h2,4-7,9-10,15H,1,3,8,11-13H2,(H,20,24)/t15-/m1/s1
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n/an/an/an/a 280n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003295
PNG
(CHEMBL3234549)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H23ClN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 140n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003302
PNG
(CHEMBL3234550)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C19H24N4O/c1-15-9-11-21-19(22-15)23-13-5-8-17(14-23)18(24)20-12-10-16-6-3-2-4-7-16/h2-4,6-7,9,11,17H,5,8,10,12-14H2,1H3,(H,20,24)/t17-/m1/s1
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n/an/an/an/a 2.64E+4n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003303
PNG
(CHEMBL3234551)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(F)cc1
Show InChI InChI=1S/C19H23FN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 750n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003304
PNG
(CHEMBL3234552)
Show SMILES Cc1ccnc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Br)cc1
Show InChI InChI=1S/C19H23BrN4O/c1-14-8-10-22-19(23-14)24-12-2-3-16(13-24)18(25)21-11-9-15-4-6-17(20)7-5-15/h4-8,10,16H,2-3,9,11-13H2,1H3,(H,21,25)/t16-/m1/s1
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n/an/an/an/a 88n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003305
PNG
(CHEMBL3234553)
Show SMILES Cc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ncccn2)cc1
Show InChI InChI=1S/C19H24N4O/c1-15-5-7-16(8-6-15)9-12-20-18(24)17-4-2-13-23(14-17)19-21-10-3-11-22-19/h3,5-8,10-11,17H,2,4,9,12-14H2,1H3,(H,20,24)/t17-/m1/s1
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n/an/an/an/a 2.17E+3n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003306
PNG
(CHEMBL3234554)
Show SMILES Fc1cnc(nc1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClFN4O/c19-15-5-3-13(4-6-15)7-8-21-17(25)14-2-1-9-24(12-14)18-22-10-16(20)11-23-18/h3-6,10-11,14H,1-2,7-9,12H2,(H,21,25)/t14-/m1/s1
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n/an/an/an/a 160n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003307
PNG
(CHEMBL3234555)
Show SMILES Cc1nc(ncc1F)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClFN4O/c1-13-17(21)11-23-19(24-13)25-10-2-3-15(12-25)18(26)22-9-8-14-4-6-16(20)7-5-14/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,22,26)/t15-/m1/s1
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n/an/an/an/a 38n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003308
PNG
(CHEMBL3234556)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ccccn2)cc1
Show InChI InChI=1S/C19H22ClN3O/c20-17-8-6-15(7-9-17)10-12-22-19(24)16-4-3-13-23(14-16)18-5-1-2-11-21-18/h1-2,5-9,11,16H,3-4,10,12-14H2,(H,22,24)/t16-/m1/s1
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n/an/an/an/a 1.40E+3n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003309
PNG
(CHEMBL3234557)
Show SMILES Clc1ccc(CCNC(=O)[C@@H]2CCCN(C2)c2ccncn2)cc1
Show InChI InChI=1S/C18H21ClN4O/c19-16-5-3-14(4-6-16)7-10-21-18(24)15-2-1-11-23(12-15)17-8-9-20-13-22-17/h3-6,8-9,13,15H,1-2,7,10-12H2,(H,21,24)/t15-/m1/s1
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n/an/an/an/a 8.17E+3n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003310
PNG
(CHEMBL3234558)
Show SMILES Cc1nccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H23ClN4O/c1-14-21-11-9-18(23-14)24-12-2-3-16(13-24)19(25)22-10-8-15-4-6-17(20)7-5-15/h4-7,9,11,16H,2-3,8,10,12-13H2,1H3,(H,22,25)/t16-/m1/s1
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n/an/an/an/a 120n/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
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50003311
PNG
(CHEMBL3234559)
Show SMILES Cc1cccc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C20H24ClN3O/c1-15-4-2-6-19(23-15)24-13-3-5-17(14-24)20(25)22-12-11-16-7-9-18(21)10-8-16/h2,4,6-10,17H,3,5,11-14H2,1H3,(H,22,25)/t17-/m1/s1
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n/an/an/an/a 720n/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
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