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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
(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))
BDBM50327527
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(pyridin-4-yl)qu...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccncc1
Show InChI InChI=1S/C24H22BrN3O/c1-29-22-7-4-19-14-20(16-27-11-8-17-2-5-21(25)6-3-17)24(28-23(19)15-22)18-9-12-26-13-10-18/h2-7,9-10,12-15,27H,8,11,16H2,1H3
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n/an/a 44n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327528
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(pyridin-3-yl)qu...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C24H22BrN3O/c1-29-22-9-6-18-13-20(16-27-12-10-17-4-7-21(25)8-5-17)24(28-23(18)14-22)19-3-2-11-26-15-19/h2-9,11,13-15,27H,10,12,16H2,1H3
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n/an/a 65n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327516
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(thiophen-3-yl)q...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 65n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327540
PNG
(3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl...)
Show SMILES Oc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
Show InChI InChI=1S/C22H19BrN2OS/c23-19-3-1-15(2-4-19)7-9-24-13-18-11-17-12-20(26)5-6-21(17)25-22(18)16-8-10-27-14-16/h1-6,8,10-12,14,24,26H,7,9,13H2
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n/an/a 82n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50003407
PNG
(CHEMBL3234568)
Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation...


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


(Homo sapiens (human))
BDBM50327521
PNG
(2-(4-chlorophenyl)-N-((7-methoxy-2-(thiophen-3-yl)...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Cl)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21ClN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 97n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Citation and Details
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/a 140n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50003573
PNG
(CHEMBL3234871)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1
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n/an/a 215n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation...


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


(Mus musculus)
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/a 250n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM19190
PNG
((1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-...)
Show SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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n/an/a 251n/an/an/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 in human whole blood assessed as inhibition of LPS-induced TNF-alpha release


ACS Med Chem Lett 7: 51-5 (2016)

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


(Mus musculus)
BDBM50327538
PNG
(3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl...)
Show SMILES Oc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C22H19BrN2OS/c23-19-4-1-15(2-5-19)7-9-24-13-18-11-16-3-6-20(26)12-21(16)25-22(18)17-8-10-27-14-17/h1-6,8,10-12,14,24,26H,7,9,13H2
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n/an/a 280n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327541
PNG
(3-((4-bromophenethylamino)methyl)-7-methoxy-2-(thi...)
Show SMILES COc1cc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2cc1O
Show InChI InChI=1S/C23H21BrN2O2S/c1-28-22-12-20-17(11-21(22)27)10-18(23(26-20)16-7-9-29-14-16)13-25-8-6-15-2-4-19(24)5-3-15/h2-5,7,9-12,14,25,27H,6,8,13H2,1H3
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n/an/a 320n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327541
PNG
(3-((4-bromophenethylamino)methyl)-7-methoxy-2-(thi...)
Show SMILES COc1cc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2cc1O
Show InChI InChI=1S/C23H21BrN2O2S/c1-28-22-12-20-17(11-21(22)27)10-18(23(26-20)16-7-9-29-14-16)13-25-8-6-15-2-4-19(24)5-3-15/h2-5,7,9-12,14,25,27H,6,8,13H2,1H3
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n/an/a 430n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327526
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-phenylquinolin-3...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccccc1
Show InChI InChI=1S/C25H23BrN2O/c1-29-23-12-9-20-15-21(17-27-14-13-18-7-10-22(26)11-8-18)25(28-24(20)16-23)19-5-3-2-4-6-19/h2-12,15-16,27H,13-14,17H2,1H3
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n/an/a 490n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327525
PNG
(2-(4-bromophenyl)-N-((2-(furan-2-yl)-7-methoxyquin...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C23H21BrN2O2/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327523
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(thiophen-2-yl)q...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C23H21BrN2OS/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3
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n/an/a 580n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327520
PNG
(CHEMBL1258310 | N-(4-chlorobenzyl)-1-(7-methoxy-2-...)
Show SMILES COc1ccc2cc(CNCc3ccc(Cl)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C22H19ClN2OS/c1-26-20-7-4-16-10-18(13-24-12-15-2-5-19(23)6-3-15)22(25-21(16)11-20)17-8-9-27-14-17/h2-11,14,24H,12-13H2,1H3
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n/an/a 580n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327524
PNG
(2-(4-bromophenyl)-N-((2-(furan-3-yl)-7-methoxyquin...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C23H21BrN2O2/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 710n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327518
PNG
(1-(7-methoxy-2-(thiophen-3-yl)quinolin-3-yl)-N-(4-...)
Show SMILES COc1ccc2cc(CNCc3ccc(C)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H22N2OS/c1-16-3-5-17(6-4-16)13-24-14-20-11-18-7-8-21(26-2)12-22(18)25-23(20)19-9-10-27-15-19/h3-12,15,24H,13-14H2,1-2H3
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n/an/a 880n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327519
PNG
(1-(7-methoxy-2-(thiophen-3-yl)quinolin-3-yl)-N-(4-...)
Show SMILES COc1ccc(CNCc2cc3ccc(OC)cc3nc2-c2ccsc2)cc1
Show InChI InChI=1S/C23H22N2O2S/c1-26-20-6-3-16(4-7-20)13-24-14-19-11-17-5-8-21(27-2)12-22(17)25-23(19)18-9-10-28-15-18/h3-12,15,24H,13-14H2,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327540
PNG
(3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl...)
Show SMILES Oc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
Show InChI InChI=1S/C22H19BrN2OS/c23-19-3-1-15(2-4-19)7-9-24-13-18-11-17-12-20(26)5-6-21(17)25-22(18)16-8-10-27-14-16/h1-6,8,10-12,14,24,26H,7,9,13H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327531
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(oxazol-2-yl)qui...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ncco1
Show InChI InChI=1S/C22H20BrN3O2/c1-27-19-7-4-16-12-17(14-24-9-8-15-2-5-18(23)6-3-15)21(26-20(16)13-19)22-25-10-11-28-22/h2-7,10-13,24H,8-9,14H2,1H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327522
PNG
(2-(3-bromophenyl)-N-((7-methoxy-2-(thiophen-3-yl)q...)
Show SMILES COc1ccc2cc(CNCCc3cccc(Br)c3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21BrN2OS/c1-27-21-6-5-17-12-19(14-25-9-7-16-3-2-4-20(24)11-16)23(26-22(17)13-21)18-8-10-28-15-18/h2-6,8,10-13,15,25H,7,9,14H2,1H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327516
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(thiophen-3-yl)q...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327527
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(pyridin-4-yl)qu...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccncc1
Show InChI InChI=1S/C24H22BrN3O/c1-29-22-7-4-19-14-20(16-27-11-8-17-2-5-21(25)6-3-17)24(28-23(19)15-22)18-9-12-26-13-10-18/h2-7,9-10,12-15,27H,8,11,16H2,1H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327521
PNG
(2-(4-chlorophenyl)-N-((7-methoxy-2-(thiophen-3-yl)...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Cl)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21ClN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327518
PNG
(1-(7-methoxy-2-(thiophen-3-yl)quinolin-3-yl)-N-(4-...)
Show SMILES COc1ccc2cc(CNCc3ccc(C)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H22N2OS/c1-16-3-5-17(6-4-16)13-24-14-20-11-18-7-8-21(26-2)12-22(18)25-23(20)19-9-10-27-15-19/h3-12,15,24H,13-14H2,1-2H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327525
PNG
(2-(4-bromophenyl)-N-((2-(furan-2-yl)-7-methoxyquin...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C23H21BrN2O2/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327520
PNG
(CHEMBL1258310 | N-(4-chlorobenzyl)-1-(7-methoxy-2-...)
Show SMILES COc1ccc2cc(CNCc3ccc(Cl)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C22H19ClN2OS/c1-26-20-7-4-16-10-18(13-24-12-15-2-5-19(23)6-3-15)22(25-21(16)11-20)17-8-9-27-14-17/h2-11,14,24H,12-13H2,1H3
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n/an/a 4.30E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327534
PNG
(2-(4-bromophenyl)-N-((7-ethoxy-2-(thiophen-3-yl)qu...)
Show SMILES CCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C24H23BrN2OS/c1-2-28-22-8-5-18-13-20(15-26-11-9-17-3-6-21(25)7-4-17)24(27-23(18)14-22)19-10-12-29-16-19/h3-8,10,12-14,16,26H,2,9,11,15H2,1H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327523
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(thiophen-2-yl)q...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C23H21BrN2OS/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327528
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(pyridin-3-yl)qu...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C24H22BrN3O/c1-29-22-9-6-18-13-20(16-27-12-10-17-4-7-21(25)8-5-17)24(28-23(18)14-22)19-3-2-11-26-15-19/h2-9,11,13-15,27H,10,12,16H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327530
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(thiazol-2-yl)qu...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1nccs1
Show InChI InChI=1S/C22H20BrN3OS/c1-27-19-7-4-16-12-17(14-24-9-8-15-2-5-18(23)6-3-15)21(26-20(16)13-19)22-25-10-11-28-22/h2-7,10-13,24H,8-9,14H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327532
PNG
(2-(4-bromophenyl)-N-((7-methyl-2-(thiophen-3-yl)qu...)
Show SMILES Cc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21BrN2S/c1-16-2-5-18-13-20(14-25-10-8-17-3-6-21(24)7-4-17)23(26-22(18)12-16)19-9-11-27-15-19/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327538
PNG
(3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl...)
Show SMILES Oc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C22H19BrN2OS/c23-19-4-1-15(2-5-19)7-9-24-13-18-11-16-3-6-20(26)12-21(16)25-22(18)17-8-10-27-14-17/h1-6,8,10-12,14,24,26H,7,9,13H2
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n/an/a 5.10E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
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/a 5.30E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327537
PNG
(2-(4-bromophenyl)-N-((2-(thiophen-3-yl)quinolin-3-...)
Show SMILES Brc1ccc(CCNCc2cc3ccccc3nc2-c2ccsc2)cc1
Show InChI InChI=1S/C22H19BrN2S/c23-20-7-5-16(6-8-20)9-11-24-14-19-13-17-3-1-2-4-21(17)25-22(19)18-10-12-26-15-18/h1-8,10,12-13,15,24H,9,11,14H2
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n/an/a 5.50E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Citation and Details
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/a 6.00E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327524
PNG
(2-(4-bromophenyl)-N-((2-(furan-3-yl)-7-methoxyquin...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccoc1
Show InChI InChI=1S/C23H21BrN2O2/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a 6.10E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Homo sapiens (human))
BDBM50327533
PNG
(2-(4-bromophenyl)-N-((7-chloro-2-(thiophen-3-yl)qu...)
Show SMILES Clc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C22H18BrClN2S/c23-19-4-1-15(2-5-19)7-9-25-13-18-11-16-3-6-20(24)12-21(16)26-22(18)17-8-10-27-14-17/h1-6,8,10-12,14,25H,7,9,13H2
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n/an/a 6.90E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327526
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-phenylquinolin-3...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccccc1
Show InChI InChI=1S/C25H23BrN2O/c1-29-23-12-9-20-15-21(17-27-14-13-18-7-10-22(26)11-8-18)25(28-24(20)16-23)19-5-3-2-4-6-19/h2-12,15-16,27H,13-14,17H2,1H3
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n/an/a 8.10E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327519
PNG
(1-(7-methoxy-2-(thiophen-3-yl)quinolin-3-yl)-N-(4-...)
Show SMILES COc1ccc(CNCc2cc3ccc(OC)cc3nc2-c2ccsc2)cc1
Show InChI InChI=1S/C23H22N2O2S/c1-26-20-6-3-16(4-7-20)13-24-14-19-11-17-5-8-21(27-2)12-22(17)25-23(19)18-9-10-28-15-18/h3-12,15,24H,13-14H2,1-2H3
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n/an/a 8.50E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327534
PNG
(2-(4-bromophenyl)-N-((7-ethoxy-2-(thiophen-3-yl)qu...)
Show SMILES CCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C24H23BrN2OS/c1-2-28-22-8-5-18-13-20(15-26-11-9-17-3-6-21(25)7-4-17)24(27-23(18)14-22)19-10-12-29-16-19/h3-8,10,12-14,16,26H,2,9,11,15H2,1H3
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n/an/a 9.40E+3n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327539
PNG
(2-(4-bromophenyl)-N-((6-methoxy-2-(thiophen-3-yl)q...)
Show SMILES COc1ccc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2c1
Show InChI InChI=1S/C23H21BrN2OS/c1-27-21-6-7-22-18(13-21)12-19(23(26-22)17-9-11-28-15-17)14-25-10-8-16-2-4-20(24)5-3-16/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327537
PNG
(2-(4-bromophenyl)-N-((2-(thiophen-3-yl)quinolin-3-...)
Show SMILES Brc1ccc(CCNCc2cc3ccccc3nc2-c2ccsc2)cc1
Show InChI InChI=1S/C22H19BrN2S/c23-20-7-5-16(6-8-20)9-11-24-14-19-13-17-3-1-2-4-21(17)25-22(19)18-10-12-26-15-18/h1-8,10,12-13,15,24H,9,11,14H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327536
PNG
(3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl...)
Show SMILES OC(=O)c1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H19BrN2O2S/c24-20-5-1-15(2-6-20)7-9-25-13-19-11-16-3-4-17(23(27)28)12-21(16)26-22(19)18-8-10-29-14-18/h1-6,8,10-12,14,25H,7,9,13H2,(H,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327535
PNG
(2-(4-bromophenyl)-N-((2-(thiophen-3-yl)-7-(trifluo...)
Show SMILES FC(F)(F)Oc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H18BrF3N2OS/c24-19-4-1-15(2-5-19)7-9-28-13-18-11-16-3-6-20(30-23(25,26)27)12-21(16)29-22(18)17-8-10-31-14-17/h1-6,8,10-12,14,28H,7,9,13H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327533
PNG
(2-(4-bromophenyl)-N-((7-chloro-2-(thiophen-3-yl)qu...)
Show SMILES Clc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C22H18BrClN2S/c23-19-4-1-15(2-5-19)7-9-25-13-18-11-16-3-6-20(24)12-21(16)26-22(18)17-8-10-27-14-17/h1-6,8,10-12,14,25H,7,9,13H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327532
PNG
(2-(4-bromophenyl)-N-((7-methyl-2-(thiophen-3-yl)qu...)
Show SMILES Cc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C23H21BrN2S/c1-16-2-5-18-13-20(14-25-10-8-17-3-6-21(24)7-4-17)23(26-22(18)12-16)19-9-11-27-15-19/h2-7,9,11-13,15,25H,8,10,14H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


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


(Mus musculus)
BDBM50327531
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(oxazol-2-yl)qui...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ncco1
Show InChI InChI=1S/C22H20BrN3O2/c1-27-19-7-4-16-12-17(14-24-9-8-15-2-5-18(23)6-3-15)21(26-20(16)13-19)22-25-10-11-28-22/h2-7,10-13,24H,8-9,14H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level


Citation and Details
More data for this
Ligand-Target Pair
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