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Compile Data Set for Download or QSAR

Found 157 hits Enz. Inhib. hit(s) with Target = 'G-protein coupled bile acid receptor 1' AND taxid = 10090   
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


(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


(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


(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


(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)
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)
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)
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


(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


(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


(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


(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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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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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)
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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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)
BDBM50327544
PNG
(3-((4-bromophenethylamino)methyl)-2-(thiophen-3-yl...)
Show SMILES Oc1cc2cc(CNCCc3ccc(Br)cc3)c(nc2cc1O)-c1ccsc1
Show InChI InChI=1S/C22H19BrN2O2S/c23-18-3-1-14(2-4-18)5-7-24-12-17-9-16-10-20(26)21(27)11-19(16)25-22(17)15-6-8-28-13-15/h1-4,6,8-11,13,24,26-27H,5,7,12H2
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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)
BDBM50327517
PNG
(CHEMBL1258081 | N-benzyl-1-(7-methoxy-2-(thiophen-...)
Show SMILES COc1ccc2cc(CNCc3ccccc3)c(nc2c1)-c1ccsc1
Show InChI InChI=1S/C22H20N2OS/c1-25-20-8-7-17-11-19(14-23-13-16-5-3-2-4-6-16)22(24-21(17)12-20)18-9-10-26-15-18/h2-12,15,23H,13-14H2,1H3
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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)
BDBM50327529
PNG
(2-(4-bromophenyl)-N-((7-methoxy-2-(pyridin-3-yloxy...)
Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(Oc3cccnc3)nc2c1
Show InChI InChI=1S/C24H22BrN3O2/c1-29-21-9-6-18-13-19(15-27-12-10-17-4-7-20(25)8-5-17)24(28-23(18)14-21)30-22-3-2-11-26-16-22/h2-9,11,13-14,16,27H,10,12,15H2,1H3
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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)
BDBM50327542
PNG
(2-(4-bromophenyl)-N-((6,7-dimethoxy-2-(thiophen-3-...)
Show SMILES COc1cc2cc(CNCCc3ccc(Br)cc3)c(nc2cc1OC)-c1ccsc1
Show InChI InChI=1S/C24H23BrN2O2S/c1-28-22-12-18-11-19(14-26-9-7-16-3-5-20(25)6-4-16)24(17-8-10-30-15-17)27-21(18)13-23(22)29-2/h3-6,8,10-13,15,26H,7,9,14H2,1-2H3
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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)
BDBM50327543
PNG
(3-((4-bromophenethylamino)methyl)-6-methoxy-2-(thi...)
Show SMILES COc1cc2cc(CNCCc3ccc(Br)cc3)c(nc2cc1O)-c1ccsc1
Show InChI InChI=1S/C23H21BrN2O2S/c1-28-22-11-17-10-18(13-25-8-6-15-2-4-19(24)5-3-15)23(16-7-9-29-14-16)26-20(17)12-21(22)27/h2-5,7,9-12,14,25,27H,6,8,13H2,1H3
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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)
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 1.30E+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)
BDBM50399947
PNG
(CHEMBL2181236)
Show SMILES CCCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C23H21Cl2N3O2/c1-2-11-27-12-13-28(20-6-4-3-5-19(20)27)23(29)17-15-26-10-9-21(17)30-22-14-16(24)7-8-18(22)25/h3-10,14-15H,2,11-13H2,1H3
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n/an/an/an/a 76n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399949
PNG
(CHEMBL2181238)
Show SMILES Clc1ccc(Cl)c(Oc2ccncc2C(=O)N2CCN(CC=C)c3ccccc23)c1
Show InChI InChI=1S/C23H19Cl2N3O2/c1-2-11-27-12-13-28(20-6-4-3-5-19(20)27)23(29)17-15-26-10-9-21(17)30-22-14-16(24)7-8-18(22)25/h2-10,14-15H,1,11-13H2
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n/an/an/an/a 66n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399952
PNG
(CHEMBL2181222)
Show SMILES Clc1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C23H20ClN3O2/c24-16-4-3-5-18(14-16)29-22-10-11-25-15-19(22)23(28)27-13-12-26(17-8-9-17)20-6-1-2-7-21(20)27/h1-7,10-11,14-15,17H,8-9,12-13H2
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n/an/an/an/a 31n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399953
PNG
(CHEMBL2181240)
Show SMILES Clc1ccc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CCC3)c3ccccc23)c1
Show InChI InChI=1S/C24H21Cl2N3O2/c25-16-8-9-19(26)23(14-16)31-22-10-11-27-15-18(22)24(30)29-13-12-28(17-4-3-5-17)20-6-1-2-7-21(20)29/h1-2,6-11,14-15,17H,3-5,12-13H2
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n/an/an/an/a 31n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399954
PNG
(CHEMBL2181221)
Show SMILES Clc1ccccc1Oc1ccncc1C(=O)N1CCN(C2CC2)c2ccccc12
Show InChI InChI=1S/C23H20ClN3O2/c24-18-5-1-4-8-22(18)29-21-11-12-25-15-17(21)23(28)27-14-13-26(16-9-10-16)19-6-2-3-7-20(19)27/h1-8,11-12,15-16H,9-10,13-14H2
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n/an/an/an/a 30n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399955
PNG
(CHEMBL2181256)
Show SMILES Clc1ccc(Cl)c(Oc2ncncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C22H18Cl2N4O2/c23-14-5-8-17(24)20(11-14)30-21-16(12-25-13-26-21)22(29)28-10-9-27(15-6-7-15)18-3-1-2-4-19(18)28/h1-5,8,11-13,15H,6-7,9-10H2
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n/an/an/an/a 30n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399958
PNG
(CHEMBL2181223)
Show SMILES COc1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C24H23N3O3/c1-29-18-5-4-6-19(15-18)30-23-11-12-25-16-20(23)24(28)27-14-13-26(17-9-10-17)21-7-2-3-8-22(21)27/h2-8,11-12,15-17H,9-10,13-14H2,1H3
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n/an/an/an/a 26n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399959
PNG
(CHEMBL2181235)
Show SMILES CCN1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C22H19Cl2N3O2/c1-2-26-11-12-27(19-6-4-3-5-18(19)26)22(28)16-14-25-10-9-20(16)29-21-13-15(23)7-8-17(21)24/h3-10,13-14H,2,11-12H2,1H3
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n/an/an/an/a 24n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399962
PNG
(CHEMBL2181239)
Show SMILES Clc1ccc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C23H19Cl2N3O2/c24-15-5-8-18(25)22(13-15)30-21-9-10-26-14-17(21)23(29)28-12-11-27(16-6-7-16)19-3-1-2-4-20(19)28/h1-5,8-10,13-14,16H,6-7,11-12H2
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n/an/an/an/a 18n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399963
PNG
(CHEMBL2181225)
Show SMILES Cc1ccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1
Show InChI InChI=1S/C24H23N3O2/c1-17-6-10-19(11-7-17)29-23-12-13-25-16-20(23)24(28)27-15-14-26(18-8-9-18)21-4-2-3-5-22(21)27/h2-7,10-13,16,18H,8-9,14-15H2,1H3
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n/an/an/an/a 15n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399966
PNG
(CHEMBL2181226)
Show SMILES Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C25H25N3O2/c1-17-7-8-18(2)24(15-17)30-23-11-12-26-16-20(23)25(29)28-14-13-27(19-9-10-19)21-5-3-4-6-22(21)28/h3-8,11-12,15-16,19H,9-10,13-14H2,1-2H3
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n/an/an/an/a 6.20n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399967
PNG
(CHEMBL2181230)
Show SMILES CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C25H23Cl2N3O2/c1-2-16-13-20(27)24(14-19(16)26)32-23-9-10-28-15-18(23)25(31)30-12-11-29(17-7-8-17)21-5-3-4-6-22(21)30/h3-6,9-10,13-15,17H,2,7-8,11-12H2,1H3
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n/an/an/an/a 2.30n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399968
PNG
(CHEMBL2181228)
Show SMILES Cc1cc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1C
Show InChI InChI=1S/C26H27N3O2/c1-17-14-19(3)25(15-18(17)2)31-24-10-11-27-16-21(24)26(30)29-13-12-28(20-8-9-20)22-6-4-5-7-23(22)29/h4-7,10-11,14-16,20H,8-9,12-13H2,1-3H3
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n/an/an/an/a 2.10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399969
PNG
(CHEMBL2181227)
Show SMILES Clc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C23H18Cl3N3O2/c24-16-11-18(26)22(12-17(16)25)31-21-7-8-27-13-15(21)23(30)29-10-9-28(14-5-6-14)19-3-1-2-4-20(19)29/h1-4,7-8,11-14H,5-6,9-10H2
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n/an/an/an/a 2n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50399970
PNG
(CHEMBL2181229)
Show SMILES Cc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C24H21Cl2N3O2/c1-15-12-19(26)23(13-18(15)25)31-22-8-9-27-14-17(22)24(30)29-11-10-28(16-6-7-16)20-4-2-3-5-21(20)29/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3
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n/an/an/an/a 0.980n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


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


(Mus musculus)
BDBM50428095
PNG
(CHEMBL2331646)
Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)C
Show InChI InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)
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n/an/an/an/a 5.62E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at mouse TGR5 expressed in deoxycycline-induced CHO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF c...


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


(Mus musculus)
BDBM50441384
PNG
(CHEMBL2435932)
Show SMILES Fc1ccccc1-c1ccncc1CN(C(=O)c1ccccc1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H17F7N2O3S/c28-24-9-5-4-8-23(24)22-10-11-35-15-18(22)16-36(25(37)17-6-2-1-3-7-17)40(38,39)21-13-19(26(29,30)31)12-20(14-21)27(32,33)34/h1-15H,16H2
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n/an/an/an/a 850n/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


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


(Mus musculus)
BDBM50441385
PNG
(CHEMBL2435928)
Show SMILES Fc1cccc(F)c1-c1ccncc1CNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H12F8N2O2S/c21-16-2-1-3-17(22)18(16)15-4-5-29-9-11(15)10-30-33(31,32)14-7-12(19(23,24)25)6-13(8-14)20(26,27)28/h1-9,30H,10H2
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n/an/an/an/a 550n/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


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


(Mus musculus)
BDBM50441386
PNG
(CHEMBL2435927)
Show SMILES Fc1ccccc1-c1ccncc1CNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H13F7N2O2S/c21-18-4-2-1-3-17(18)16-5-6-28-10-12(16)11-29-32(30,31)15-8-13(19(22,23)24)7-14(9-15)20(25,26)27/h1-10,29H,11H2
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n/an/an/an/a 820n/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


Citation and Details
More data for this
Ligand-Target Pair
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