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PubMed code 23148522

Compile data set for download or QSAR
Found 55 hits of Enzyme Inhibition Constant Data   
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))		BDBM50399932
PNG
(CHEMBL2181245)
Show SMILES Cc1ccccc1NC(=O)c1cncnc1Oc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C18H13Cl2N3O2/c1-11-4-2-3-5-15(11)23-17(24)13-9-21-10-22-18(13)25-16-8-12(19)6-7-14(16)20/h2-10H,1H3,(H,23,24)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 0.720n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399937
PNG
(CHEMBL2181241)
Show SMILES CN(C)c1ccccc1N(C)C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C20H18Cl2N4O2/c1-25(2)16-6-4-5-7-17(16)26(3)20(27)14-11-23-12-24-19(14)28-18-10-13(21)8-9-15(18)22/h4-12H,1-3H3
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n/an/an/an/a 3.71E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399940
PNG
(CHEMBL2181257)
Show SMILES CCCCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C23H22Cl2N4O2/c1-2-3-10-28-11-12-29(20-7-5-4-6-19(20)28)23(30)17-14-26-15-27-22(17)31-21-13-16(24)8-9-18(21)25/h4-9,13-15H,2-3,10-12H2,1H3
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n/an/an/an/a 590n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399948
PNG
(CHEMBL2181237)
Show SMILES CC(C)N1CCN(C(=O)c2cnccc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C23H21Cl2N3O2/c1-15(2)27-11-12-28(20-6-4-3-5-19(20)27)23(29)17-14-26-10-9-21(17)30-22-13-16(24)7-8-18(22)25/h3-10,13-15H,11-12H2,1-2H3
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n/an/an/an/a 69n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399957
PNG
(CHEMBL2181253)
Show SMILES CCCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C22H20Cl2N4O2/c1-2-9-27-10-11-28(19-6-4-3-5-18(19)27)22(29)16-13-25-14-26-21(16)30-20-12-15(23)7-8-17(20)24/h3-8,12-14H,2,9-11H2,1H3
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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 human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399961
PNG
(CHEMBL2181252)
Show SMILES CCN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C21H18Cl2N4O2/c1-2-26-9-10-27(18-6-4-3-5-17(18)26)21(28)15-12-24-13-25-20(15)29-19-11-14(22)7-8-16(19)23/h3-8,11-13H,2,9-10H2,1H3
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n/an/an/an/a 20n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399964
PNG
(CHEMBL2181224)
Show SMILES COc1ccc(OC)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c1
Show InChI InChI=1S/C25H25N3O4/c1-30-18-9-10-23(31-2)24(15-18)32-22-11-12-26-16-19(22)25(29)28-14-13-27(17-7-8-17)20-5-3-4-6-21(20)28/h3-6,9-12,15-17H,7-8,13-14H2,1-2H3
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n/an/an/an/a 12n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 12n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 2.80n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399933
PNG
(CHEMBL2181249)
Show SMILES Clc1ccc(Cl)c(Oc2cccnc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C21H16Cl2N2O2/c22-15-9-10-16(23)19(13-15)27-18-8-3-11-24-20(18)21(26)25-12-4-6-14-5-1-2-7-17(14)25/h1-3,5,7-11,13H,4,6,12H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399945
PNG
(CHEMBL2181251)
Show SMILES Clc1ccc(Cl)c(Oc2ncncc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C20H15Cl2N3O2/c21-14-7-8-16(22)18(10-14)27-19-15(11-23-12-24-19)20(26)25-9-3-5-13-4-1-2-6-17(13)25/h1-2,4,6-8,10-12H,3,5,9H2
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n/an/an/an/a 155n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399951
PNG
(CHEMBL2181220)
Show SMILES O=C(N1CCN(C2CC2)c2ccccc12)c1cnccc1Oc1ccccc1
Show InChI InChI=1S/C23H21N3O2/c27-23(19-16-24-13-12-22(19)28-18-6-2-1-3-7-18)26-15-14-25(17-10-11-17)20-8-4-5-9-21(20)26/h1-9,12-13,16-17H,10-11,14-15H2
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n/an/an/an/a 47n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399960
PNG
(CHEMBL2181231)
Show SMILES Clc1ccc(Cl)c(Oc2ncncc2C(=O)N2CCN(C3CCC3)c3ccccc23)c1
Show InChI InChI=1S/C23H20Cl2N4O2/c24-15-8-9-18(25)21(12-15)31-22-17(13-26-14-27-22)23(30)29-11-10-28(16-4-3-5-16)19-6-1-2-7-20(19)29/h1-2,6-9,12-14,16H,3-5,10-11H2
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n/an/an/an/a 23n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 2.90n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 0.720n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399971
PNG
(CHEMBL2181247)
Show SMILES Fc1ccccc1-c1ccnc2OCC(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc12
Show InChI InChI=1S/C23H15F7N2O2/c24-19-4-2-1-3-17(19)16-5-6-31-21-18(16)11-32(20(33)12-34-21)10-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h1-9H,10-12H2
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n/an/an/an/a 0.230n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399934
PNG
(CHEMBL2181248)
Show SMILES Clc1ccc(Cl)c(Oc2nccnc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C20H15Cl2N3O2/c21-14-7-8-15(22)17(12-14)27-19-18(23-9-10-24-19)20(26)25-11-3-5-13-4-1-2-6-16(13)25/h1-2,4,6-10,12H,3,5,11H2
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n/an/an/an/a 5.42E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399936
PNG
(CHEMBL2181250)
Show SMILES Clc1ccc(Cl)c(Oc2cncnc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C20H15Cl2N3O2/c21-14-7-8-15(22)17(10-14)27-18-11-23-12-24-19(18)20(26)25-9-3-5-13-4-1-2-6-16(13)25/h1-2,4,6-8,10-12H,3,5,9H2
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n/an/an/an/a 3.87E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399941
PNG
(CHEMBL2181242)
Show SMILES CN(C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl)c1ccccc1C
Show InChI InChI=1S/C19H15Cl2N3O2/c1-12-5-3-4-6-16(12)24(2)19(25)14-10-22-11-23-18(14)26-17-9-13(20)7-8-15(17)21/h3-11H,1-2H3
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n/an/an/an/a 535n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 27n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 1.5n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399938
PNG
(CHEMBL2181243)
Show SMILES CN(C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl)c1ccccc1
Show InChI InChI=1S/C18H13Cl2N3O2/c1-23(13-5-3-2-4-6-13)18(24)14-10-21-11-22-17(14)25-16-9-12(19)7-8-15(16)20/h2-11H,1H3
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n/an/an/an/a 3.15E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 12n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 7.10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 0.310n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399943
PNG
(CHEMBL2181232)
Show SMILES Clc1ccc(Cl)c(Oc2ncncc2C(=O)N2CCSc3ccccc23)c1
Show InChI InChI=1S/C19H13Cl2N3O2S/c20-12-5-6-14(21)16(9-12)26-18-13(10-22-11-23-18)19(25)24-7-8-27-17-4-2-1-3-15(17)24/h1-6,9-11H,7-8H2
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n/an/an/an/a 164n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399946
PNG
(CHEMBL2181234)
Show SMILES Clc1ccc(Cl)c(Oc2ccncc2C(=O)N2CCOc3ccccc23)c1
Show InChI InChI=1S/C20H14Cl2N2O3/c21-13-5-6-15(22)19(11-13)27-17-7-8-23-12-14(17)20(25)24-9-10-26-18-4-2-1-3-16(18)24/h1-8,11-12H,9-10H2
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n/an/an/an/a 127n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 3.10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 0.460n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399942
PNG
(CHEMBL2181219)
Show SMILES CN(C(=O)c1cnccc1Oc1cc(Cl)ccc1Cl)c1ccccc1Cl
Show InChI InChI=1S/C19H13Cl3N2O2/c1-24(16-5-3-2-4-14(16)21)19(25)13-11-23-9-8-17(13)26-18-10-12(20)6-7-15(18)22/h2-11H,1H3
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n/an/an/an/a 451n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399965
PNG
(CHEMBL2181246)
Show SMILES Clc1ccc(Cl)c(Oc2ncccc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2
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n/an/an/an/a 10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399944
PNG
(CHEMBL2181244)
Show SMILES COc1ccccc1N(C)C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H15Cl2N3O3/c1-24(15-5-3-4-6-16(15)26-2)19(25)13-10-22-11-23-18(13)27-17-9-12(20)7-8-14(17)21/h3-11H,1-2H3
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n/an/an/an/a 160n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399956
PNG
(CHEMBL2181255)
Show SMILES Clc1ccc(Cl)c(Oc2ncncc2C(=O)N2CCN(CC=C)c3ccccc23)c1
Show InChI InChI=1S/C22H18Cl2N4O2/c1-2-9-27-10-11-28(19-6-4-3-5-18(19)27)22(29)16-13-25-14-26-21(16)30-20-12-15(23)7-8-17(20)24/h2-8,12-14H,1,9-11H2
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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 human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 0.600n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399939
PNG
(CHEMBL2181254)
Show SMILES CC(C)N1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc12
Show InChI InChI=1S/C22H20Cl2N4O2/c1-14(2)27-9-10-28(19-6-4-3-5-18(19)27)22(29)16-12-25-13-26-21(16)30-20-11-15(23)7-8-17(20)24/h3-8,11-14H,9-10H2,1-2H3
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n/an/an/an/a 710n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399950
PNG
(CHEMBL2181233)
Show SMILES Clc1ccc(Cl)c(Oc2ccncc2C(=O)N2CCCc3ccccc23)c1
Show InChI InChI=1S/C21H16Cl2N2O2/c22-15-7-8-17(23)20(12-15)27-19-9-10-24-13-16(19)21(26)25-11-3-5-14-4-1-2-6-18(14)25/h1-2,4,6-10,12-13H,3,5,11H2
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n/an/an/an/a 49n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 7.90n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		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 6.20n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50399935
PNG
(CHEMBL2181218)
Show SMILES CCN(C(=O)c1cncnc1Oc1cc(Cl)ccc1Cl)c1ccccc1C
Show InChI InChI=1S/C20H17Cl2N3O2/c1-3-25(17-7-5-4-6-13(17)2)20(26)15-11-23-12-24-19(15)27-18-10-14(21)8-9-16(18)22/h4-12H,3H2,1-2H3
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n/an/an/an/a 4.89E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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

J Med Chem 55: 10475-89 (2012)


Article DOI: 10.1021/jm301071h
BindingDB Entry DOI: 10.7270/Q2H70H0W
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%