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PubMed code 25710631

Compile data set for download or QSAR
Found 24 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


(Mus musculus)		BDBM50081103
PNG
(CHEMBL3421904)
Show SMILES Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C70H82Cl4N8O14/c71-55-45-65(95-63-17-19-75-47-53(63)69(85)81-25-23-79(51-11-12-51)59-5-1-3-7-61(59)81)57(73)43-49(55)9-15-67(83)77-21-27-87-29-31-89-33-35-91-37-39-93-41-42-94-40-38-92-36-34-90-32-30-88-28-22-78-68(84)16-10-50-44-58(74)66(46-56(50)72)96-64-18-20-76-48-54(64)70(86)82-26-24-80(52-13-14-52)60-6-2-4-8-62(60)82/h1-8,17-20,43-48,51-52H,9-16,21-42H2,(H,77,83)(H,78,84)
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n/an/an/an/a 1.20E+4n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081120
PNG
(CHEMBL3421896)
Show SMILES CCOC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C30H30Cl2N4O5/c1-2-40-29(38)18-34-28(37)10-7-19-15-23(32)27(16-22(19)31)41-26-11-12-33-17-21(26)30(39)36-14-13-35(20-8-9-20)24-5-3-4-6-25(24)36/h3-6,11-12,15-17,20H,2,7-10,13-14,18H2,1H3,(H,34,37)
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n/an/an/an/a 5.30E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081124
PNG
(CHEMBL3421893)
Show SMILES CCOC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C28H27Cl2N3O4/c1-2-36-27(34)10-7-18-15-22(30)26(16-21(18)29)37-25-11-12-31-17-20(25)28(35)33-14-13-32(19-8-9-19)23-5-3-4-6-24(23)33/h3-6,11-12,15-17,19H,2,7-10,13-14H2,1H3
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n/an/an/an/a 1.10E+4n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081118
PNG
(CHEMBL3421898)
Show SMILES CCOC(=O)CN(C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C31H32Cl2N4O5/c1-3-41-30(39)19-35(2)29(38)11-8-20-16-24(33)28(17-23(20)32)42-27-12-13-34-18-22(27)31(40)37-15-14-36(21-9-10-21)25-6-4-5-7-26(25)37/h4-7,12-13,16-18,21H,3,8-11,14-15,19H2,1-2H3
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n/an/an/an/a 5.00E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081114
PNG
(CHEMBL3421902)
Show SMILES Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C60H62Cl4N8O9/c61-45-35-55(80-53-17-19-65-37-43(53)59(75)71-25-23-69(41-11-12-41)49-5-1-3-7-51(49)71)47(63)33-39(45)9-15-57(73)67-21-27-77-29-31-79-32-30-78-28-22-68-58(74)16-10-40-34-48(64)56(36-46(40)62)81-54-18-20-66-38-44(54)60(76)72-26-24-70(42-13-14-42)50-6-2-4-8-52(50)72/h1-8,17-20,33-38,41-42H,9-16,21-32H2,(H,67,73)(H,68,74)
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n/an/an/an/a 3.00E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081117
PNG
(CHEMBL3421899)
Show SMILES OC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C28H26Cl2N4O5/c29-20-14-25(21(30)13-17(20)5-8-26(35)32-16-27(36)37)39-24-9-10-31-15-19(24)28(38)34-12-11-33(18-6-7-18)22-3-1-2-4-23(22)34/h1-4,9-10,13-15,18H,5-8,11-12,16H2,(H,32,35)(H,36,37)
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n/an/an/an/a 9.60E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081118
PNG
(CHEMBL3421898)
Show SMILES CCOC(=O)CN(C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C31H32Cl2N4O5/c1-3-41-30(39)19-35(2)29(38)11-8-20-16-24(33)28(17-23(20)32)42-27-12-13-34-18-22(27)31(40)37-15-14-36(21-9-10-21)25-6-4-5-7-26(25)37/h4-7,12-13,16-18,21H,3,8-11,14-15,19H2,1-2H3
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n/an/an/an/a 7.80E+3n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081121
PNG
(CHEMBL3421895)
Show SMILES OC(=O)C\C=C\c1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C27H23Cl2N3O4/c28-20-15-25(21(29)14-17(20)4-3-7-26(33)34)36-24-10-11-30-16-19(24)27(35)32-13-12-31(18-8-9-18)22-5-1-2-6-23(22)32/h1-6,10-11,14-16,18H,7-9,12-13H2,(H,33,34)/b4-3+
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n/an/an/an/a 3.78E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081122
PNG
(CHEMBL3421894)
Show SMILES OC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C26H23Cl2N3O4/c27-19-14-24(20(28)13-16(19)5-8-25(32)33)35-23-9-10-29-15-18(23)26(34)31-12-11-30(17-6-7-17)21-3-1-2-4-22(21)31/h1-4,9-10,13-15,17H,5-8,11-12H2,(H,32,33)
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n/an/an/an/a 3.50E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081120
PNG
(CHEMBL3421896)
Show SMILES CCOC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C30H30Cl2N4O5/c1-2-40-29(38)18-34-28(37)10-7-19-15-23(32)27(16-22(19)31)41-26-11-12-33-17-21(26)30(39)36-14-13-35(20-8-9-20)24-5-3-4-6-25(24)36/h3-6,11-12,15-17,20H,2,7-10,13-14,18H2,1H3,(H,34,37)
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n/an/an/an/a 5.70E+3n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081124
PNG
(CHEMBL3421893)
Show SMILES CCOC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C28H27Cl2N3O4/c1-2-36-27(34)10-7-18-15-22(30)26(16-21(18)29)37-25-11-12-31-17-20(25)28(35)33-14-13-32(19-8-9-19)23-5-3-4-6-24(23)33/h3-6,11-12,15-17,19H,2,7-10,13-14H2,1H3
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n/an/an/an/a 3.80E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081116
PNG
(CHEMBL3421900)
Show SMILES OC(=O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C29H28Cl2N4O5/c30-21-16-26(22(31)15-18(21)5-8-27(36)33-12-10-28(37)38)40-25-9-11-32-17-20(25)29(39)35-14-13-34(19-6-7-19)23-3-1-2-4-24(23)35/h1-4,9,11,15-17,19H,5-8,10,12-14H2,(H,33,36)(H,37,38)
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n/an/an/an/a 3.30E+3n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081121
PNG
(CHEMBL3421895)
Show SMILES OC(=O)C\C=C\c1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C27H23Cl2N3O4/c28-20-15-25(21(29)14-17(20)4-3-7-26(33)34)36-24-10-11-30-16-19(24)27(35)32-13-12-31(18-8-9-18)22-5-1-2-6-23(22)32/h1-6,10-11,14-16,18H,7-9,12-13H2,(H,33,34)/b4-3+
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n/an/an/an/a 4.05E+5n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081122
PNG
(CHEMBL3421894)
Show SMILES OC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C26H23Cl2N3O4/c27-19-14-24(20(28)13-16(19)5-8-25(32)33)35-23-9-10-29-15-18(23)26(34)31-12-11-30(17-6-7-17)21-3-1-2-4-22(21)31/h1-4,9-10,13-15,17H,5-8,11-12H2,(H,32,33)
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n/an/an/an/a 7.10E+4n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081103
PNG
(CHEMBL3421904)
Show SMILES Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C70H82Cl4N8O14/c71-55-45-65(95-63-17-19-75-47-53(63)69(85)81-25-23-79(51-11-12-51)59-5-1-3-7-61(59)81)57(73)43-49(55)9-15-67(83)77-21-27-87-29-31-89-33-35-91-37-39-93-41-42-94-40-38-92-36-34-90-32-30-88-28-22-78-68(84)16-10-50-44-58(74)66(46-56(50)72)96-64-18-20-76-48-54(64)70(86)82-26-24-80(52-13-14-52)60-6-2-4-8-62(60)82/h1-8,17-20,43-48,51-52H,9-16,21-42H2,(H,77,83)(H,78,84)
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n/an/an/an/a 2.50E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081116
PNG
(CHEMBL3421900)
Show SMILES OC(=O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C29H28Cl2N4O5/c30-21-16-26(22(31)15-18(21)5-8-27(36)33-12-10-28(37)38)40-25-9-11-32-17-20(25)29(39)35-14-13-34(19-6-7-19)23-3-1-2-4-24(23)35/h1-4,9,11,15-17,19H,5-8,10,12-14H2,(H,33,36)(H,37,38)
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n/an/an/an/a 8.00E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081119
PNG
(CHEMBL3421897)
Show SMILES CCOC(=O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C31H32Cl2N4O5/c1-2-41-30(39)12-14-35-29(38)10-7-20-17-24(33)28(18-23(20)32)42-27-11-13-34-19-22(27)31(40)37-16-15-36(21-8-9-21)25-5-3-4-6-26(25)37/h3-6,11,13,17-19,21H,2,7-10,12,14-16H2,1H3,(H,35,38)
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n/an/an/an/a 1.20E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081117
PNG
(CHEMBL3421899)
Show SMILES OC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C28H26Cl2N4O5/c29-20-14-25(21(30)13-17(20)5-8-26(35)32-16-27(36)37)39-24-9-10-31-15-19(24)28(38)34-12-11-33(18-6-7-18)22-3-1-2-4-23(22)34/h1-4,9-10,13-15,18H,5-8,11-12,16H2,(H,32,35)(H,36,37)
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n/an/an/an/a 8.00E+3n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081113
PNG
(CHEMBL3421903)
Show SMILES Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C66H74Cl4N8O12/c67-51-41-61(89-59-17-19-71-43-49(59)65(81)77-25-23-75(47-11-12-47)55-5-1-3-7-57(55)77)53(69)39-45(51)9-15-63(79)73-21-27-83-29-31-85-33-35-87-37-38-88-36-34-86-32-30-84-28-22-74-64(80)16-10-46-40-54(70)62(42-52(46)68)90-60-18-20-72-44-50(60)66(82)78-26-24-76(48-13-14-48)56-6-2-4-8-58(56)78/h1-8,17-20,39-44,47-48H,9-16,21-38H2,(H,73,79)(H,74,80)
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n/an/an/an/a 2.00E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50081115
PNG
(CHEMBL3421901)
Show SMILES CN(CC(O)=O)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C29H28Cl2N4O5/c1-33(17-28(37)38)27(36)9-6-18-14-22(31)26(15-21(18)30)40-25-10-11-32-16-20(25)29(39)35-13-12-34(19-7-8-19)23-4-2-3-5-24(23)35/h2-5,10-11,14-16,19H,6-9,12-13,17H2,1H3,(H,37,38)
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n/an/an/an/a 1.50E+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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081113
PNG
(CHEMBL3421903)
Show SMILES Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C66H74Cl4N8O12/c67-51-41-61(89-59-17-19-71-43-49(59)65(81)77-25-23-75(47-11-12-47)55-5-1-3-7-57(55)77)53(69)39-45(51)9-15-63(79)73-21-27-83-29-31-85-33-35-87-37-38-88-36-34-86-32-30-84-28-22-74-64(80)16-10-46-40-54(70)62(42-52(46)68)90-60-18-20-72-44-50(60)66(82)78-26-24-76(48-13-14-48)56-6-2-4-8-58(56)78/h1-8,17-20,39-44,47-48H,9-16,21-38H2,(H,73,79)(H,74,80)
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n/an/an/an/a 1.30E+4n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081114
PNG
(CHEMBL3421902)
Show SMILES Clc1cc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)c(Cl)cc1CCC(=O)NCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C60H62Cl4N8O9/c61-45-35-55(80-53-17-19-65-37-43(53)59(75)71-25-23-69(41-11-12-41)49-5-1-3-7-51(49)71)47(63)33-39(45)9-15-57(73)67-21-27-77-29-31-79-32-30-78-28-22-68-58(74)16-10-40-34-48(64)56(36-46(40)62)81-54-18-20-66-38-44(54)60(76)72-26-24-70(42-13-14-42)50-6-2-4-8-52(50)72/h1-8,17-20,33-38,41-42H,9-16,21-32H2,(H,67,73)(H,68,74)
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n/an/an/an/a 1.40E+4n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081115
PNG
(CHEMBL3421901)
Show SMILES CN(CC(O)=O)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C29H28Cl2N4O5/c1-33(17-28(37)38)27(36)9-6-18-14-22(31)26(15-21(18)30)40-25-10-11-32-16-20(25)29(39)35-13-12-34(19-7-8-19)23-4-2-3-5-24(23)35/h2-5,10-11,14-16,19H,6-9,12-13,17H2,1H3,(H,37,38)
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n/an/an/an/a 5.80E+3n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)		BDBM50081119
PNG
(CHEMBL3421897)
Show SMILES CCOC(=O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
Show InChI InChI=1S/C31H32Cl2N4O5/c1-2-41-30(39)12-14-35-29(38)10-7-20-17-24(33)28(18-23(20)32)42-27-11-13-34-19-22(27)31(40)37-16-15-36(21-8-9-21)25-5-3-4-6-26(25)37/h3-6,11,13,17-19,21H,2,7-10,12,14-16H2,1H3,(H,35,38)
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n/an/an/an/a 1.70E+4n/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 58: 3315-28 (2015)


Article DOI: 10.1021/jm500829b
BindingDB Entry DOI: 10.7270/Q2BV7JB3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%