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PubMed code 26819665

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



Zydus Research Centre

Curated by ChEMBL


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


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50160881
PNG
(CHEMBL3792957)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2cccc2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C32H32FN3O3S/c1-32(2,23-7-16-28(37-3)29(21-23)38-4)30-22-34-31(36(30)26-10-8-24(33)9-11-26)40-20-19-39-27-14-12-25(13-15-27)35-17-5-6-18-35/h5-18,21-22H,19-20H2,1-4H3
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n/an/an/an/a 7.80n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50156370
PNG
(CHEMBL3793436)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2ccnc2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H31FN4O3S/c1-31(2,22-5-14-27(37-3)28(19-22)38-4)29-20-34-30(36(29)25-8-6-23(32)7-9-25)40-18-17-39-26-12-10-24(11-13-26)35-16-15-33-21-35/h5-16,19-21H,17-18H2,1-4H3
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MMDB

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n/an/an/an/a 6.40E+3n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin)


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50156370
PNG
(CHEMBL3793436)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2ccnc2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H31FN4O3S/c1-31(2,22-5-14-27(37-3)28(19-22)38-4)29-20-34-30(36(29)25-8-6-23(32)7-9-25)40-18-17-39-26-12-10-24(11-13-26)35-16-15-33-21-35/h5-16,19-21H,17-18H2,1-4H3
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n/an/an/an/a 0.0570n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50161834
PNG
(CHEMBL3794175)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1
Show InChI InChI=1S/C27H25ClF2N2O2S/c1-27(2,17-8-13-23(33-3)24(14-17)34-4)25-15-31-26(32(25)19-11-9-18(29)10-12-19)35-16-20-21(28)6-5-7-22(20)30/h5-15H,16H2,1-4H3
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n/an/an/an/a 17n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50160883
PNG
(CHEMBL3793859)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2cccn2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H31FN4O3S/c1-31(2,22-6-15-27(37-3)28(20-22)38-4)29-21-33-30(36(29)25-9-7-23(32)8-10-25)40-19-18-39-26-13-11-24(12-14-26)35-17-5-16-34-35/h5-17,20-21H,18-19H2,1-4H3
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n/an/an/an/a 20n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50160882
PNG
(CHEMBL3794111)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2cncn2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C30H30FN5O3S/c1-30(2,21-5-14-26(37-3)27(17-21)38-4)28-18-33-29(36(28)24-8-6-22(31)7-9-24)40-16-15-39-25-12-10-23(11-13-25)35-20-32-19-34-35/h5-14,17-20H,15-16H2,1-4H3
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n/an/an/an/a 17n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50160886
PNG
(CHEMBL3794442)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2ccnc2C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C32H33FN4O3S/c1-22-34-16-17-36(22)25-11-13-27(14-12-25)40-18-19-41-31-35-21-30(37(31)26-9-7-24(33)8-10-26)32(2,3)23-6-15-28(38-4)29(20-23)39-5/h6-17,20-21H,18-19H2,1-5H3
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n/an/an/an/a 1.5n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50161836
PNG
(CHEMBL3793012)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)C#N)n1-c1ccc(F)cc1
Show InChI InChI=1S/C29H28FN3O3S/c1-29(2,21-7-14-25(34-3)26(17-21)35-4)27-19-32-28(33(27)23-10-8-22(30)9-11-23)37-16-15-36-24-12-5-20(18-31)6-13-24/h5-14,17,19H,15-16H2,1-4H3
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n/an/an/an/a 2.30n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Mus musculus)
BDBM50156370
PNG
(CHEMBL3793436)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-n2ccnc2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H31FN4O3S/c1-31(2,22-5-14-27(37-3)28(19-22)38-4)29-20-34-30(36(29)25-8-6-23(32)7-9-25)40-18-17-39-26-12-10-24(11-13-26)35-16-15-33-21-35/h5-16,19-21H,17-18H2,1-4H3
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n/an/an/an/a 62n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at mouse TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50156371
PNG
(CHEMBL3794367)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc3[nH]ncc3c2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C29H29FN4O3S/c1-29(2,20-5-12-25(35-3)26(16-20)36-4)27-18-31-28(34(27)22-8-6-21(30)7-9-22)38-14-13-37-23-10-11-24-19(15-23)17-32-33-24/h5-12,15-18H,13-14H2,1-4H3,(H,32,33)
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n/an/an/an/a>100n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50161833
PNG
(CHEMBL3793388)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2F)-n2ccnc2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H30F2N4O3S/c1-31(2,21-5-11-27(38-3)28(17-21)39-4)29-19-35-30(37(29)23-8-6-22(32)7-9-23)41-16-15-40-26-12-10-24(18-25(26)33)36-14-13-34-20-36/h5-14,17-20H,15-16H2,1-4H3
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n/an/an/an/a 5.80n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50160884
PNG
(CHEMBL3794424)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2)-c2nccs2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C31H30FN3O3S2/c1-31(2,22-7-14-26(36-3)27(19-22)37-4)28-20-34-30(35(28)24-10-8-23(32)9-11-24)40-18-16-38-25-12-5-21(6-13-25)29-33-15-17-39-29/h5-15,17,19-20H,16,18H2,1-4H3
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n/an/an/an/a 32n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50161835
PNG
(CHEMBL3793168)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc(cc2F)-n2ccnc2C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C32H32F2N4O3S/c1-21-35-14-15-37(21)25-11-13-27(26(34)19-25)41-16-17-42-31-36-20-30(38(31)24-9-7-23(33)8-10-24)32(2,3)22-6-12-28(39-4)29(18-22)40-5/h6-15,18-20H,16-17H2,1-5H3
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n/an/an/an/a 8.60n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50156372
PNG
(CHEMBL3792938)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccc3[nH]ccc3c2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C30H30FN3O3S/c1-30(2,21-5-12-26(35-3)27(18-21)36-4)28-19-33-29(34(28)23-8-6-22(31)7-9-23)38-16-15-37-24-10-11-25-20(17-24)13-14-32-25/h5-14,17-19,32H,15-16H2,1-4H3
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n/an/an/an/a>100n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (human))
BDBM50161837
PNG
(CHEMBL3794293)
Show SMILES COc1ccc(cc1OC)C(C)(C)c1cnc(SCCOc2ccccc2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C28H29FN2O3S/c1-28(2,20-10-15-24(32-3)25(18-20)33-4)26-19-30-27(31(26)22-13-11-21(29)12-14-22)35-17-16-34-23-8-6-5-7-9-23/h5-15,18-19H,16-17H2,1-4H3
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n/an/an/an/a 38n/an/an/an/a



Zydus Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in CHO-K1 cells after 5 hrs by luciferase reporter gene assay


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


Article DOI: 10.1021/acsmedchemlett.5b00323
BindingDB Entry DOI: 10.7270/Q2125VJ1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%