Compile Data Set for Download or QSAR

Found 48 hits Enz. Inhib. hit(s) with all data for entry = 3382   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266536 (CHEMBL4085664 | US10323016, Example 1) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2ccccc2)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H24FN3O2S/c1-28(21-13-14-22(30-2)23(15-21)31-3)24-16-27-25(32-17-18-7-5-4-6-8-18)29(24)20-11-9-19(26)10-12-20/h4-16H,17H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	156	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398287 (US10323016, Example 26) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(OCCCS([O-])(=O)=O)cc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C28H28F3N3O6S2/c1-33(20-9-10-25(38-2)26(13-20)39-3)27-16-32-28(34(27)19-7-5-18(29)6-8-19)41-17-22-23(30)14-21(15-24(22)31)40-11-4-12-42(35,36)37/h5-10,13-16H,4,11-12,17H2,1-3H3,(H,35,36,37)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266574 (CHEMBL4081298 | US10323016, Example 2) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(C)cccc2C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C27H28FN3O2S/c1-18-7-6-8-19(2)23(18)17-34-27-29-16-26(31(27)21-11-9-20(28)10-12-21)30(3)22-13-14-24(32-4)25(15-22)33-5/h6-16H,17H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	299	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266574 (CHEMBL4081298 | US10323016, Example 2) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(C)cccc2C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C27H28FN3O2S/c1-18-7-6-8-19(2)23(18)17-34-27-29-16-26(31(27)21-11-9-20(28)10-12-21)30(3)22-13-14-24(32-4)25(15-22)33-5/h6-16H,17H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	44	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266537 (CHEMBL4075688 | US10323016, Example 3) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2ccccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H23F2N3O2S/c1-29(20-12-13-22(31-2)23(14-20)32-3)24-15-28-25(30(24)19-10-8-18(26)9-11-19)33-16-17-6-4-5-7-21(17)27/h4-15H,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	128	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266537 (CHEMBL4075688 | US10323016, Example 3) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2ccccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H23F2N3O2S/c1-29(20-12-13-22(31-2)23(14-20)32-3)24-15-28-25(30(24)19-10-8-18(26)9-11-19)33-16-17-6-4-5-7-21(17)27/h4-15H,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266538 (CHEMBL4084668 | US10323016, Example 4) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H22F3N3O2S/c1-30(18-11-12-22(32-2)23(13-18)33-3)24-14-29-25(31(24)17-9-7-16(26)8-10-17)34-15-19-20(27)5-4-6-21(19)28/h4-14H,15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	39	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266538 (CHEMBL4084668 | US10323016, Example 4) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H22F3N3O2S/c1-30(18-11-12-22(32-2)23(13-18)33-3)24-14-29-25(31(24)17-9-7-16(26)8-10-17)34-15-19-20(27)5-4-6-21(19)28/h4-14H,15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266556 (CHEMBL4073081 | US10323016, Example 5) Show SMILES COc1cc(ccc1Cl)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H19ClF3N3OS/c1-30(17-10-11-19(25)22(12-17)32-2)23-13-29-24(31(23)16-8-6-15(26)7-9-16)33-14-18-20(27)4-3-5-21(18)28/h3-13H,14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	880	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266556 (CHEMBL4073081 | US10323016, Example 5) Show SMILES COc1cc(ccc1Cl)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H19ClF3N3OS/c1-30(17-10-11-19(25)22(12-17)32-2)23-13-29-24(31(23)16-8-6-15(26)7-9-16)33-14-18-20(27)4-3-5-21(18)28/h3-13H,14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	44	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266560 (CHEMBL4104359 | US10323016, Example 6) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(cc2F)C#CCN(C)C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C30H29F3N4O2S/c1-35(2)14-6-7-20-15-25(32)24(26(33)16-20)19-40-30-34-18-29(37(30)22-10-8-21(31)9-11-22)36(3)23-12-13-27(38-4)28(17-23)39-5/h8-13,15-18H,14,19H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	71	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266560 (CHEMBL4104359 | US10323016, Example 6) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(cc2F)C#CCN(C)C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C30H29F3N4O2S/c1-35(2)14-6-7-20-15-25(32)24(26(33)16-20)19-40-30-34-18-29(37(30)22-10-8-21(31)9-11-22)36(3)23-12-13-27(38-4)28(17-23)39-5/h8-13,15-18H,14,19H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398270 (US10323016, Example 7) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(cc2F)C#CC[N+](C)(C)C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C31H32F3N4O2S/c1-36(24-13-14-28(39-5)29(18-24)40-6)30-19-35-31(37(30)23-11-9-22(32)10-12-23)41-20-25-26(33)16-21(17-27(25)34)8-7-15-38(2,3)4/h9-14,16-19H,15,20H2,1-6H3/q+1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	177	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398270 (US10323016, Example 7) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(cc2F)C#CC[N+](C)(C)C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C31H32F3N4O2S/c1-36(24-13-14-28(39-5)29(18-24)40-6)30-19-35-31(37(30)23-11-9-22(32)10-12-23)41-20-25-26(33)16-21(17-27(25)34)8-7-15-38(2,3)4/h9-14,16-19H,15,20H2,1-6H3/q+1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	7	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398271 (US10323016, Example 8) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(cc2F)C#CC[NH+](C)C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C30H29F3N4O2S/c1-35(2)14-6-7-20-15-25(32)24(26(33)16-20)19-40-30-34-18-29(37(30)22-10-8-21(31)9-11-22)36(3)23-12-13-27(38-4)28(17-23)39-5/h8-13,15-18H,14,19H2,1-5H3/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	260	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398271 (US10323016, Example 8) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(cc2F)C#CC[NH+](C)C)n1-c1ccc(F)cc1 Show InChI InChI=1S/C30H29F3N4O2S/c1-35(2)14-6-7-20-15-25(32)24(26(33)16-20)19-40-30-34-18-29(37(30)22-10-8-21(31)9-11-22)36(3)23-12-13-27(38-4)28(17-23)39-5/h8-13,15-18H,14,19H2,1-5H3/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398272 (US10323016, Example 22 | US10323016, Example 24 | ...) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1 Show InChI InChI=1S/C44H60F3N3O12S/c1-49(36-9-10-41(52-3)42(29-36)53-4)43-32-48-44(50(43)35-7-5-34(45)6-8-35)63-33-38-39(46)30-37(31-40(38)47)62-28-27-61-26-25-60-24-23-59-22-21-58-20-19-57-18-17-56-16-15-55-14-13-54-12-11-51-2/h5-10,29-32H,11-28,33H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398272 (US10323016, Example 22 | US10323016, Example 24 | ...) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1 Show InChI InChI=1S/C44H60F3N3O12S/c1-49(36-9-10-41(52-3)42(29-36)53-4)43-32-48-44(50(43)35-7-5-34(45)6-8-35)63-33-38-39(46)30-37(31-40(38)47)62-28-27-61-26-25-60-24-23-59-22-21-58-20-19-57-18-17-56-16-15-55-14-13-54-12-11-51-2/h5-10,29-32H,11-28,33H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266540 (CHEMBL4102610 | US10323016, Example 12) Show SMILES COc1ccc(cc1OC)N(C)c1nnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H21F3N4O2S/c1-30(17-11-12-21(32-2)22(13-17)33-3)23-28-29-24(31(23)16-9-7-15(25)8-10-16)34-14-18-19(26)5-4-6-20(18)27/h4-13H,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266540 (CHEMBL4102610 | US10323016, Example 12) Show SMILES COc1ccc(cc1OC)N(C)c1nnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H21F3N4O2S/c1-30(17-11-12-21(32-2)22(13-17)33-3)23-28-29-24(31(23)16-9-7-15(25)8-10-16)34-14-18-19(26)5-4-6-20(18)27/h4-13H,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	180	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266573 (CHEMBL4104779 | US10323016, Example 13) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccccc1 Show InChI InChI=1S/C25H23F2N3O2S/c1-29(18-12-13-22(31-2)23(14-18)32-3)24-15-28-25(30(24)17-8-5-4-6-9-17)33-16-19-20(26)10-7-11-21(19)27/h4-15H,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	250	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266573 (CHEMBL4104779 | US10323016, Example 13) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccccc1 Show InChI InChI=1S/C25H23F2N3O2S/c1-29(18-12-13-22(31-2)23(14-18)32-3)24-15-28-25(30(24)17-8-5-4-6-9-17)33-16-19-20(26)10-7-11-21(19)27/h4-15H,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266575 (CHEMBL4085777 | US10323016, Example 14) Show SMILES COc1ccc(cc1)-n1c(SCc2c(F)cccc2F)ncc1N(C)c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C26H25F2N3O3S/c1-30(18-10-13-23(33-3)24(14-18)34-4)25-15-29-26(31(25)17-8-11-19(32-2)12-9-17)35-16-20-21(27)6-5-7-22(20)28/h5-15H,16H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	7.70E+3	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266575 (CHEMBL4085777 | US10323016, Example 14) Show SMILES COc1ccc(cc1)-n1c(SCc2c(F)cccc2F)ncc1N(C)c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C26H25F2N3O3S/c1-30(18-10-13-23(33-3)24(14-18)34-4)25-15-29-26(31(25)17-8-11-19(32-2)12-9-17)35-16-20-21(27)6-5-7-22(20)28/h5-15H,16H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	940	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266572 (CHEMBL4060122 | US10323016, Example 15) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C26H22F5N3O2S/c1-33(18-11-12-22(35-2)23(13-18)36-3)24-14-32-25(37-15-19-20(27)5-4-6-21(19)28)34(24)17-9-7-16(8-10-17)26(29,30)31/h4-14H,15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	900	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266572 (CHEMBL4060122 | US10323016, Example 15) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C26H22F5N3O2S/c1-33(18-11-12-22(35-2)23(13-18)36-3)24-14-32-25(37-15-19-20(27)5-4-6-21(19)28)34(24)17-9-7-16(8-10-17)26(29,30)31/h4-14H,15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	370	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266557 (CHEMBL4063932 | US10323016, Example 16) Show SMILES COc1cccc(c1)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H20F3N3OS/c1-29(18-5-3-6-19(13-18)31-2)23-14-28-24(30(23)17-11-9-16(25)10-12-17)32-15-20-21(26)7-4-8-22(20)27/h3-14H,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	990	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266557 (CHEMBL4063932 | US10323016, Example 16) Show SMILES COc1cccc(c1)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H20F3N3OS/c1-29(18-5-3-6-19(13-18)31-2)23-14-28-24(30(23)17-11-9-16(25)10-12-17)32-15-20-21(26)7-4-8-22(20)27/h3-14H,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	90	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266565 (CHEMBL4091702 | US10323016, Example 17) Show SMILES COc1ccc(cc1)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H20F3N3OS/c1-29(17-10-12-19(31-2)13-11-17)23-14-28-24(30(23)18-8-6-16(25)7-9-18)32-15-20-21(26)4-3-5-22(20)27/h3-14H,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266565 (CHEMBL4091702 | US10323016, Example 17) Show SMILES COc1ccc(cc1)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C24H20F3N3OS/c1-29(17-10-12-19(31-2)13-11-17)23-14-28-24(30(23)18-8-6-16(25)7-9-18)32-15-20-21(26)4-3-5-22(20)27/h3-14H,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	140	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266558 (CHEMBL4088938 | US10323016, Example 18) Show SMILES CN(c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C23H16Cl2F3N3S/c1-30(16-9-10-18(24)19(25)11-16)22-12-29-23(31(22)15-7-5-14(26)6-8-15)32-13-17-20(27)3-2-4-21(17)28/h2-12H,13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	750	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266558 (CHEMBL4088938 | US10323016, Example 18) Show SMILES CN(c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C23H16Cl2F3N3S/c1-30(16-9-10-18(24)19(25)11-16)22-12-29-23(31(22)15-7-5-14(26)6-8-15)32-13-17-20(27)3-2-4-21(17)28/h2-12H,13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	510	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266566 (CHEMBL4068227 | US10323016, Example 19) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1F |(12.49,-10.11,;13.96,-9.63,;15.09,-10.67,;16.56,-10.2,;17.7,-11.23,;17.37,-12.73,;15.91,-13.21,;14.77,-12.18,;13.31,-12.65,;12.99,-14.15,;18.51,-13.76,;18.18,-15.27,;19.97,-13.3,;20.45,-11.83,;21.99,-11.84,;22.46,-13.31,;23.94,-13.8,;25.03,-12.71,;26.51,-13.15,;26.88,-14.63,;25.79,-15.72,;28.37,-15.07,;29.48,-14,;29.1,-12.5,;27.63,-12.08,;27.26,-10.58,;21.21,-14.21,;21.21,-15.75,;19.87,-16.51,;19.86,-18.05,;21.19,-18.83,;21.18,-20.37,;22.53,-18.06,;22.53,-16.52,;23.87,-15.76,)| Show InChI InChI=1S/C25H21F4N3O2S/c1-31(16-8-10-22(33-2)23(12-16)34-3)24-13-30-25(32(24)21-9-7-15(26)11-20(21)29)35-14-17-18(27)5-4-6-19(17)28/h4-13H,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	47	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266566 (CHEMBL4068227 | US10323016, Example 19) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1F |(12.49,-10.11,;13.96,-9.63,;15.09,-10.67,;16.56,-10.2,;17.7,-11.23,;17.37,-12.73,;15.91,-13.21,;14.77,-12.18,;13.31,-12.65,;12.99,-14.15,;18.51,-13.76,;18.18,-15.27,;19.97,-13.3,;20.45,-11.83,;21.99,-11.84,;22.46,-13.31,;23.94,-13.8,;25.03,-12.71,;26.51,-13.15,;26.88,-14.63,;25.79,-15.72,;28.37,-15.07,;29.48,-14,;29.1,-12.5,;27.63,-12.08,;27.26,-10.58,;21.21,-14.21,;21.21,-15.75,;19.87,-16.51,;19.86,-18.05,;21.19,-18.83,;21.18,-20.37,;22.53,-18.06,;22.53,-16.52,;23.87,-15.76,)| Show InChI InChI=1S/C25H21F4N3O2S/c1-31(16-8-10-22(33-2)23(12-16)34-3)24-13-30-25(32(24)21-9-7-15(26)11-20(21)29)35-14-17-18(27)5-4-6-19(17)28/h4-13H,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	4.80	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266552 (CHEMBL4094487 | US10323016, Example 20) Show SMILES COc1cc(ccc1F)-n1c(SCc2c(F)cccc2F)ncc1N(C)c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C26H24F3N3O3S/c1-31(16-9-11-22(33-2)24(12-16)35-4)25-14-30-26(36-15-18-19(27)6-5-7-20(18)28)32(25)17-8-10-21(29)23(13-17)34-3/h5-14H,15H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266552 (CHEMBL4094487 | US10323016, Example 20) Show SMILES COc1cc(ccc1F)-n1c(SCc2c(F)cccc2F)ncc1N(C)c1ccc(OC)c(OC)c1 Show InChI InChI=1S/C26H24F3N3O3S/c1-31(16-9-11-22(33-2)24(12-16)35-4)25-14-30-26(36-15-18-19(27)6-5-7-20(18)28)32(25)17-8-10-21(29)23(13-17)34-3/h5-14H,15H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50266567 (CHEMBL4090147 | US10323016, Example 21) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C25H21ClF3N3O2S/c1-31(15-8-10-22(33-2)23(12-15)34-3)24-13-30-25(32(24)16-7-9-21(29)18(26)11-16)35-14-17-19(27)5-4-6-20(17)28/h4-13H,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	35	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266567 (CHEMBL4090147 | US10323016, Example 21) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cccc2F)n1-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C25H21ClF3N3O2S/c1-31(15-8-10-22(33-2)23(12-15)34-3)24-13-30-25(32(24)16-7-9-21(29)18(26)11-16)35-14-17-19(27)5-4-6-20(17)28/h4-13H,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398283 (US10323016, Example 22) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1 Show InChI InChI=1S/C46H64F3N3O13S/c1-51(38-9-10-43(54-3)44(31-38)55-4)45-34-50-46(52(45)37-7-5-36(47)6-8-37)66-35-40-41(48)32-39(33-42(40)49)65-30-29-64-28-27-63-26-25-62-24-23-61-22-21-60-20-19-59-18-17-58-16-15-57-14-13-56-12-11-53-2/h5-10,31-34H,11-30,35H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	580	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398283 (US10323016, Example 22) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1 Show InChI InChI=1S/C46H64F3N3O13S/c1-51(38-9-10-43(54-3)44(31-38)55-4)45-34-50-46(52(45)37-7-5-36(47)6-8-37)66-35-40-41(48)32-39(33-42(40)49)65-30-29-64-28-27-63-26-25-62-24-23-61-22-21-60-20-19-59-18-17-58-16-15-57-14-13-56-12-11-53-2/h5-10,31-34H,11-30,35H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	29	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398284 (US10323016, Example 23) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)c(OC)c2)c(F)c1 Show InChI InChI=1S/C59H90F3N3O20S/c1-64(48-7-9-55(67-3)57(42-48)69-5)58-46-63-59(65(58)49-6-8-52(60)56(43-49)68-4)86-47-51-53(61)44-50(45-54(51)62)85-41-40-84-39-38-83-37-36-82-35-34-81-33-32-80-31-30-79-29-28-78-27-26-77-25-24-76-23-22-75-21-20-74-19-18-73-17-16-72-15-14-71-13-12-70-11-10-66-2/h6-9,42-46H,10-41,47H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398284 (US10323016, Example 23) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)c(OC)c2)c(F)c1 Show InChI InChI=1S/C59H90F3N3O20S/c1-64(48-7-9-55(67-3)57(42-48)69-5)58-46-63-59(65(58)49-6-8-52(60)56(43-49)68-4)86-47-51-53(61)44-50(45-54(51)62)85-41-40-84-39-38-83-37-36-82-35-34-81-33-32-80-31-30-79-29-28-78-27-26-77-25-24-76-23-22-75-21-20-74-19-18-73-17-16-72-15-14-71-13-12-70-11-10-66-2/h6-9,42-46H,10-41,47H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	26	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398285 (US10323016, Example 24) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1 Show InChI InChI=1S/C100H172F3N3O40S/c1-105(92-9-10-97(108-3)98(85-92)109-4)99-88-104-100(106(99)91-7-5-90(101)6-8-91)147-89-94-95(102)86-93(87-96(94)103)146-84-83-145-82-81-144-80-79-143-78-77-142-76-75-141-74-73-140-72-71-139-70-69-138-68-67-137-66-65-136-64-63-135-62-61-134-60-59-133-58-57-132-56-55-131-54-53-130-52-51-129-50-49-128-48-47-127-46-45-126-44-43-125-42-41-124-40-39-123-38-37-122-36-35-121-34-33-120-32-31-119-30-29-118-28-27-117-26-25-116-24-23-115-22-21-114-20-19-113-18-17-112-16-15-111-14-13-110-12-11-107-2/h5-10,85-88H,11-84,89H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398285 (US10323016, Example 24) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(F)c(CSc2ncc(N(C)c3ccc(OC)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1 Show InChI InChI=1S/C100H172F3N3O40S/c1-105(92-9-10-97(108-3)98(85-92)109-4)99-88-104-100(106(99)91-7-5-90(101)6-8-91)147-89-94-95(102)86-93(87-96(94)103)146-84-83-145-82-81-144-80-79-143-78-77-142-76-75-141-74-73-140-72-71-139-70-69-138-68-67-137-66-65-136-64-63-135-62-61-134-60-59-133-58-57-132-56-55-131-54-53-130-52-51-129-50-49-128-48-47-127-46-45-126-44-43-125-42-41-124-40-39-123-38-37-122-36-35-121-34-33-120-32-31-119-30-29-118-28-27-117-26-25-116-24-23-115-22-21-114-20-19-113-18-17-112-16-15-111-14-13-110-12-11-107-2/h5-10,85-88H,11-84,89H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	68	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398286 (US10323016, Example 25) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(OCCC[N+]34CCN(CC3)CC4)cc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C34H39F3N5O3S/c1-39(26-9-10-31(43-2)32(19-26)44-3)33-22-38-34(41(33)25-7-5-24(35)6-8-25)46-23-28-29(36)20-27(21-30(28)37)45-18-4-14-42-15-11-40(12-16-42)13-17-42/h5-10,19-22H,4,11-18,23H2,1-3H3/q+1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	240	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM398286 (US10323016, Example 25) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(OCCC[N+]34CCN(CC3)CC4)cc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C34H39F3N5O3S/c1-39(26-9-10-31(43-2)32(19-26)44-3)33-22-38-34(41(33)25-7-5-24(35)6-8-25)46-23-28-29(36)20-27(21-30(28)37)45-18-4-14-42-15-11-40(12-16-42)13-17-42/h5-10,19-22H,4,11-18,23H2,1-3H3/q+1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM398287 (US10323016, Example 26) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(OCCCS([O-])(=O)=O)cc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C28H28F3N3O6S2/c1-33(20-9-10-25(38-2)26(13-20)39-3)27-16-32-28(34(27)19-7-5-18(29)6-8-19)41-17-22-23(30)14-21(15-24(22)31)40-11-4-12-42(35,36)37/h5-10,13-16H,4,11-12,17H2,1-3H3,(H,35,36,37)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266536 (CHEMBL4085664 | US10323016, Example 1) Show SMILES COc1ccc(cc1OC)N(C)c1cnc(SCc2ccccc2)n1-c1ccc(F)cc1 Show InChI InChI=1S/C25H24FN3O2S/c1-28(21-13-14-22(30-2)23(15-21)31-3)24-16-27-25(32-17-18-7-5-4-6-8-18)29(24)20-11-9-19(26)10-12-20/h4-16H,17H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	68	n/a	n/a	n/a	n/a
Philipps-University Marburg					Assay Description In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene as...				Bioorg Med Chem 16: 8574-86 (2008) BindingDB Entry DOI: 10.7270/Q22Z17WT
					More data for this Ligand-Target Pair