Compile Data Set for Download or QSAR

Found 348 hits of ec50 data for polymerid = 50004590,50006271   

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 (Mus musculus)	BDBM50156370 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0620	n/a	n/a	n/a	n/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 (Mus musculus)	BDBM50266580 (CHEMBL4087611) Show SMILES N.N.COc1ccc(cc1OC)N(C)c1cnc(SCc2c(F)cc(OCCCN(CCS(O)(=O)=O)CCS(O)(=O)=O)cc2F)n1-c1ccc(F)cc1 Show InChI InChI=1S/C32H37F3N4O9S3/c1-37(24-9-10-29(46-2)30(17-24)47-3)31-20-36-32(39(31)23-7-5-22(33)6-8-23)49-21-26-27(34)18-25(19-28(26)35)48-14-4-11-38(12-15-50(40,41)42)13-16-51(43,44)45/h5-10,17-20H,4,11-16,21H2,1-3H3,(H,40,41,42)(H,43,44,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a
University of Lille Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay				J Med Chem 60: 4185-4211 (2017) Article DOI: 10.1021/acs.jmedchem.6b01873 BindingDB Entry DOI: 10.7270/Q21838ZP
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50266544 (CHEMBL4060410) Show SMILES N.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)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.400	n/a	n/a	n/a	n/a
University of Lille Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay				J Med Chem 60: 4185-4211 (2017) Article DOI: 10.1021/acs.jmedchem.6b01873 BindingDB Entry DOI: 10.7270/Q21838ZP
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003570 (CHEMBL3234869) Show SMILES COc1cc(ccc1C(O)=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r| Show InChI InChI=1S/C31H31F3N6O4/c1-44-25-16-22(6-7-23(25)29(42)43)21-9-13-39(14-10-21)26-17-27(38-30(37-26)31(32,33)34)40-15-11-24(40)28(41)36-12-8-19-2-4-20(18-35)5-3-19/h2-7,16-17,21,24H,8-15H2,1H3,(H,36,41)(H,42,43)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003559 (CHEMBL3234570) Show SMILES FC(F)(F)c1nc(cc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)N1CCN(CC1)C1COC1 |r| Show InChI InChI=1S/C27H32F3N7O2/c28-27(29,30)26-33-23(36-12-10-35(11-13-36)22-17-39-18-22)14-24(34-26)37-9-1-2-21(16-37)25(38)32-8-7-19-3-5-20(15-31)6-4-19/h3-6,14,21-22H,1-2,7-13,16-18H2,(H,32,38)/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					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 (Mus musculus)	CHEMBL5286836 Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	n/a	n/a	0.710	n/a	n/a	n/a	n/a
TBA									Citation and Details
					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	Article PubMed	n/a	n/a	n/a	n/a	0.800	n/a	n/a	n/a	n/a
University of Lille Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay				J Med Chem 60: 4185-4211 (2017) Article DOI: 10.1021/acs.jmedchem.6b01873 BindingDB Entry DOI: 10.7270/Q21838ZP
					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	Article PubMed	n/a	n/a	n/a	n/a	0.800	n/a	n/a	n/a	n/a
University of Lille Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay				J Med Chem 60: 4185-4211 (2017) Article DOI: 10.1021/acs.jmedchem.6b01873 BindingDB Entry DOI: 10.7270/Q21838ZP
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50019474 (CHEMBL3290717) Show SMILES Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12 Show InChI InChI=1S/C26H22ClN3O3/c1-16-15-32-24-13-20(27)25(12-18(16)24)33-23-8-9-28-14-19(23)26(31)30-11-10-29(17-6-7-17)21-4-2-3-5-22(21)30/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.920	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay				Eur J Med Chem 82: 1-15 (2014) Article DOI: 10.1016/j.ejmech.2014.05.031 BindingDB Entry DOI: 10.7270/Q2F76F4H
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50399970 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.980	n/a	n/a	n/a	n/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)	BDBM50459101 (CHEMBL4213913) Show SMILES OCC(CO)(CO)NC(=O)NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C32H43Cl2N5O5S/c33-25-15-23(26(34)14-22(25)6-2-1-5-11-35-31(44)36-32(18-40,19-41)20-42)16-37-21-45-17-29(37)30(43)39-13-12-38(24-9-10-24)27-7-3-4-8-28(27)39/h3-4,7-8,14-15,24,29,40-42H,1-2,5-6,9-13,16-21H2,(H2,35,36,44)/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003569 (CHEMBL3234868) Show SMILES OC(=O)c1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1 |r| Show InChI InChI=1S/C30H29F3N6O4/c31-30(32,33)29-36-25(38-14-10-23(11-15-38)43-22-7-5-21(6-8-22)28(41)42)17-26(37-29)39-16-12-24(39)27(40)35-13-9-19-1-3-20(18-34)4-2-19/h1-8,17,23-24H,9-16H2,(H,35,40)(H,41,42)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					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 (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 (Mus musculus)	BDBM50003573 (CHEMBL3234871) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r,wU:6.9,28.32,wD:3.2,(43.64,-56.93,;44.97,-56.16,;46.31,-56.93,;44.97,-54.62,;46.31,-53.85,;46.3,-52.3,;44.97,-51.54,;43.65,-52.32,;43.64,-53.85,;44.96,-50,;43.62,-49.23,;43.62,-47.69,;44.96,-46.92,;46.29,-47.69,;46.29,-49.23,;44.96,-45.38,;46.29,-44.61,;46.29,-43.07,;44.96,-42.3,;43.63,-43.07,;43.62,-44.61,;42.29,-42.3,;40.95,-43.07,;42.29,-40.76,;40.95,-41.53,;47.63,-42.3,;48.02,-40.81,;49.51,-41.22,;49.11,-42.7,;49.87,-44.04,;49.1,-45.37,;51.41,-44.04,;52.19,-42.71,;53.73,-42.72,;54.5,-41.38,;56.04,-41.4,;56.81,-40.07,;56.04,-38.73,;54.49,-38.73,;53.73,-40.06,;56.81,-37.4,;57.58,-36.07,)| Show InChI InChI=1S/C31H30F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-6,9-10,17,22,24,26H,7-8,11-16H2,(H,36,40)(H,41,42)/t22-,24-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003407 (CHEMBL3234568) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N |r| Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)21-15-22(32-24(31-21)25(26,27)28)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459099 (CHEMBL4202981) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)cc1 |r| Show InChI InChI=1S/C36H42Cl2N4O8S/c37-25-14-32(50-18-21-5-7-22(8-6-21)35(48)39-15-30(44)33(46)34(47)31(45)17-43)26(38)13-23(25)16-40-20-51-19-29(40)36(49)42-12-11-41(24-9-10-24)27-3-1-2-4-28(27)42/h1-8,13-14,24,29-31,33-34,43-47H,9-12,15-20H2,(H,39,48)/t29-,30-,31+,33+,34+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.20	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459099 (CHEMBL4202981) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)cc1 |r| Show InChI InChI=1S/C36H42Cl2N4O8S/c37-25-14-32(50-18-21-5-7-22(8-6-21)35(48)39-15-30(44)33(46)34(47)31(45)17-43)26(38)13-23(25)16-40-20-51-19-29(40)36(49)42-12-11-41(24-9-10-24)27-3-1-2-4-28(27)42/h1-8,13-14,24,29-31,33-34,43-47H,9-12,15-20H2,(H,39,48)/t29-,30-,31+,33+,34+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.30	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					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 (Mus musculus)	BDBM50399969 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/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)	BDBM50459096 (CHEMBL4217797) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C33H45Cl2N5O7S/c34-23-14-21(24(35)13-20(23)5-3-4-10-36-33(47)37-15-28(42)30(44)31(45)29(43)17-41)16-38-19-48-18-27(38)32(46)40-12-11-39(22-8-9-22)25-6-1-2-7-26(25)40/h1-2,6-7,13-14,22,27-31,41-45H,3-5,8-12,15-19H2,(H2,36,37,47)/t27-,28-,29+,30+,31+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459138 (CHEMBL4209799) Show SMILES OC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C33H40Cl2N6O6S/c34-24-14-22(25(35)13-21(24)5-1-4-8-29(42)36-15-30(43)37-16-31(44)38-17-32(45)46)18-39-20-48-19-28(39)33(47)41-12-11-40(23-9-10-23)26-6-2-3-7-27(26)41/h2-3,6-7,13-14,23,28H,1,4-5,8-12,15-20H2,(H,36,42)(H,37,43)(H,38,44)(H,45,46)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					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	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
University of Lille Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay				J Med Chem 60: 4185-4211 (2017) Article DOI: 10.1021/acs.jmedchem.6b01873 BindingDB Entry DOI: 10.7270/Q21838ZP
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003572 (CHEMBL3234870) Show SMILES OC(=O)c1ccc(cc1)-c1ccc(cc1)-c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r| Show InChI InChI=1S/C31H24F3N5O3/c32-31(33,34)30-37-25(23-9-5-21(6-10-23)22-7-11-24(12-8-22)29(41)42)17-27(38-30)39-16-14-26(39)28(40)36-15-13-19-1-3-20(18-35)4-2-19/h1-12,17,26H,13-16H2,(H,36,40)(H,41,42)/t26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003568 (CHEMBL3234583) Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1 |r| Show InChI InChI=1S/C31H31F3N6O4/c32-31(33,34)30-37-26(39-14-10-24(11-15-39)44-23-7-5-21(6-8-23)17-28(41)42)18-27(38-30)40-16-12-25(40)29(43)36-13-9-20-1-3-22(19-35)4-2-20/h1-8,18,24-25H,9-17H2,(H,36,43)(H,41,42)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003567 (CHEMBL3234582) Show SMILES OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CCC[C@H](C2)C(=O)NCCc2ccc(cc2)C#N)cc1 |r| Show InChI InChI=1S/C33H35F3N6O4/c34-33(35,36)32-39-28(41-16-12-27(13-17-41)46-26-9-7-23(8-10-26)18-30(43)44)19-29(40-32)42-15-1-2-25(21-42)31(45)38-14-11-22-3-5-24(20-37)6-4-22/h3-10,19,25,27H,1-2,11-18,21H2,(H,38,45)(H,43,44)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003287 (CHEMBL3234577) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r| Show InChI InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459136 (CHEMBL4204655) Show SMILES CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C34H46Cl2N4O7S/c1-37(17-29(42)32(45)33(46)30(43)18-41)31(44)9-5-2-6-21-14-25(36)22(15-24(21)35)16-38-20-48-19-28(38)34(47)40-13-12-39(23-10-11-23)26-7-3-4-8-27(26)40/h3-4,7-8,14-15,23,28-30,32-33,41-43,45-46H,2,5-6,9-13,16-20H2,1H3/t28-,29-,30+,32+,33+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459141 (CHEMBL4212707) Show SMILES OC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CCC(NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(O)=O)C(=O)NCC(O)=O)NC(=O)CCC(NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(O)=O |r| Show InChI InChI=1S/C74H90Cl4N12O16S4/c75-49-31-45(35-85-41-107-39-61(85)71(101)89-27-25-87(47-17-18-47)57-11-3-5-13-59(57)89)51(77)29-43(49)9-1-7-15-63(91)81-53(73(103)104)21-23-65(93)83-55(69(99)79-33-67(95)96)37-109-110-38-56(70(100)80-34-68(97)98)84-66(94)24-22-54(74(105)106)82-64(92)16-8-2-10-44-30-52(78)46(32-50(44)76)36-86-42-108-40-62(86)72(102)90-28-26-88(48-19-20-48)58-12-4-6-14-60(58)90/h3-6,11-14,29-32,47-48,53-56,61-62H,1-2,7-10,15-28,33-42H2,(H,79,99)(H,80,100)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,95,96)(H,97,98)(H,103,104)(H,105,106)/t53?,54?,55-,56-,61-,62-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459127 (CHEMBL4209669) Show SMILES Cn1c(SCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)ncc1C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |r| Show InChI InChI=1S/C34H42Cl2N6O7S2/c1-39-26(32(48)37-13-28(44)30(46)31(47)29(45)15-43)12-38-34(39)51-16-20-11-22(35)19(10-23(20)36)14-40-18-50-17-27(40)33(49)42-9-8-41(21-6-7-21)24-4-2-3-5-25(24)42/h2-5,10-12,21,27-31,43-47H,6-9,13-18H2,1H3,(H,37,48)/t27-,28-,29+,30+,31+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50399968 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.10	n/a	n/a	n/a	n/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)	BDBM50399967 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.30	n/a	n/a	n/a	n/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)	BDBM50019475 (CHEMBL3290716) Show SMILES Cc1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)cc12 Show InChI InChI=1S/C26H23N3O3/c1-17-16-31-24-9-8-19(14-20(17)24)32-25-10-11-27-15-21(25)26(30)29-13-12-28(18-6-7-18)22-4-2-3-5-23(22)29/h2-5,8-11,14-16,18H,6-7,12-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.40	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay				Eur J Med Chem 82: 1-15 (2014) Article DOI: 10.1016/j.ejmech.2014.05.031 BindingDB Entry DOI: 10.7270/Q2F76F4H
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459145 (CHEMBL4207707) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)nc1 |r| Show InChI InChI=1S/C35H41Cl2N5O8S/c36-24-12-31(50-17-22-6-5-20(13-38-22)34(48)39-14-29(44)32(46)33(47)30(45)16-43)25(37)11-21(24)15-40-19-51-18-28(40)35(49)42-10-9-41(23-7-8-23)26-3-1-2-4-27(26)42/h1-6,11-13,23,28-30,32-33,43-47H,7-10,14-19H2,(H,39,48)/t28-,29-,30+,32+,33+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459140 (CHEMBL4218746) Show SMILES OP(O)(=O)CN1CCN(CC1)C(=O)NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C33H45Cl2N6O5PS/c34-27-19-25(20-39-23-48-21-31(39)32(42)41-17-16-40(26-9-10-26)29-7-3-4-8-30(29)41)28(35)18-24(27)6-2-1-5-11-36-33(43)38-14-12-37(13-15-38)22-47(44,45)46/h3-4,7-8,18-19,26,31H,1-2,5-6,9-17,20-23H2,(H,36,43)(H2,44,45,46)/t31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003336 (CHEMBL3234565) Show SMILES CN1CCN(CC1)c1cc(nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(F)(F)F |r| Show InChI InChI=1S/C25H30F3N7O/c1-33-11-13-34(14-12-33)22-15-21(25(26,27)28)31-24(32-22)35-10-2-3-20(17-35)23(36)30-9-8-18-4-6-19(16-29)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,30,36)/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003561 (CHEMBL3234571) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N |r| Show InChI InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50399962 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.20	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115972 BindingDB Entry DOI: 10.7270/Q2XP78KG
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459124 (CHEMBL4209927) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C33H44Cl2N4O7S/c34-23-14-21(24(35)13-20(23)5-1-4-8-30(43)36-15-28(41)31(44)32(45)29(42)17-40)16-37-19-47-18-27(37)33(46)39-12-11-38(22-9-10-22)25-6-2-3-7-26(25)39/h2-3,6-7,13-14,22,27-29,31-32,40-42,44-45H,1,4-5,8-12,15-19H2,(H,36,43)/t27-,28-,29+,31+,32+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.20	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003291 (CHEMBL3234579) Show SMILES CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(nc1)C#N |r| Show InChI InChI=1S/C23H27F3N8O/c1-2-32-9-11-33(12-10-32)19-13-20(31-22(30-19)23(24,25)26)34-8-6-18(34)21(35)28-7-5-16-3-4-17(14-27)29-15-16/h3-4,13,15,18H,2,5-12H2,1H3,(H,28,35)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459130 (CHEMBL4218315) Show SMILES CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C34H47Cl2N5O7S/c1-38(17-29(43)31(45)32(46)30(44)18-42)34(48)37-11-5-4-6-21-14-25(36)22(15-24(21)35)16-39-20-49-19-28(39)33(47)41-13-12-40(23-9-10-23)26-7-2-3-8-27(26)41/h2-3,7-8,14-15,23,28-32,42-46H,4-6,9-13,16-20H2,1H3,(H,37,48)/t28-,29-,30+,31+,32+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459159 (CHEMBL4204919) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(O)=O |r| Show InChI InChI=1S/C33H42Cl2N4O8S/c34-22-14-20(23(35)13-19(22)5-1-4-8-28(42)36-29(33(46)47)31(44)30(43)27(41)16-40)15-37-18-48-17-26(37)32(45)39-12-11-38(21-9-10-21)24-6-2-3-7-25(24)39/h2-3,6-7,13-14,21,26-27,29-31,40-41,43-44H,1,4-5,8-12,15-18H2,(H,36,42)(H,46,47)/t26-,27+,29+,30+,31+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459094 (CHEMBL4206078) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)NCCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl |r| Show InChI InChI=1S/C34H47Cl2N5O7S/c35-24-15-22(17-39-20-49-19-28(39)33(47)41-13-12-40(23-9-10-23)26-7-3-4-8-27(26)41)25(36)14-21(24)6-2-1-5-11-37-34(48)38-16-29(43)31(45)32(46)30(44)18-42/h3-4,7-8,14-15,23,28-32,42-46H,1-2,5-6,9-13,16-20H2,(H2,37,38,48)/t28-,29-,30+,31+,32+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003283 (CHEMBL3234575) Show SMILES CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H]1C(=O)NCCc1ccc(cc1)C#N |r| Show InChI InChI=1S/C24H28F3N7O/c1-32-11-13-33(14-12-32)20-15-21(31-23(30-20)24(25,26)27)34-10-2-3-19(34)22(35)29-9-8-17-4-6-18(16-28)7-5-17/h4-7,15,19H,2-3,8-14H2,1H3,(H,29,35)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50003566 (CHEMBL3234581) Show SMILES CC1(CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(O)=O |r| Show InChI InChI=1S/C27H31F3N6O3/c1-26(25(38)39)9-13-35(14-10-26)21-15-22(34-24(33-21)27(28,29)30)36-12-2-3-20(17-36)23(37)32-11-8-18-4-6-19(16-31)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,32,37)(H,38,39)/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay				J Med Chem 57: 3263-82 (2014) Article DOI: 10.1021/jm401731q BindingDB Entry DOI: 10.7270/Q2H41SZ3
					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 (Mus musculus)	BDBM50459157 (CHEMBL4217133) Show SMILES C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl)C(O)=O |r| Show InChI InChI=1S/C36H46Cl2N6O6S/c1-21(33(46)40-22(2)34(47)41-23(3)36(49)50)39-32(45)11-7-4-8-24-16-28(38)25(17-27(24)37)18-42-20-51-19-31(42)35(48)44-15-14-43(26-12-13-26)29-9-5-6-10-30(29)44/h5-6,9-10,16-17,21-23,26,31H,4,7-8,11-15,18-20H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)(H,49,50)/t21-,22-,23-,31+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50459126 (CHEMBL4216584) Show SMILES OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC(=O)c1ccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)nc1 |r| Show InChI InChI=1S/C35H41Cl2N5O8S/c36-24-12-22(17-50-31-8-5-20(13-38-31)34(48)39-14-29(44)32(46)33(47)30(45)16-43)25(37)11-21(24)15-40-19-51-18-28(40)35(49)42-10-9-41(23-6-7-23)26-3-1-2-4-27(26)42/h1-5,8,11-13,23,28-30,32-33,43-47H,6-7,9-10,14-19H2,(H,39,48)/t28-,29-,30+,32+,33+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Ardelyx, Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay				J Med Chem 61: 7589-7613 (2018) Article DOI: 10.1021/acs.jmedchem.8b00308 BindingDB Entry DOI: 10.7270/Q2B56NCH
					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	Article PubMed	n/a	n/a	n/a	n/a	4.10	n/a	n/a	n/a	n/a
University of Lille Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay				J Med Chem 60: 4185-4211 (2017) Article DOI: 10.1021/acs.jmedchem.6b01873 BindingDB Entry DOI: 10.7270/Q21838ZP
					More data for this Ligand-Target Pair

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