Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with all data for entry = 50042580   

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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at GST-tagged human FXR assessed as binding of receptor to cofactor by TRF method				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at human FXR assessed as ligand dependent binding of cofactor to the receptor-ligand complex by TRF method				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50414955 (CHEMBL576138) Show SMILES CN(C(=O)c1c(C)onc1-c1ccccc1Cl)c1ccc(C)c(Cl)c1 Show InChI InChI=1S/C19H16Cl2N2O2/c1-11-8-9-13(10-16(11)21)23(3)19(24)17-12(2)25-22-18(17)14-6-4-5-7-15(14)20/h4-10H,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	316	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428094 (CHEMBL2331643) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C19H23N5O2/c1-2-21-19-22-15-10-11-24(12-14(15)17(23-19)18(20)26)16(25)9-8-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H2,20,26)(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	257	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428099 (CHEMBL2331645) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(CC)cc1 Show InChI InChI=1S/C21H27N5O2/c1-3-14-5-7-15(8-6-14)9-10-18(27)26-12-11-17-16(13-26)19(20(22)28)25-21(24-17)23-4-2/h5-8H,3-4,9-13H2,1-2H3,(H2,22,28)(H,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	215	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid | CHEMBL5676...) Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r| Show InChI InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	166	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428095 (CHEMBL2331646) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)C Show InChI InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	158	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428100 (CHEMBL2331650) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(CC(F)(F)F)cc1 Show InChI InChI=1S/C21H24F3N5O2/c1-2-26-20-27-16-9-10-29(12-15(16)18(28-20)19(25)31)17(30)8-7-13-3-5-14(6-4-13)11-21(22,23)24/h3-6H,2,7-12H2,1H3,(H2,25,31)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	154	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50327516 (2-(4-bromophenyl)-N-((7-methoxy-2-(thiophen-3-yl)q...) Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1 Show InChI InChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	154	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	147	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human recombinant TGR5 expressed in NCI-H716 cells assessed as increase in intracellular cAMP measured after 1 hr				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428102 (CHEMBL2331651) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)(F)F Show InChI InChI=1S/C21H25F2N5O2/c1-3-25-20-26-16-10-11-28(12-15(16)18(27-20)19(24)30)17(29)9-6-13-4-7-14(8-5-13)21(2,22)23/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	146	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428098 (CHEMBL2331647) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC)cc1 Show InChI InChI=1S/C20H25N5O3/c1-3-22-20-23-16-10-11-25(12-15(16)18(24-20)19(21)27)17(26)9-6-13-4-7-14(28-2)8-5-13/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,21,27)(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	137	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428103 (CHEMBL2331654) Show SMILES CCOc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H21F3N4O4/c1-2-30-19-25-15-9-10-27(11-14(15)17(26-19)18(24)29)16(28)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	112	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 in human PBMC cells assessed as increase in intracellular cAMP measured after 1 hr by human whole blood assay				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428104 (CHEMBL2331653) Show SMILES CCc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H21F3N4O3/c1-2-16-25-15-9-10-27(11-14(15)18(26-16)19(24)29)17(28)8-5-12-3-6-13(7-4-12)30-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	83	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428096 (CHEMBL2331644) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(C)cc1 Show InChI InChI=1S/C20H25N5O2/c1-3-22-20-23-16-10-11-25(12-15(16)18(24-20)19(21)27)17(26)9-8-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H2,21,27)(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	78	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	75	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428105 (CHEMBL2331649) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(SC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O2S/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	48	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50415428 (CHEMBL604131) Show SMILES CCc1nnn(c1C(=O)N(C)c1ccc(Cl)cc1)-c1ccccc1 Show InChI InChI=1S/C18H17ClN4O/c1-3-16-17(23(21-20-16)15-7-5-4-6-8-15)18(24)22(2)14-11-9-13(19)10-12-14/h4-12H,3H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	47	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428106 (CHEMBL2331655) Show SMILES NC(=O)c1nc(nc2CCN(Cc12)C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC1 Show InChI InChI=1S/C21H21F3N4O3/c22-21(23,24)31-14-6-1-12(2-7-14)3-8-17(29)28-10-9-16-15(11-28)18(19(25)30)27-20(26-16)13-4-5-13/h1-2,6-7,13H,3-5,8-11H2,(H2,25,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	43	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428097 (CHEMBL2331652) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(nc1)C(C)(F)F Show InChI InChI=1S/C20H24F2N6O2/c1-3-24-19-26-14-8-9-28(11-13(14)17(27-19)18(23)30)16(29)7-5-12-4-6-15(25-10-12)20(2,21)22/h4,6,10H,3,5,7-9,11H2,1-2H3,(H2,23,30)(H,24,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	43	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50414955 (CHEMBL576138) Show SMILES CN(C(=O)c1c(C)onc1-c1ccccc1Cl)c1ccc(C)c(Cl)c1 Show InChI InChI=1S/C19H16Cl2N2O2/c1-11-8-9-13(10-16(11)21)23(3)19(24)17-12(2)25-22-18(17)14-6-4-5-7-15(14)20/h4-10H,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428099 (CHEMBL2331645) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(CC)cc1 Show InChI InChI=1S/C21H27N5O2/c1-3-14-5-7-15(8-6-14)9-10-18(27)26-12-11-17-16(13-26)19(20(22)28)25-21(24-17)23-4-2/h5-8H,3-4,9-13H2,1-2H3,(H2,22,28)(H,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.20	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428100 (CHEMBL2331650) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(CC(F)(F)F)cc1 Show InChI InChI=1S/C21H24F3N5O2/c1-2-26-20-27-16-9-10-29(12-15(16)18(28-20)19(25)31)17(30)8-7-13-3-5-14(6-4-13)11-21(22,23)24/h3-6H,2,7-12H2,1H3,(H2,25,31)(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.70	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428095 (CHEMBL2331646) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)C Show InChI InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428103 (CHEMBL2331654) Show SMILES CCOc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H21F3N4O4/c1-2-30-19-25-15-9-10-27(11-14(15)17(26-19)18(24)29)16(28)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.30	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428106 (CHEMBL2331655) Show SMILES NC(=O)c1nc(nc2CCN(Cc12)C(=O)CCc1ccc(OC(F)(F)F)cc1)C1CC1 Show InChI InChI=1S/C21H21F3N4O3/c22-21(23,24)31-14-6-1-12(2-7-14)3-8-17(29)28-10-9-16-15(11-28)18(19(25)30)27-20(26-16)13-4-5-13/h1-2,6-7,13H,3-5,8-11H2,(H2,25,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.80	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428102 (CHEMBL2331651) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)(F)F Show InChI InChI=1S/C21H25F2N5O2/c1-3-25-20-26-16-10-11-28(12-15(16)18(27-20)19(24)30)17(29)9-6-13-4-7-14(8-5-13)21(2,22)23/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428101 (CHEMBL2331648) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O3/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia 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
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428104 (CHEMBL2331653) Show SMILES CCc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C20H21F3N4O3/c1-2-16-25-15-9-10-27(11-14(15)18(26-16)19(24)29)17(28)8-5-12-3-6-13(7-4-12)30-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia 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
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428105 (CHEMBL2331649) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(SC(F)(F)F)cc1 Show InChI InChI=1S/C20H22F3N5O2S/c1-2-25-19-26-15-9-10-28(11-14(15)17(27-19)18(24)30)16(29)8-5-12-3-6-13(7-4-12)31-20(21,22)23/h3-4,6-7H,2,5,8-11H2,1H3,(H2,24,30)(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50415428 (CHEMBL604131) Show SMILES CCc1nnn(c1C(=O)N(C)c1ccc(Cl)cc1)-c1ccccc1 Show InChI InChI=1S/C18H17ClN4O/c1-3-16-17(23(21-20-16)15-7-5-4-6-8-15)18(24)22(2)14-11-9-13(19)10-12-14/h4-12H,3H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.42E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428098 (CHEMBL2331647) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(OC)cc1 Show InChI InChI=1S/C20H25N5O3/c1-3-22-20-23-16-10-11-25(12-15(16)18(24-20)19(21)27)17(26)9-6-13-4-7-14(28-2)8-5-13/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,21,27)(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.43E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428097 (CHEMBL2331652) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(nc1)C(C)(F)F Show InChI InChI=1S/C20H24F2N6O2/c1-3-24-19-26-14-8-9-28(11-13(14)17(27-19)18(23)30)16(29)7-5-12-4-6-15(25-10-12)20(2,21)22/h4,6,10H,3,5,7-9,11H2,1-2H3,(H2,23,30)(H,24,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.99E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50327516 (2-(4-bromophenyl)-N-((7-methoxy-2-(thiophen-3-yl)q...) Show SMILES COc1ccc2cc(CNCCc3ccc(Br)cc3)c(nc2c1)-c1ccsc1 Show InChI InChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.22E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428096 (CHEMBL2331644) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(C)cc1 Show InChI InChI=1S/C20H25N5O2/c1-3-22-20-23-16-10-11-25(12-15(16)18(24-20)19(21)27)17(26)9-8-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3,(H2,21,27)(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.78E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Rattus norvegicus)	BDBM50428095 (CHEMBL2331646) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)C Show InChI InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.93E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at rat TGR5 expressed in deoxycycline-induced CHO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF com...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50300199 (6alpha-ethyl-23(S)-methyl-cholic acid | CHEMBL5676...) Show SMILES CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(O)=O)[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 |r| Show InChI InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	5.54E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair				3D Structure (crystal)
G-protein coupled bile acid receptor 1 (Homo sapiens (Human))	BDBM50428094 (CHEMBL2331643) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C19H23N5O2/c1-2-21-19-22-15-10-11-24(12-14(15)17(23-19)18(20)26)16(25)9-8-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H2,20,26)(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.32E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF co...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair
G-protein coupled bile acid receptor 1 (Mus musculus)	BDBM50428095 (CHEMBL2331646) Show SMILES CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccc(cc1)C(C)C Show InChI InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.62E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at mouse TGR5 expressed in deoxycycline-induced CHO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF c...				ACS Med Chem Lett 4: 63-8 (2013) Article DOI: 10.1021/ml300277t BindingDB Entry DOI: 10.7270/Q2NP25R3
					More data for this Ligand-Target Pair