Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'raval' and Initial = 's'   

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
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50535447 (CHEMBL4453318) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(48.67,-21.36,;48.68,-22.9,;47.35,-23.68,;47.35,-25.22,;46.01,-25.99,;46.01,-27.53,;47.34,-28.29,;47.35,-29.83,;46.01,-30.61,;44.67,-29.83,;43.21,-30.31,;42.3,-29.07,;43.2,-27.83,;44.67,-28.3,;48.68,-25.99,;50.02,-25.22,;50.01,-23.67,;51.34,-22.89,;51.33,-21.36,;49.99,-20.59,;52.67,-20.58,;52.67,-19.04,;54,-21.35,;54,-22.89,;55.33,-23.66,;52.67,-23.66,;52.68,-25.2,)| Show InChI InChI=1S/C20H17N3O4/c1-11-10-13(27-19-15-7-9-26-16(15)6-8-21-19)4-5-14(11)17-12(2)18(24)22-20(25)23(17)3/h4-10H,1-3H3,(H,22,24,25)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting based compe...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM86282 (6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...) Show SMILES Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1 Show InChI InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting based compe...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM160875 (US10093655, Example 45 | US11014909, Example 45 | ...) Show SMILES Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5,;-3.33,-3.47,;-4.67,-2.69,;-6,-3.47,;-7.34,-2.69,;-6,-5,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;3.33,3.47,;2,4.23,;4.67,4.23,;4.67,5.78,;6,3.47,;6,1.93,;7.34,1.15,;4.67,1.15,;4.67,-.38,)| Show InChI InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting based compe...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50535448 (CHEMBL4469983) Show SMILES Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3occc23)cc1F |(54.06,-8.22,;54.05,-6.68,;55.38,-5.9,;55.37,-4.36,;54.02,-3.6,;54.01,-2.06,;52.7,-4.38,;51.36,-3.62,;52.71,-5.91,;51.39,-6.69,;50.04,-5.93,;48.71,-6.71,;48.73,-8.24,;47.4,-9.01,;47.41,-10.55,;48.74,-11.32,;48.75,-12.87,;47.41,-13.64,;46.07,-12.87,;44.61,-13.34,;43.7,-12.1,;44.61,-10.85,;46.08,-11.33,;50.06,-9.01,;51.39,-8.23,;52.73,-9,)| Show InChI InChI=1S/C19H14FN3O3/c1-10-17(11(2)22-23-18(10)24)13-4-3-12(9-15(13)20)26-19-14-6-8-25-16(14)5-7-21-19/h3-9H,1-2H3,(H,23,24)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting based compe...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50226179 ((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...) Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50226179 ((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...) Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50226179 ((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...) Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	475	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.99E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50226179 ((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...) Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50226179 ((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...) Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50226179 ((+)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-...) Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1 |c:10| Show InChI InChI=1S/C20H19Cl3N4O2/c21-14-3-1-13(2-4-14)19-12-17(20(28)25-26-7-9-29-10-8-26)24-27(19)18-6-5-15(22)11-16(18)23/h1-6,11,19H,7-10,12H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.64E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]WIN552122 from human recombinant CB2 receptor expressed in CHOK1 cells				J Med Chem 50: 5951-66 (2007) Article DOI: 10.1021/jm061490u BindingDB Entry DOI: 10.7270/Q2Q81CTK
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18869 (2-{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenox...) Show SMILES CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O Show InChI InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	4.5	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells by TRE-luciferase assay				Bioorg Med Chem Lett 18: 3919-24 (2008) Article DOI: 10.1016/j.bmcl.2008.06.038 BindingDB Entry DOI: 10.7270/Q2CZ36ZV
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50523450 (CHEMBL4437012) Show SMILES Cc1cnnc(C)c1-c1ccc(Oc2nccc3occc23)cc1C |(41.44,-20.14,;42.78,-20.9,;44.1,-20.13,;45.45,-20.89,;45.45,-22.43,;44.12,-23.21,;44.13,-24.75,;42.79,-22.44,;41.46,-23.21,;41.47,-24.75,;40.13,-25.53,;38.81,-24.75,;37.47,-25.53,;37.48,-27.07,;38.81,-27.83,;38.82,-29.38,;37.48,-30.15,;36.15,-29.38,;34.67,-29.86,;33.77,-28.6,;34.68,-27.35,;36.15,-27.83,;38.79,-23.22,;40.12,-22.45,;40.11,-20.91,)| Show InChI InChI=1S/C20H17N3O2/c1-12-10-15(25-20-17-7-9-24-18(17)6-8-21-20)4-5-16(12)19-13(2)11-22-23-14(19)3/h4-11H,1-3H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on beta-arrestin2 recruitment by PRESTO-Tango beta-arrestin2 rec...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50251497 (3-(4-(3-tert-butyl-4-hydroxyphenoxy)-3,5-dichlorop...) Show SMILES CC(C)(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O Show InChI InChI=1S/C20H17Cl2NO5/c1-20(2,3)11-8-10(4-5-14(11)24)28-19-12(21)6-9(7-13(19)22)23-15-16(25)18(27)17(15)26/h4-8,23-25H,1-3H3	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	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells by TRE-luciferase assay				Bioorg Med Chem Lett 18: 3919-24 (2008) Article DOI: 10.1016/j.bmcl.2008.06.038 BindingDB Entry DOI: 10.7270/Q2CZ36ZV
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50251496 (3-(3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)ph...) Show SMILES CC(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O Show InChI InChI=1S/C19H15Cl2NO5/c1-8(2)11-7-10(3-4-14(11)23)27-19-12(20)5-9(6-13(19)21)22-15-16(24)18(26)17(15)25/h3-8,22-24H,1-2H3	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	n/a	n/a	222	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells by TRE-luciferase assay				Bioorg Med Chem Lett 18: 3919-24 (2008) Article DOI: 10.1016/j.bmcl.2008.06.038 BindingDB Entry DOI: 10.7270/Q2CZ36ZV
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50251497 (3-(4-(3-tert-butyl-4-hydroxyphenoxy)-3,5-dichlorop...) Show SMILES CC(C)(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O Show InChI InChI=1S/C20H17Cl2NO5/c1-20(2,3)11-8-10(4-5-14(11)24)28-19-12(21)6-9(7-13(19)22)23-15-16(25)18(27)17(15)26/h4-8,23-25H,1-3H3	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	n/a	n/a	317	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells by TRE-luciferase assay				Bioorg Med Chem Lett 18: 3919-24 (2008) Article DOI: 10.1016/j.bmcl.2008.06.038 BindingDB Entry DOI: 10.7270/Q2CZ36ZV
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50251496 (3-(3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)ph...) Show SMILES CC(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O Show InChI InChI=1S/C19H15Cl2NO5/c1-8(2)11-7-10(3-4-14(11)23)27-19-12(20)5-9(6-13(19)21)22-15-16(24)18(26)17(15)25/h3-8,22-24H,1-2H3	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	n/a	n/a	70	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells by TRE-luciferase assay				Bioorg Med Chem Lett 18: 3919-24 (2008) Article DOI: 10.1016/j.bmcl.2008.06.038 BindingDB Entry DOI: 10.7270/Q2CZ36ZV
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349807 (CHEMBL1813003) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2cccs2)cc1)C(O)=O |r| Show InChI InChI=1S/C20H21NO5S/c1-3-24-17(20(22)23)11-14-6-8-15(9-7-14)25-12-16-13(2)26-19(21-16)18-5-4-10-27-18/h4-10,17H,3,11-12H2,1-2H3,(H,22,23)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.00150	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349808 (CHEMBL1813005) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2sccc2C)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-4-25-18(21(23)24)11-15-5-7-16(8-6-15)26-12-17-14(3)27-20(22-17)19-13(2)9-10-28-19/h5-10,18H,4,11-12H2,1-3H3,(H,23,24)/t18-/m0/s1	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	n/a	n/a	0.000300	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349809 (CHEMBL1813006) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2ccc(C)s2)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-4-25-18(21(23)24)11-15-6-8-16(9-7-15)26-12-17-14(3)27-20(22-17)19-10-5-13(2)28-19/h5-10,18H,4,11-12H2,1-3H3,(H,23,24)/t18-/m0/s1	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	n/a	n/a	0.000200	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349810 (CHEMBL1813007) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2ccc(s2)-c2ccccc2)cc1)C(O)=O |r| Show InChI InChI=1S/C26H25NO5S/c1-3-30-22(26(28)29)15-18-9-11-20(12-10-18)31-16-21-17(2)32-25(27-21)24-14-13-23(33-24)19-7-5-4-6-8-19/h4-14,22H,3,15-16H2,1-2H3,(H,28,29)/t22-/m0/s1	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	n/a	n/a	3	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349811 (CHEMBL1813008) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2cccs2)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-3-25-18(21(23)24)13-15-6-8-16(9-7-15)26-11-10-17-14(2)27-20(22-17)19-5-4-12-28-19/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,23,24)/t18-/m0/s1	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	n/a	n/a	0.0500	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349812 (CHEMBL1813010) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2sccc2C)cc1)C(O)=O |r| Show InChI InChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-5-7-17(8-6-16)27-11-9-18-15(3)28-21(23-18)20-14(2)10-12-29-20/h5-8,10,12,19H,4,9,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1	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	n/a	n/a	0.000100	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349813 (CHEMBL1813011) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(C)s2)cc1)C(O)=O |r| Show InChI InChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-6-8-17(9-7-16)27-12-11-18-15(3)28-21(23-18)20-10-5-14(2)29-20/h5-10,19H,4,11-13H2,1-3H3,(H,24,25)/t19-/m0/s1	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	n/a	n/a	0.0180	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349814 (CHEMBL1813012) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(s2)-c2ccccc2)cc1)C(O)=O |r| Show InChI InChI=1S/C27H27NO5S/c1-3-31-23(27(29)30)17-19-9-11-21(12-10-19)32-16-15-22-18(2)33-26(28-22)25-14-13-24(34-25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,29,30)/t23-/m0/s1	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	n/a	n/a	4.5	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM28681 (5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...) Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1 Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349807 (CHEMBL1813003) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2cccs2)cc1)C(O)=O |r| Show InChI InChI=1S/C20H21NO5S/c1-3-24-17(20(22)23)11-14-6-8-15(9-7-14)25-12-16-13(2)26-19(21-16)18-5-4-10-27-18/h4-10,17H,3,11-12H2,1-2H3,(H,22,23)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0260	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349815 (CHEMBL1813004) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2ccsc2)cc1)C(O)=O |r| Show InChI InChI=1S/C20H21NO5S/c1-3-24-18(20(22)23)10-14-4-6-16(7-5-14)25-11-17-13(2)26-19(21-17)15-8-9-27-12-15/h4-9,12,18H,3,10-11H2,1-2H3,(H,22,23)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349808 (CHEMBL1813005) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2sccc2C)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-4-25-18(21(23)24)11-15-5-7-16(8-6-15)26-12-17-14(3)27-20(22-17)19-13(2)9-10-28-19/h5-10,18H,4,11-12H2,1-3H3,(H,23,24)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0000600	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349809 (CHEMBL1813006) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2ccc(C)s2)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-4-25-18(21(23)24)11-15-6-8-16(9-7-15)26-12-17-14(3)27-20(22-17)19-10-5-13(2)28-19/h5-10,18H,4,11-12H2,1-3H3,(H,23,24)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0000500	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349810 (CHEMBL1813007) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2ccc(s2)-c2ccccc2)cc1)C(O)=O |r| Show InChI InChI=1S/C26H25NO5S/c1-3-30-22(26(28)29)15-18-9-11-20(12-10-18)31-16-21-17(2)32-25(27-21)24-14-13-23(33-24)19-7-5-4-6-8-19/h4-14,22H,3,15-16H2,1-2H3,(H,28,29)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349811 (CHEMBL1813008) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2cccs2)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-3-25-18(21(23)24)13-15-6-8-16(9-7-15)26-11-10-17-14(2)27-20(22-17)19-5-4-12-28-19/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,23,24)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.100	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349816 (CHEMBL1813009) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccsc2)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-3-25-19(21(23)24)12-15-4-6-17(7-5-15)26-10-8-18-14(2)27-20(22-18)16-9-11-28-13-16/h4-7,9,11,13,19H,3,8,10,12H2,1-2H3,(H,23,24)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.90	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349812 (CHEMBL1813010) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2sccc2C)cc1)C(O)=O |r| Show InChI InChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-5-7-17(8-6-16)27-11-9-18-15(3)28-21(23-18)20-14(2)10-12-29-20/h5-8,10,12,19H,4,9,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.0000700	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349813 (CHEMBL1813011) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(C)s2)cc1)C(O)=O |r| Show InChI InChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-6-8-17(9-7-16)27-12-11-18-15(3)28-21(23-18)20-10-5-14(2)29-20/h5-10,19H,4,11-13H2,1-3H3,(H,24,25)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.000310	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM50349814 (CHEMBL1813012) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(s2)-c2ccccc2)cc1)C(O)=O |r| Show InChI InChI=1S/C27H27NO5S/c1-3-31-23(27(29)30)17-19-9-11-21(12-10-19)32-16-15-22-18(2)33-26(28-22)25-14-13-24(34-25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,29,30)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM24566 (2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidi...) Show SMILES Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C Show InChI InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARalpha expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349816 (CHEMBL1813009) Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccsc2)cc1)C(O)=O |r| Show InChI InChI=1S/C21H23NO5S/c1-3-25-19(21(23)24)12-15-4-6-17(7-5-15)26-10-8-18-14(2)27-20(22-18)16-9-11-28-13-16/h4-7,9,11,13,19H,3,8,10,12H2,1-2H3,(H,23,24)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.600	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50349815 (CHEMBL1813004) Show SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)-c2ccsc2)cc1)C(O)=O |r| Show InChI InChI=1S/C20H21NO5S/c1-3-24-18(20(22)23)10-14-4-6-16(7-5-14)25-11-17-13(2)26-19(21-17)15-8-9-27-12-15/h4-9,12,18H,3,10-11H2,1-2H3,(H,22,23)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a
Zydus Research Centre Curated by ChEMBL					Assay Description Transactivation of human PPARgamma expressed in human HepG2 cells cotransfected with PPRE3-TK-Luc by luciferase reporter gene assay				Bioorg Med Chem Lett 21: 3103-9 (2011) Article DOI: 10.1016/j.bmcl.2011.03.020 BindingDB Entry DOI: 10.7270/Q2ZC837H
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM55121 (3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...) Show SMILES NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	0.800	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at D2R (unknown origin) expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gi-cAMP Glosensor...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50018958 (CHEBI:75401 | QUINPIROLE) Show SMILES [H][C@]12CCCN(CCC)[C@]1([H])Cc1c[nH]nc1C2 Show InChI InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at D4R (unknown origin) expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gi-cAMP Glosensor...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
D(1B) dopamine receptor (Homo sapiens (Human))	BDBM86282 (6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...) Show SMILES Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1 Show InChI InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.40	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at D5R (unknown origin) expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
D(1B) dopamine receptor (Homo sapiens (Human))	BDBM160875 (US10093655, Example 45 | US11014909, Example 45 | ...) Show SMILES Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(.67,3.47,;.67,1.93,;-.67,1.15,;-.67,-.38,;-2,-1.15,;-2,-2.69,;-.67,-3.47,;-.67,-5,;-2,-5.78,;-3.33,-5,;-3.33,-3.47,;-4.67,-2.69,;-6,-3.47,;-7.34,-2.69,;-6,-5,;.67,-1.15,;2,-.38,;2,1.15,;3.33,1.93,;3.33,3.47,;2,4.23,;4.67,4.23,;4.67,5.78,;6,3.47,;6,1.93,;7.34,1.15,;4.67,1.15,;4.67,-.38,)| Show InChI InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at D5R (unknown origin) expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50535455 (CHEMBL4538358) Show SMILES Cc1c(-c2ccc(Nc3nccc4occc34)nc2)n(C)c(=O)[nH]c1=O Show InChI InChI=1S/C18H15N5O3/c1-10-15(23(2)18(25)22-17(10)24)11-3-4-14(20-9-11)21-16-12-6-8-26-13(12)5-7-19-16/h3-9H,1-2H3,(H,19,20,21)(H,22,24,25)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	450	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor ...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50535447 (CHEMBL4453318) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C |(48.67,-21.36,;48.68,-22.9,;47.35,-23.68,;47.35,-25.22,;46.01,-25.99,;46.01,-27.53,;47.34,-28.29,;47.35,-29.83,;46.01,-30.61,;44.67,-29.83,;43.21,-30.31,;42.3,-29.07,;43.2,-27.83,;44.67,-28.3,;48.68,-25.99,;50.02,-25.22,;50.01,-23.67,;51.34,-22.89,;51.33,-21.36,;49.99,-20.59,;52.67,-20.58,;52.67,-19.04,;54,-21.35,;54,-22.89,;55.33,-23.66,;52.67,-23.66,;52.68,-25.2,)| Show InChI InChI=1S/C20H17N3O4/c1-11-10-13(27-19-15-7-9-26-16(15)6-8-21-19)4-5-14(11)17-12(2)18(24)22-20(25)23(17)3/h4-10H,1-3H3,(H,22,24,25)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	35	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on beta-arrestin2 recruitment by PRESTO-Tango beta-arrestin2 rec...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1B) dopamine receptor (Homo sapiens (Human))	BDBM55121 (3-HYDROXYTYRAMINE HYDROCHLORIDE | 4-(2-aminoethyl)...) Show SMILES NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at D5R (unknown origin) expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50465935 (CHEMBL4277264) Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)| Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor ...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM86282 (6-Chloro-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]az...) Show SMILES Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1 Show InChI InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	4.70	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor ...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM50523450 (CHEMBL4437012) Show SMILES Cc1cnnc(C)c1-c1ccc(Oc2nccc3occc23)cc1C |(41.44,-20.14,;42.78,-20.9,;44.1,-20.13,;45.45,-20.89,;45.45,-22.43,;44.12,-23.21,;44.13,-24.75,;42.79,-22.44,;41.46,-23.21,;41.47,-24.75,;40.13,-25.53,;38.81,-24.75,;37.47,-25.53,;37.48,-27.07,;38.81,-27.83,;38.82,-29.38,;37.48,-30.15,;36.15,-29.38,;34.67,-29.86,;33.77,-28.6,;34.68,-27.35,;36.15,-27.83,;38.79,-23.22,;40.12,-22.45,;40.11,-20.91,)| Show InChI InChI=1S/C20H17N3O2/c1-12-10-15(25-20-17-7-9-24-18(17)6-8-21-20)4-5-16(12)19-13(2)11-22-23-14(19)3/h4-11H,1-3H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	81	n/a	n/a	n/a	n/a
University of Texas Medical Branch Curated by ChEMBL					Assay Description Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor ...				ACS Med Chem Lett 10: 792-799 (2019) Article DOI: 10.1021/acsmedchemlett.9b00050 BindingDB Entry DOI: 10.7270/Q26W9FKV
					More data for this Ligand-Target Pair

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