Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 8106   

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
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50030474 (Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...) Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)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/h2-9,15H,10-12H2,1H3,(H,20,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	8	-43.0	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233176 (Sodium 8-hydroxy-8-(2-octyloxy-quinolin-3-yl)-oct-...) Show SMILES CCCCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC([O-])=O Show InChI InChI=1S/C25H33NO4/c1-2-3-4-5-8-13-18-30-25-21(19-20-14-11-12-15-22(20)26-25)23(27)16-9-6-7-10-17-24(28)29/h11-12,14-15,19,23,27H,2-5,7-8,10,13,16-18H2,1H3,(H,28,29)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	378	-34.1	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233183 (Sodium 8-hydroxy-8-(6-methoxy-2-pentyloxy-quinolin...) Show SMILES CCCCCOc1nc2ccc(OC)cc2cc1C(O)CC#CCCCC([O-])=O Show InChI InChI=1S/C23H29NO5/c1-3-4-9-14-29-23-19(21(25)10-7-5-6-8-11-22(26)27)16-17-15-18(28-2)12-13-20(17)24-23/h12-13,15-16,21,25H,3-4,6,8-11,14H2,1-2H3,(H,26,27)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	583	-33.1	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50172802 (CHEMBL383607 | Sodium 8-hydroxy-8-(2-pentyloxy-qui...) Show SMILES CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC([O-])=O Show InChI InChI=1S/C22H27NO4/c1-2-3-10-15-27-22-18(16-17-11-8-9-12-19(17)23-22)20(24)13-6-4-5-7-14-21(25)26/h8-9,11-12,16,20,24H,2-3,5,7,10,13-15H2,1H3,(H,25,26)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	947	-32.0	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233180 (Sodium [5-hydroxy-5-(2-pentyloxy-quinolin-3-yl)-pe...) Show SMILES CCCCCOc1nc2ccccc2cc1C(O)CC#CCOCC([O-])=O Show InChI InChI=1S/C21H25NO5/c1-2-3-7-13-27-21-17(14-16-9-4-5-10-18(16)22-21)19(23)11-6-8-12-26-15-20(24)25/h4-5,9-10,14,19,23H,2-3,7,11-13,15H2,1H3,(H,24,25)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.93E+3	-30.3	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233181 (Sodium [5-hydroxy-5-(2-methoxy-quinolin-3-yl)-pent...) Show SMILES COc1nc2ccccc2cc1C(O)CC#CCOCC([O-])=O Show InChI InChI=1S/C17H17NO5/c1-22-17-13(10-12-6-2-3-7-14(12)18-17)15(19)8-4-5-9-23-11-16(20)21/h2-3,6-7,10,15,19H,8-9,11H2,1H3,(H,20,21)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.81E+3	-28.8	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM50172813 (8-Hydroxy-8-(2-pentyloxy-quinolin-3-yl)-oct-5-ynoi...) Show SMILES CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)OC Show InChI InChI=1S/C23H29NO4/c1-3-4-11-16-28-23-19(17-18-12-9-10-13-20(18)24-23)21(25)14-7-5-6-8-15-22(26)27-2/h9-10,12-13,17,21,25H,3-4,6,8,11,14-16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233177 (Sodium 8-hydroxy-8-[2-(3-methoxy-propoxy)-quinolin...) Show SMILES COCCCOc1nc2ccccc2cc1C(O)CC#CCCCC([O-])=O Show InChI InChI=1S/C21H25NO5/c1-26-13-8-14-27-21-17(15-16-9-6-7-10-18(16)22-21)19(23)11-4-2-3-5-12-20(24)25/h6-7,9-10,15,19,23H,3,5,8,11-14H2,1H3,(H,24,25)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233172 (8-Hydroxy-8-(2-octyloxy-quinolin-3-yl)-oct-5-ynoic...) Show SMILES CCCCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)OC Show InChI InChI=1S/C26H35NO4/c1-3-4-5-6-9-14-19-31-26-22(20-21-15-12-13-16-23(21)27-26)24(28)17-10-7-8-11-18-25(29)30-2/h12-13,15-16,20,24,28H,3-6,8-9,11,14,17-19H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233179 (8-Hydroxy-8-(2-pentyloxy-quinolin-3-yl)-oct-5-ynoi...) Show SMILES CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)NCCO Show InChI InChI=1S/C24H32N2O4/c1-2-3-10-17-30-24-20(18-19-11-8-9-12-21(19)26-24)22(28)13-6-4-5-7-14-23(29)25-15-16-27/h8-9,11-12,18,22,27-28H,2-3,5,7,10,13-17H2,1H3,(H,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233182 (8-Hydroxy-8-(2-pentyloxy-benzo[h]quinolin-3-yl)-oc...) Show SMILES CCCCCOc1nc2c(ccc3ccccc23)cc1C(O)CC#CCCCC(=O)OC Show InChI InChI=1S/C27H31NO4/c1-3-4-11-18-32-27-23(24(29)14-7-5-6-8-15-25(30)31-2)19-21-17-16-20-12-9-10-13-22(20)26(21)28-27/h9-10,12-13,16-17,19,24,29H,3-4,6,8,11,14-15,18H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233184 (Sodium 8-hydroxy-8-(2-pentyloxy-benzo[h]quinolin-3...) Show SMILES CCCCCOc1nc2c(ccc3ccccc23)cc1C(O)CC#CCCCC([O-])=O Show InChI InChI=1S/C26H29NO4/c1-2-3-10-17-31-26-22(23(28)13-6-4-5-7-14-24(29)30)18-20-16-15-19-11-8-9-12-21(19)25(20)27-26/h8-9,11-12,15-16,18,23,28H,2-3,5,7,10,13-14,17H2,1H3,(H,29,30)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233175 (Sodium 8-hydroxy-8-(2-methoxy-quinolin-3-yl)-oct-5...) Show SMILES COc1nc2ccccc2cc1C(O)CC#CCCCC([O-])=O Show InChI InChI=1S/C18H19NO4/c1-23-18-14(12-13-8-6-7-9-15(13)19-18)16(20)10-4-2-3-5-11-17(21)22/h6-9,12,16,20H,3,5,10-11H2,1H3,(H,21,22)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233174 (8-Hydroxy-8-[2-(4,4,4-trifluoro-butoxy)-quinolin-3...) Show SMILES COC(=O)CCCC#CCC(O)c1cc2ccccc2nc1OCCCC(F)(F)F Show InChI InChI=1S/C22H24F3NO4/c1-29-20(28)12-5-3-2-4-11-19(27)17-15-16-9-6-7-10-18(16)26-21(17)30-14-8-13-22(23,24)25/h6-7,9-10,15,19,27H,3,5,8,11-14H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233173 (8-Hydroxy-8-[2-(3-methoxy-propoxy)-quinolin-3-yl]-...) Show SMILES COCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)OC Show InChI InChI=1S/C22H27NO5/c1-26-14-9-15-28-22-18(16-17-10-7-8-11-19(17)23-22)20(24)12-5-3-4-6-13-21(25)27-2/h7-8,10-11,16,20,24H,4,6,9,12-15H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM233178 (Sodium 8-hydroxy-8-[2-(4,4,4-trifluoro-butoxy)-qui...) Show SMILES OC(CC#CCCCC([O-])=O)c1cc2ccccc2nc1OCCCC(F)(F)F Show InChI InChI=1S/C21H22F3NO4/c22-21(23,24)12-7-13-29-20-16(14-15-8-5-6-9-17(15)25-20)18(26)10-3-1-2-4-11-19(27)28/h5-6,8-9,14,18,26H,2,4,7,10-13H2,(H,27,28)/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	>-26.5	n/a	n/a	n/a	n/a	n/a	8.2	4
Université de Rennes 1					Assay Description Binding assays were performed in 96-well plate format, using a classical filtration assay with a human full length PPARγ construct (GST-PPAR LBD...				J Enzyme Inhib Med Chem 25: 653-72 (2010) Article DOI: 10.3109/14756360903468171 BindingDB Entry DOI: 10.7270/Q2HT2N6V
					More data for this Ligand-Target Pair