Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 3159   

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 alpha (Homo sapiens (Human))	BDBM28802 (2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	97	n/a	4	n/a	n/a	8.0	22
Bristol-Myers Squibb Company					Assay Description For hPPAR alpha, percentage inhibition was calculated relative to unlabeled GW2331, which was used as the active site-specific competitive binder. Fl...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM28800 (2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)-c2ccc(Cl)cc2)c1 Show InChI InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	260	n/a	10	n/a	n/a	8.0	22
Bristol-Myers Squibb Company					Assay Description For hPPAR alpha, percentage inhibition was calculated relative to unlabeled GW2331, which was used as the active site-specific competitive binder. Fl...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM28800 (2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)-c2ccc(Cl)cc2)c1 Show InChI InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.50E+4	n/a	4.10E+3	n/a	n/a	8.0	22
Bristol-Myers Squibb Company					Assay Description For PPARgamma, the percentage inhibition was calculated relative to rosiglitazone, which was used as the active site-specific competitive binder. Flu...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM28802 (2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.50E+4	n/a	4.51E+3	n/a	n/a	8.0	22
Bristol-Myers Squibb Company					Assay Description For PPARgamma, the percentage inhibition was calculated relative to rosiglitazone, which was used as the active site-specific competitive binder. Flu...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Homo sapiens (Human))	BDBM28803 (2-[4-(4-chlorophenoxy)phenoxy]propanoic acid | Clo...) Show SMILES CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)=O Show InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>9.84E+4	n/a	1.16E+4	n/a	n/a	8.0	22
Bristol-Myers Squibb Company					Assay Description For hPPAR alpha, percentage inhibition was calculated relative to unlabeled GW2331, which was used as the active site-specific competitive binder. Fl...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma (Homo sapiens (Human))	BDBM28803 (2-[4-(4-chlorophenoxy)phenoxy]propanoic acid | Clo...) Show SMILES CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)=O Show InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>9.84E+4	n/a	>5.00E+4	n/a	n/a	8.0	22
Bristol-Myers Squibb Company					Assay Description For PPARgamma, the percentage inhibition was calculated relative to rosiglitazone, which was used as the active site-specific competitive binder. Flu...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Mus musculus)	BDBM28802 (2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	145	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Mus musculus)	BDBM28803 (2-[4-(4-chlorophenoxy)phenoxy]propanoic acid | Clo...) Show SMILES CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)=O Show InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.85E+4	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Rattus norvegicus)	BDBM28800 (2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)-c2ccc(Cl)cc2)c1 Show InChI InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	317	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Rattus norvegicus)	BDBM28802 (2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	123	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Mus musculus)	BDBM28800 (2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)-c2ccc(Cl)cc2)c1 Show InChI InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	426	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (Mesocricetus auratus (golden hamster))	BDBM28803 (2-[4-(4-chlorophenoxy)phenoxy]propanoic acid | Clo...) Show SMILES CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)=O Show InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.87E+4	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Mesocricetus auratus (golden hamster))	BDBM28802 (2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	178	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Rattus norvegicus)	BDBM28803 (2-[4-(4-chlorophenoxy)phenoxy]propanoic acid | Clo...) Show SMILES CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(O)=O Show InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.77E+4	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM28802 (2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human))	BDBM28800 (2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)-c2ccc(Cl)cc2)c1 Show InChI InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (Mesocricetus auratus (golden hamster))	BDBM28800 (2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...) Show SMILES COC(=O)N(CC(O)=O)Cc1cccc(OCc2nc(oc2C)-c2ccc(Cl)cc2)c1 Show InChI InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	488	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description EC50 is the concentration of test compounds needed to induce 50% of the maximum luciferase activity in HEK cells transfected with PPAR and Gal4-lucif...				J Pharmacol Exp Ther 327: 716-26 (2008) Article DOI: 10.1124/jpet.108.143271 BindingDB Entry DOI: 10.7270/Q2VD6WT9
					More data for this Ligand-Target Pair				3D Structure (crystal)