Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50039179   

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
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320709 (5-(4-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...) Show SMILES COc1ccc2n(C(=O)c3ccc(F)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3	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	5.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320705 (5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...) Show SMILES COc1ccc2n(C(=O)c3ccccc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C34H37FN2O5/c1-39-27-9-10-31-29(22-27)30-23-36(15-11-32(30)37(31)33(38)24-7-4-3-5-8-24)14-6-16-42-28-20-25(19-26(35)21-28)34(40-2)12-17-41-18-13-34/h3-5,7-10,19-22H,6,11-18,23H2,1-2H3	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	7.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320712 (5-(4-Bromobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytetr...) Show SMILES COc1ccc2n(C(=O)c3ccc(Br)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C34H36BrFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3	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	8.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320703 (5-Benzoyl-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4...) Show SMILES COc1ccc2n(C(=O)c3ccccc3)c3CCNCc3c2c1 Show InChI InChI=1S/C19H18N2O2/c1-23-14-7-8-17-15(11-14)16-12-20-10-9-18(16)21(17)19(22)13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3	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	8.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320711 (2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...) Show SMILES COc1ccc2n(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C34H34Cl3FN2O5/c1-42-24-4-5-30-26(19-24)27-20-39(10-6-31(27)40(30)33(41)32-28(36)16-22(35)17-29(32)37)9-3-11-45-25-15-21(14-23(38)18-25)34(43-2)7-12-44-13-8-34/h4-5,14-19H,3,6-13,20H2,1-2H3	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	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320706 (5-Benzoyl-2-{3-[3-fluoro-5-(4-methoxytetrahydro-4H...) Show SMILES COC1(CCOCC1)c1cc(F)cc(OCCCN2CCc3c(C2)c2ccccc2n3C(=O)c2ccccc2)c1 Show InChI InChI=1S/C33H35FN2O4/c1-38-33(13-18-39-19-14-33)25-20-26(34)22-27(21-25)40-17-7-15-35-16-12-31-29(23-35)28-10-5-6-11-30(28)36(31)32(37)24-8-3-2-4-9-24/h2-6,8-11,20-22H,7,12-19,23H2,1H3	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	1.02E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320714 (2-{3-[3-Fluoro-5-(4-methoxytetrahydro-4H-4-pyranyl...) Show SMILES COc1ccc2n(Cc3ccc(cc3)S(C)(=O)=O)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C35H41FN2O6S/c1-41-28-7-10-33-31(22-28)32-24-37(15-11-34(32)38(33)23-25-5-8-30(9-6-25)45(3,39)40)14-4-16-44-29-20-26(19-27(36)21-29)35(42-2)12-17-43-18-13-35/h5-10,19-22H,4,11-18,23-24H2,1-3H3	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	1.09E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320707 (5-(2-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...) Show SMILES COc1ccc2n(C(=O)c3ccccc3F)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C34H36F2N2O5/c1-40-25-8-9-31-28(21-25)29-22-37(14-10-32(29)38(31)33(39)27-6-3-4-7-30(27)36)13-5-15-43-26-19-23(18-24(35)20-26)34(41-2)11-16-42-17-12-34/h3-4,6-9,18-21H,5,10-17,22H2,1-2H3	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	1.26E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320710 (5-(4-Chlorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C34H36ClFN2O5/c1-40-27-8-9-31-29(21-27)30-22-37(14-10-32(30)38(31)33(39)23-4-6-25(35)7-5-23)13-3-15-43-28-19-24(18-26(36)20-28)34(41-2)11-16-42-17-12-34/h4-9,18-21H,3,10-17,22H2,1-2H3	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	1.98E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50320708 (5-(3-Fluorobenzoyl)-2-{3-[3-fluoro-5-(4-methoxytet...) Show SMILES COc1ccc2n(C(=O)c3cccc(F)c3)c3CCN(CCCOc4cc(F)cc(c4)C4(CCOCC4)OC)Cc3c2c1 Show InChI InChI=1S/C34H36F2N2O5/c1-40-27-7-8-31-29(21-27)30-22-37(13-9-32(30)38(31)33(39)23-5-3-6-25(35)17-23)12-4-14-43-28-19-24(18-26(36)20-28)34(41-2)10-15-42-16-11-34/h3,5-8,17-21H,4,9-16,22H2,1-2H3	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	3.57E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Lille-Nord de France Curated by ChEMBL					Assay Description Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method				Bioorg Med Chem 18: 3910-24 (2010) Article DOI: 10.1016/j.bmc.2010.04.034 BindingDB Entry DOI: 10.7270/Q28K7B16
					More data for this Ligand-Target Pair