Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50013938   

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))	BDBM50136106 (4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonam...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1 Show InChI InChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23)	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	50	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
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	54	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 2 (COX-2)				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50136109 (5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-pheny...) Show SMILES [#6]S(=O)(=O)c1ccc(cc1)-c1cc2-[#8]-[#6]-[#8]-c2cc1\[#6]=[#6]-1\[#6]-[#6]-[#6]-[#6]-[#6]-1 Show InChI InChI=1S/C21H22O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-13H,2-6,14H2,1H3	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	70	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 2 (COX-2) by enzyme Assay				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50136108 (5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phen...) Show SMILES [#6]S(=O)(=O)c1ccc(cc1)-c1cc2-[#8]-[#6]-[#8]-c2cc1\[#6]=[#6]-1/[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1 Show InChI InChI=1S/C22H24O4S/c1-27(23,24)19-10-8-17(9-11-19)20-14-22-21(25-15-26-22)13-18(20)12-16-6-4-2-3-5-7-16/h8-14H,2-7,15H2,1H3	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	200	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM22369 (4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11| Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50136107 ((3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-be...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1C(=O)c1cccc(F)c1 Show InChI InChI=1S/C21H15FO5S/c1-28(24,25)16-7-5-13(6-8-16)17-10-19-20(27-12-26-19)11-18(17)21(23)14-3-2-4-15(22)9-14/h2-11H,12H2,1H3	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	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM22369 (4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11| Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					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	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50136105 (5-Benzyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]di...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1 Show InChI InChI=1S/C21H18O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3	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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50136107 ((3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-be...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1C(=O)c1cccc(F)c1 Show InChI InChI=1S/C21H15FO5S/c1-28(24,25)16-7-5-13(6-8-16)17-10-19-20(27-12-26-19)11-18(17)21(23)14-3-2-4-15(22)9-14/h2-11H,12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50136106 (4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonam...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1 Show InChI InChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1)				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM22369 (4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11| Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50136105 (5-Benzyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]di...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1 Show InChI InChI=1S/C21H18O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for in vitro Prostaglandin G/H synthase 1 (COX-1) idetermined in human whole blood by human whole blood assay				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50136106 (4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonam...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1 Show InChI InChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM22369 (4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...) Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11| Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1)				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50136108 (5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phen...) Show SMILES [#6]S(=O)(=O)c1ccc(cc1)-c1cc2-[#8]-[#6]-[#8]-c2cc1\[#6]=[#6]-1/[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1 Show InChI InChI=1S/C22H24O4S/c1-27(23,24)19-10-8-17(9-11-19)20-14-22-21(25-15-26-22)13-18(20)12-16-6-4-2-3-5-7-16/h8-14H,2-7,15H2,1H3	PDB UniProtKB/SwissProt 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
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1)				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50136109 (5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-pheny...) Show SMILES [#6]S(=O)(=O)c1ccc(cc1)-c1cc2-[#8]-[#6]-[#8]-c2cc1\[#6]=[#6]-1\[#6]-[#6]-[#6]-[#6]-[#6]-1 Show InChI InChI=1S/C21H22O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-13H,2-6,14H2,1H3	PDB UniProtKB/SwissProt 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
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1) by enzyme Assay				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	<1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
NitroMed, Inc Curated by ChEMBL					Assay Description Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1)				J Med Chem 46: 5484-504 (2003) Article DOI: 10.1021/jm030268b BindingDB Entry DOI: 10.7270/Q2FX78WK
					More data for this Ligand-Target Pair