Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50009623   

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))	BDBM13063 (4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sul...) Show SMILES Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1 Show InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)	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	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM13063 (4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sul...) Show SMILES Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1 Show InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)	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	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					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 PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					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 PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50085702 (4-(5-Hydroxymethyl-3-phenyl-isoxazol-4-yl)-benzene...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(CO)onc1-c1ccccc1 Show InChI InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50085702 (4-(5-Hydroxymethyl-3-phenyl-isoxazol-4-yl)-benzene...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(CO)onc1-c1ccccc1 Show InChI InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 2				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					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	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 1				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM13063 (4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sul...) Show SMILES Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1 Show InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 1				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50085702 (4-(5-Hydroxymethyl-3-phenyl-isoxazol-4-yl)-benzene...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(CO)onc1-c1ccccc1 Show InChI InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.12E+6	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description In Vitro activity of compound against human recombinant Prostaglandin G/H synthase 1				J Med Chem 43: 775-7 (2000) BindingDB Entry DOI: 10.7270/Q2NV9HG1
					More data for this Ligand-Target Pair