Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50013345   

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 (Ovis aries (Sheep))	BDBM50129504 (6-Ethylsulfanyl-3-(4-methanesulfonyl-phenyl)-4-phe...) Show SMILES CCSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	428	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129499 (6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-...) Show SMILES CC(C)c1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C21H20O4S/c1-14(2)19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)26(3,23)24/h4-14H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129496 (3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyr...) Show SMILES Cc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C19H16O4S/c1-13-12-17(14-6-4-3-5-7-14)18(19(20)23-13)15-8-10-16(11-9-15)24(2,21)22/h3-12H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129503 (6-Ethoxy-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyr...) Show SMILES CCOc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C20H18O5S/c1-3-24-18-13-17(14-7-5-4-6-8-14)19(20(21)25-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129502 (6-Ethyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyra...) Show SMILES CCc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C20H18O4S/c1-3-16-13-18(14-7-5-4-6-8-14)19(20(21)24-16)15-9-11-17(12-10-15)25(2,22)23/h4-13H,3H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129497 (6-Isopropoxy-3-(4-methanesulfonyl-phenyl)-4-phenyl...) Show SMILES CC(C)Oc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C21H20O5S/c1-14(2)25-19-13-18(15-7-5-4-6-8-15)20(21(22)26-19)16-9-11-17(12-10-16)27(3,23)24/h4-14H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129498 (3-(4-Methanesulfonyl-phenyl)-6-methylsulfanyl-4-ph...) Show SMILES CSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C19H16O4S2/c1-24-17-12-16(13-6-4-3-5-7-13)18(19(20)23-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129497 (6-Isopropoxy-3-(4-methanesulfonyl-phenyl)-4-phenyl...) Show SMILES CC(C)Oc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C21H20O5S/c1-14(2)25-19-13-18(15-7-5-4-6-8-15)20(21(22)26-19)16-9-11-17(12-10-16)27(3,23)24/h4-14H,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129502 (6-Ethyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyra...) Show SMILES CCc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C20H18O4S/c1-3-16-13-18(14-7-5-4-6-8-14)19(20(21)24-16)15-9-11-17(12-10-15)25(2,22)23/h4-13H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129501 (3-(4-Methanesulfonyl-phenyl)-6-methoxy-4-phenyl-py...) Show SMILES COc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C19H16O5S/c1-23-17-12-16(13-6-4-3-5-7-13)18(19(20)24-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	2.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129501 (3-(4-Methanesulfonyl-phenyl)-6-methoxy-4-phenyl-py...) Show SMILES COc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C19H16O5S/c1-23-17-12-16(13-6-4-3-5-7-13)18(19(20)24-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129500 (6-Isopropylsulfanyl-3-(4-methanesulfonyl-phenyl)-4...) Show SMILES CC(C)Sc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C21H20O4S2/c1-14(2)26-19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)27(3,23)24/h4-14H,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129498 (3-(4-Methanesulfonyl-phenyl)-6-methylsulfanyl-4-ph...) Show SMILES CSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C19H16O4S2/c1-24-17-12-16(13-6-4-3-5-7-13)18(19(20)23-17)14-8-10-15(11-9-14)25(2,21)22/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50129500 (6-Isopropylsulfanyl-3-(4-methanesulfonyl-phenyl)-4...) Show SMILES CC(C)Sc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C21H20O4S2/c1-14(2)26-19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)27(3,23)24/h4-14H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 2				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129503 (6-Ethoxy-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyr...) Show SMILES CCOc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C20H18O5S/c1-3-24-18-13-17(14-7-5-4-6-8-14)19(20(21)25-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129499 (6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-...) Show SMILES CC(C)c1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C21H20O4S/c1-14(2)19-13-18(15-7-5-4-6-8-15)20(21(22)25-19)16-9-11-17(12-10-16)26(3,23)24/h4-14H,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.42E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129504 (6-Ethylsulfanyl-3-(4-methanesulfonyl-phenyl)-4-phe...) Show SMILES CCSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.86E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50129496 (3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyr...) Show SMILES Cc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C19H16O4S/c1-13-12-17(14-6-4-3-5-7-14)18(19(20)23-13)15-8-10-16(11-9-15)24(2,21)22/h3-12H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.15E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description In vitro inhibition against ovine Prostaglandin G/H synthase 1				Bioorg Med Chem Lett 13: 2205-9 (2003) BindingDB Entry DOI: 10.7270/Q2J102KC
					More data for this Ligand-Target Pair