Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 6181   

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))	BDBM50029600 (5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50029600 (5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113768 ((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...) Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113767 ((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...) Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113768 ((E)-N-(3,4-Dihydroxyphenethyl)-6-((1R,2R)-3,3-dime...) Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C26H37NO3/c1-18(2)10-12-22-21(17-26(22,4)5)19(3)8-6-7-9-25(30)27-15-14-20-11-13-23(28)24(29)16-20/h7,9,11,13,16,21-22,28-29H,1,3,6,8,10,12,14-15,17H2,2,4-5H3,(H,27,30)/b9-7+/t21-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113767 ((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...) Show SMILES COc1cc(CNC(=O)\C=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CCC(C)=C)ccc1O Show InChI InChI=1S/C26H37NO3/c1-18(2)11-13-22-21(16-26(22,4)5)19(3)9-7-8-10-25(29)27-17-20-12-14-23(28)24(15-20)30-6/h8,10,12,14-15,21-22,28H,1,3,7,9,11,13,16-17H2,2,4-6H3,(H,27,29)/b10-8+/t21-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113765 ((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...) Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113766 ((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...) Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113764 ((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...) Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113763 (β-Caryophyllene (1) | β-humulene | (W...) Show SMILES C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 |r,c:1| Show InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113766 ((E)-N-(2-Chloroethyl)-6-((1R,2R)-3,3-dimethyl-2-(3...) Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCCCl Show InChI InChI=1S/C20H32ClNO/c1-15(2)10-11-18-17(14-20(18,4)5)16(3)8-6-7-9-19(23)22-13-12-21/h7,9,17-18H,1,3,6,8,10-14H2,2,4-5H3,(H,22,23)/b9-7+/t17-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113765 ((E)-N-Allyl-6-((1R,2R)-3,3-dimethyl-2-(3-methylbut...) Show SMILES CC(=C)CC[C@@H]1[C@@H](CC1(C)C)C(=C)CC\C=C\C(=O)NCC=C Show InChI InChI=1S/C21H33NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h7,9,11,18-19H,1-2,4,8,10,12-15H2,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113764 ((E)-6-((1R,2R)-3,3-Dimethyl-2-(3-methylbut-3-enyl)...) Show SMILES CCCNC(=O)\C=C\CCC(=C)[C@@H]1CC(C)(C)[C@@H]1CCC(C)=C Show InChI InChI=1S/C21H35NO/c1-7-14-22-20(23)11-9-8-10-17(4)18-15-21(5,6)19(18)13-12-16(2)3/h9,11,18-19H,2,4,7-8,10,12-15H2,1,3,5-6H3,(H,22,23)/b11-9+/t18-,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM113763 (β-Caryophyllene (1) | β-humulene | (W...) Show SMILES C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 |r,c:1| Show InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	8.0	25
University of Bern , Bühlstrasse 28, CH-3012 Bern, Switzerland.					Assay Description Tested compounds (50 uM), DuP-597 (0.5 uM; positive control), 11f and 11eie(1 nM - 200 uM ) or vehicle were pre-incubated with COX-FIS assay buffer (...				ACS Chem Biol 9: 1499-507 (2014) Article DOI: 10.1021/cb500177c BindingDB Entry DOI: 10.7270/Q2T15295
					More data for this Ligand-Target Pair