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PubMed code 25227162

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM152804
PNG
((2E)-2-(N-hydroxyimino)-1-(4-methanesulfonylphenyl...)
Show SMILES COc1ccc(cc1)C(=N/O)\C(=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H15NO5S/c1-22-13-7-3-11(4-8-13)15(17-19)16(18)12-5-9-14(10-6-12)23(2,20)21/h3-10,19H,1-2H3/b17-15+
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n/an/a 120n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM17638
PNG
(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)
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n/an/a 600n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM152806
PNG
((2E)-2-(4-fluorophenyl)-2-(N-hydroxyimino)-1-(4-me...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C(=N\O)\c1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO4S/c1-22(20,21)13-8-4-11(5-9-13)15(18)14(17-19)10-2-6-12(16)7-3-10/h2-9,19H,1H3/b17-14+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM17638
PNG
(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)
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n/an/a 1.85E+4n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM152802
PNG
((2E)-2-(N-hydroxyimino)-1-(4-methanesulfonylphenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C(=N\O)\c1ccccc1
Show InChI InChI=1S/C15H13NO4S/c1-21(19,20)13-9-7-12(8-10-13)15(17)14(16-18)11-5-3-2-4-6-11/h2-10,18H,1H3/b16-14+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM152803
PNG
((2E)-2-(N-hydroxyimino)-1-(4-methanesulfonylphenyl...)
Show SMILES Cc1ccc(cc1)C(=N/O)\C(=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H15NO4S/c1-11-3-5-12(6-4-11)15(17-19)16(18)13-7-9-14(10-8-13)22(2,20)21/h3-10,19H,1-2H3/b17-15+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM152805
PNG
((2E)-2-(4-chlorophenyl)-2-(N-hydroxyimino)-1-(4-me...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C(=N\O)\c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClNO4S/c1-22(20,21)13-8-4-11(5-9-13)15(18)14(17-19)10-2-6-12(16)7-3-10/h2-9,19H,1H3/b17-14+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM152804
PNG
((2E)-2-(N-hydroxyimino)-1-(4-methanesulfonylphenyl...)
Show SMILES COc1ccc(cc1)C(=N/O)\C(=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H15NO5S/c1-22-13-7-3-11(4-8-13)15(17-19)16(18)12-5-9-14(10-6-12)23(2,20)21/h3-10,19H,1-2H3/b17-15+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM152802
PNG
((2E)-2-(N-hydroxyimino)-1-(4-methanesulfonylphenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C(=N\O)\c1ccccc1
Show InChI InChI=1S/C15H13NO4S/c1-21(19,20)13-9-7-12(8-10-13)15(17)14(16-18)11-5-3-2-4-6-11/h2-10,18H,1H3/b16-14+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM152805
PNG
((2E)-2-(4-chlorophenyl)-2-(N-hydroxyimino)-1-(4-me...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C(=N\O)\c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClNO4S/c1-22(20,21)13-8-4-11(5-9-13)15(18)14(17-19)10-2-6-12(16)7-3-10/h2-9,19H,1H3/b17-14+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM152803
PNG
((2E)-2-(N-hydroxyimino)-1-(4-methanesulfonylphenyl...)
Show SMILES Cc1ccc(cc1)C(=N/O)\C(=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H15NO4S/c1-11-3-5-12(6-4-11)15(17-19)16(18)13-7-9-14(10-8-13)22(2,20)21/h3-10,19H,1-2H3/b17-15+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM152806
PNG
((2E)-2-(4-fluorophenyl)-2-(N-hydroxyimino)-1-(4-me...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C(=N\O)\c1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO4S/c1-22(20,21)13-8-4-11(5-9-13)15(18)14(17-19)10-2-6-12(16)7-3-10/h2-9,19H,1H3/b17-14+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.13E+5n/an/an/an/an/an/a



Mazandaran University of Medical Sciences



Assay Description
Reaction mixtures were prepared in 100 mM Tris澦Cl buffer, pH 8.0 containing 1 然 heme and COX-1 or COX-2 and preincubated for 10 min in a waterbath ...


Chem Biol Drug Des 85: 494-503 (2015)


Article DOI: 10.1111/cbdd.12435
BindingDB Entry DOI: 10.7270/Q21C1VK2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%