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PubMed code 21316237

Compile data set for download or QSAR
Found 12 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
Cyclooxygenase


(Homo sapiens (human))
BDBM11639
PNG
(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)
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Article
PubMed
n/an/a 30n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50338296
PNG
(1-(4-methoxyphenyl)-5-(4-(methylsulfonyl)phenyl)-1...)
Show SMILES COc1ccc(cc1)-n1nnnc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C15H14N4O3S/c1-22-13-7-5-12(6-8-13)19-15(16-17-18-19)11-3-9-14(10-4-11)23(2,20)21/h3-10H,1-2H3
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PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50338297
PNG
(1-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-1H...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nnnn1-c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN4O2S/c1-22(20,21)13-8-2-10(3-9-13)14-16-17-18-19(14)12-6-4-11(15)5-7-12/h2-9H,1H3
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PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM11639
PNG
(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)
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n/an/a 9.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50338295
PNG
(5-(4-(methylsulfonyl)phenyl)-1-p-tolyl-1H-tetrazol...)
Show SMILES Cc1ccc(cc1)-n1nnnc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C15H14N4O2S/c1-11-3-7-13(8-4-11)19-15(16-17-18-19)12-5-9-14(10-6-12)22(2,20)21/h3-10H,1-2H3
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PubMed
n/an/a 4.50E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50338298
PNG
(1-(4-chlorophenyl)-5-(4-(methylsulfonyl)phenyl)-1H...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nnnn1-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H11ClN4O2S/c1-22(20,21)13-8-2-10(3-9-13)14-16-17-18-19(14)12-6-4-11(15)5-7-12/h2-9H,1H3
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PubMed
n/an/a 1.10E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50338294
PNG
(5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-tetrazole...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nnnn1-c1ccccc1
Show InChI InChI=1S/C14H12N4O2S/c1-21(19,20)13-9-7-11(8-10-13)14-15-16-17-18(14)12-5-3-2-4-6-12/h2-10H,1H3
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Article
PubMed
n/an/a 2.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50338296
PNG
(1-(4-methoxyphenyl)-5-(4-(methylsulfonyl)phenyl)-1...)
Show SMILES COc1ccc(cc1)-n1nnnc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C15H14N4O3S/c1-22-13-7-5-12(6-8-13)19-15(16-17-18-19)11-3-9-14(10-4-11)23(2,20)21/h3-10H,1-2H3
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PubMed
n/an/a 4.20E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50338298
PNG
(1-(4-chlorophenyl)-5-(4-(methylsulfonyl)phenyl)-1H...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nnnn1-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H11ClN4O2S/c1-22(20,21)13-8-2-10(3-9-13)14-16-17-18-19(14)12-6-4-11(15)5-7-12/h2-9H,1H3
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PubMed
n/an/a 5.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50338297
PNG
(1-(4-fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-1H...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nnnn1-c1ccc(F)cc1
Show InChI InChI=1S/C14H11FN4O2S/c1-22(20,21)13-8-2-10(3-9-13)14-16-17-18-19(14)12-6-4-11(15)5-7-12/h2-9H,1H3
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PubMed
n/an/a 6.40E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50338294
PNG
(5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-tetrazole...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nnnn1-c1ccccc1
Show InChI InChI=1S/C14H12N4O2S/c1-21(19,20)13-9-7-11(8-10-13)14-15-16-17-18(14)12-5-3-2-4-6-12/h2-10H,1H3
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PubMed
n/an/a 3.70E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50338295
PNG
(5-(4-(methylsulfonyl)phenyl)-1-p-tolyl-1H-tetrazol...)
Show SMILES Cc1ccc(cc1)-n1nnnc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C15H14N4O2S/c1-11-3-7-13(8-4-11)19-15(16-17-18-19)12-5-9-14(10-6-12)22(2,20)21/h3-10H,1-2H3
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PubMed
n/an/a 8.10E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 by fluorescence assay


Bioorg Med Chem Lett 21: 1823-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.057
BindingDB Entry DOI: 10.7270/Q2KD1Z6P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%