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PubMed code 20097072

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
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 120n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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PubMed
n/an/a 300n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50306910
PNG
(4-(4-(1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1=CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O5S/c20-19(21,22)18-13-17(26(24-18)15-3-5-16(6-4-15)33(23,30)31)14-7-10-25(11-8-14)9-1-2-12-32-27(28)29/h3-7,13H,1-2,8-12H2,(H2,23,30,31)
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
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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PubMed
n/an/a 7.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50306909
PNG
(4-(4-(1-(4-(methylsulfonyl)phenyl)-3-(trifluoromet...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1=CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4O5S/c1-33(30,31)17-6-4-16(5-7-17)26-18(14-19(24-26)20(21,22)23)15-8-11-25(12-9-15)10-2-3-13-32-27(28)29/h4-8,14H,2-3,9-13H2,1H3
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n/an/a 1.28E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50306907
PNG
(4-(4-(1-(4-(methylsulfonyl)phenyl)-3-(trifluoromet...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C20H25F3N4O5S/c1-33(30,31)17-6-4-16(5-7-17)26-18(14-19(24-26)20(21,22)23)15-8-11-25(12-9-15)10-2-3-13-32-27(28)29/h4-7,14-15H,2-3,8-13H2,1H3
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PubMed
n/an/a 1.56E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50306910
PNG
(4-(4-(1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1=CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O5S/c20-19(21,22)18-13-17(26(24-18)15-3-5-16(6-4-15)33(23,30)31)14-7-10-25(11-8-14)9-1-2-12-32-27(28)29/h3-7,13H,1-2,8-12H2,(H2,23,30,31)
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n/an/a 1.62E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50306908
PNG
(4-(4-(1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C19H24F3N5O5S/c20-19(21,22)18-13-17(26(24-18)15-3-5-16(6-4-15)33(23,30)31)14-7-10-25(11-8-14)9-1-2-12-32-27(28)29/h3-6,13-14H,1-2,7-12H2,(H2,23,30,31)
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n/an/a 1.68E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50306908
PNG
(4-(4-(1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C19H24F3N5O5S/c20-19(21,22)18-13-17(26(24-18)15-3-5-16(6-4-15)33(23,30)31)14-7-10-25(11-8-14)9-1-2-12-32-27(28)29/h3-6,13-14H,1-2,7-12H2,(H2,23,30,31)
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n/an/a 1.98E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50306909
PNG
(4-(4-(1-(4-(methylsulfonyl)phenyl)-3-(trifluoromet...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1=CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4O5S/c1-33(30,31)17-6-4-16(5-7-17)26-18(14-19(24-26)20(21,22)23)15-8-11-25(12-9-15)10-2-3-13-32-27(28)29/h4-8,14H,2-3,9-13H2,1H3
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n/an/a 3.47E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50306907
PNG
(4-(4-(1-(4-(methylsulfonyl)phenyl)-3-(trifluoromet...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1C1CCN(CCCCO[N+]([O-])=O)CC1)C(F)(F)F
Show InChI InChI=1S/C20H25F3N4O5S/c1-33(30,31)17-6-4-16(5-7-17)26-18(14-19(24-26)20(21,22)23)15-8-11-25(12-9-15)10-2-3-13-32-27(28)29/h4-7,14-15H,2-3,8-13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 20: 1324-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.014
BindingDB Entry DOI: 10.7270/Q2GQ6XVV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%