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PubMed code 18930406

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
Prostaglandin G/H synthase (Cyclooxygenase-2)


(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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Article
PubMed
n/an/a 70n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
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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Article
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 immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(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 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
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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PubMed
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 immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50057538
PNG
(4-[5-(4-Hydroxymethyl-phenyl)-3-trifluoromethyl-py...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CO)cc1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)
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PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50275667
PNG
(CHEMBL500062 | O2-Acetoxymethyl 1-{2-[4-(1-(4-sulf...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1C(=O)OCc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C25H25F3N6O8S/c1-16(35)41-15-42-31-34(37)32-12-2-3-21(32)24(36)40-14-17-4-6-18(7-5-17)22-13-23(25(26,27)28)30-33(22)19-8-10-20(11-9-19)43(29,38)39/h4-11,13,21H,2-3,12,14-15H2,1H3,(H2,29,38,39)/b34-31-/t21-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50057538
PNG
(4-[5-(4-Hydroxymethyl-phenyl)-3-trifluoromethyl-py...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CO)cc1)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)
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PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
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 immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50275666
PNG
(5-(4-Hydroxymethylphenyl)-1-(4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CO)cc1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N2O3S/c1-27(25,26)15-8-6-14(7-9-15)23-16(10-17(22-23)18(19,20)21)13-4-2-12(11-24)3-5-13/h2-10,24H,11H2,1H3
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PubMed
n/an/a 8.60E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50275666
PNG
(5-(4-Hydroxymethylphenyl)-1-(4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(CO)cc1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N2O3S/c1-27(25,26)15-8-6-14(7-9-15)23-16(10-17(22-23)18(19,20)21)13-4-2-12(11-24)3-5-13/h2-10,24H,11H2,1H3
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n/an/a 1.05E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50275667
PNG
(CHEMBL500062 | O2-Acetoxymethyl 1-{2-[4-(1-(4-sulf...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1C(=O)OCc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C25H25F3N6O8S/c1-16(35)41-15-42-31-34(37)32-12-2-3-21(32)24(36)40-14-17-4-6-18(7-5-17)22-13-23(25(26,27)28)30-33(22)19-8-10-20(11-9-19)43(29,38)39/h4-11,13,21H,2-3,12,14-15H2,1H3,(H2,29,38,39)/b34-31-/t21-/m0/s1
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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 immuno assay


Bioorg Med Chem 16: 9694-8 (2008)


Article DOI: 10.1016/j.bmc.2008.10.001
BindingDB Entry DOI: 10.7270/Q2PN95HK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%