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PubMed code 18945614

Compile data set for download or QSAR
Found 8 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
Inibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
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 350n/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 Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
More data for this
Ligand-Target Pair
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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Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50246473
PNG
(1-(4-Methylsulfonylphenyl)-3-trifluoromethyl-5-[4-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(O)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C16H12F3N3O4S/c1-27(25,26)12-4-2-11(3-5-12)22-13(9-14(20-22)16(17,18)19)10-6-7-21(24)15(23)8-10/h2-9,24H,1H3
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Article
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50246522
PNG
(1-(4-Aminosulfonylphenyl)-3-trifluoromethyl-5-[4-(...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(O)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C15H11F3N4O4S/c16-15(17,18)13-8-12(9-5-6-21(24)14(23)7-9)22(20-13)10-1-3-11(4-2-10)27(19,25)26/h1-8,24H,(H2,19,25,26)
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Article
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inibition of ovine COX2 by enzyme immuno assay


Bioorg Med Chem Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
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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Article
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 Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50246522
PNG
(1-(4-Aminosulfonylphenyl)-3-trifluoromethyl-5-[4-(...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(O)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C15H11F3N4O4S/c16-15(17,18)13-8-12(9-5-6-21(24)14(23)7-9)22(20-13)10-1-3-11(4-2-10)27(19,25)26/h1-8,24H,(H2,19,25,26)
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Article
PubMed
n/an/a 1.02E+4n/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 Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50246473
PNG
(1-(4-Methylsulfonylphenyl)-3-trifluoromethyl-5-[4-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(O)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C16H12F3N3O4S/c1-27(25,26)12-4-2-11(3-5-12)22-13(9-14(20-22)16(17,18)19)10-6-7-21(24)15(23)8-10/h2-9,24H,1H3
PDB

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Article
PubMed
n/an/a 1.32E+4n/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 Lett 18: 6138-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.009
BindingDB Entry DOI: 10.7270/Q2SF2W16
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%