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PubMed code 17764958

Compile data set for download or QSAR
Found 18 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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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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
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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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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 500n/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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50220446
PNG
(CHEMBL392114 | O2-[(E)-2-(4-acetylaminophenyl)-3-(...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=Cc1ccc(cc1)S(C)(=O)=O)C(=O)OC[O+]=NN([O-])N1CCCC1
Show InChI InChI=1S/C23H26N4O7S/c1-17(28)24-20-9-7-19(8-10-20)22(15-18-5-11-21(12-6-18)35(2,31)32)23(29)33-16-34-25-27(30)26-13-3-4-14-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,24,28)
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n/an/a 940n/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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50220443
PNG
(CHEMBL239645 | O2-[(E)-2-(4-fluorophenyl)-3-(4-met...)
Show SMILES CCN(CC)N([O-])N=[O+]COC(=O)C(=Cc1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O6S/c1-4-24(5-2)25(27)23-31-15-30-21(26)20(17-8-10-18(22)11-9-17)14-16-6-12-19(13-7-16)32(3,28)29/h6-14H,4-5,15H2,1-3H3
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n/an/a 1.00E+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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50220445
PNG
(CHEMBL239429 | O2-[(E)-2-(3-bromophenyl)-3-(4-meth...)
Show SMILES CCN(CC)N([O-])N=[O+]COC(=O)C(=Cc1ccc(cc1)S(C)(=O)=O)c1cccc(Br)c1
Show InChI InChI=1S/C21H24BrN3O6S/c1-4-24(5-2)25(27)23-31-15-30-21(26)20(17-7-6-8-18(22)14-17)13-16-9-11-19(12-10-16)32(3,28)29/h6-14H,4-5,15H2,1-3H3
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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 COX1 by enzyme immuno assay


Bioorg Med Chem 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50220443
PNG
(CHEMBL239645 | O2-[(E)-2-(4-fluorophenyl)-3-(4-met...)
Show SMILES CCN(CC)N([O-])N=[O+]COC(=O)C(=Cc1ccc(cc1)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O6S/c1-4-24(5-2)25(27)23-31-15-30-21(26)20(17-8-10-18(22)11-9-17)14-16-6-12-19(13-7-16)32(3,28)29/h6-14H,4-5,15H2,1-3H3
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n/an/a 2.30E+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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
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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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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50220447
PNG
(CHEMBL239642 | O2-[(E)-2-(3-bromophenyl)-3-(4-meth...)
Show SMILES CS(=O)(=O)c1ccc(C=C(C(=O)OC[O+]=NN([O-])N2CCCC2)c2cccc(Br)c2)cc1
Show InChI InChI=1S/C21H22BrN3O6S/c1-32(28,29)19-9-7-16(8-10-19)13-20(17-5-4-6-18(22)14-17)21(26)30-15-31-23-25(27)24-11-2-3-12-24/h4-10,13-14H,2-3,11-12,15H2,1H3
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n/an/a 2.50E+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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50220448
PNG
(CHEMBL239860 | O2-[(E)-2-(4-fluorophenyl)-3-(4-met...)
Show SMILES CS(=O)(=O)c1ccc(C=C(C(=O)OC[O+]=NN([O-])N2CCCC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H22FN3O6S/c1-32(28,29)19-10-4-16(5-11-19)14-20(17-6-8-18(22)9-7-17)21(26)30-15-31-23-25(27)24-12-2-3-13-24/h4-11,14H,2-3,12-13,15H2,1H3
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n/an/a 1.08E+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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50220447
PNG
(CHEMBL239642 | O2-[(E)-2-(3-bromophenyl)-3-(4-meth...)
Show SMILES CS(=O)(=O)c1ccc(C=C(C(=O)OC[O+]=NN([O-])N2CCCC2)c2cccc(Br)c2)cc1
Show InChI InChI=1S/C21H22BrN3O6S/c1-32(28,29)19-9-7-16(8-10-19)13-20(17-5-4-6-18(22)14-17)21(26)30-15-31-23-25(27)24-11-2-3-12-24/h4-10,13-14H,2-3,11-12,15H2,1H3
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n/an/a 1.15E+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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50220444
PNG
(CHEMBL240076 | O2-[(E)-2-(4-acetylaminophenyl)-3-(...)
Show SMILES CCN(CC)N([O-])N=[O+]COC(=O)C(=Cc1ccc(cc1)S(C)(=O)=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C23H28N4O7S/c1-5-26(6-2)27(30)25-34-16-33-23(29)22(19-9-11-20(12-10-19)24-17(3)28)15-18-7-13-21(14-8-18)35(4,31)32/h7-15H,5-6,16H2,1-4H3,(H,24,28)
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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 ovine COX2 by enzyme immuno assay


Bioorg Med Chem 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50220445
PNG
(CHEMBL239429 | O2-[(E)-2-(3-bromophenyl)-3-(4-meth...)
Show SMILES CCN(CC)N([O-])N=[O+]COC(=O)C(=Cc1ccc(cc1)S(C)(=O)=O)c1cccc(Br)c1
Show InChI InChI=1S/C21H24BrN3O6S/c1-4-24(5-2)25(27)23-31-15-30-21(26)20(17-7-6-8-18(22)14-17)13-16-9-11-19(12-10-16)32(3,28)29/h6-14H,4-5,15H2,1-3H3
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n/an/a 3.16E+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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
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 3.31E+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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50220448
PNG
(CHEMBL239860 | O2-[(E)-2-(4-fluorophenyl)-3-(4-met...)
Show SMILES CS(=O)(=O)c1ccc(C=C(C(=O)OC[O+]=NN([O-])N2CCCC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H22FN3O6S/c1-32(28,29)19-10-4-16(5-11-19)14-20(17-6-8-18(22)9-7-17)21(26)30-15-31-23-25(27)24-12-2-3-13-24/h4-11,14H,2-3,12-13,15H2,1H3
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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 immuno assay


Bioorg Med Chem 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50220446
PNG
(CHEMBL392114 | O2-[(E)-2-(4-acetylaminophenyl)-3-(...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=Cc1ccc(cc1)S(C)(=O)=O)C(=O)OC[O+]=NN([O-])N1CCCC1
Show InChI InChI=1S/C23H26N4O7S/c1-17(28)24-20-9-7-19(8-10-20)22(15-18-5-11-21(12-6-18)35(2,31)32)23(29)33-16-34-25-27(30)26-13-3-4-14-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,24,28)
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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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50220444
PNG
(CHEMBL240076 | O2-[(E)-2-(4-acetylaminophenyl)-3-(...)
Show SMILES CCN(CC)N([O-])N=[O+]COC(=O)C(=Cc1ccc(cc1)S(C)(=O)=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C23H28N4O7S/c1-5-26(6-2)27(30)25-34-16-33-23(29)22(19-9-11-20(12-10-19)24-17(3)28)15-18-7-13-21(14-8-18)35(4,31)32/h7-15H,5-6,16H2,1-4H3,(H,24,28)
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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 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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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 immuno assay


Bioorg Med Chem 15: 6796-801 (2007)


Article DOI: 10.1016/j.bmc.2007.07.021
BindingDB Entry DOI: 10.7270/Q28052B9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%