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PubMed code 19419861

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)


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 100n/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 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
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 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 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50258494
PNG
(1,3-bis(nitrooxy)propan-2-yl 2-(1-(4-chlorobenzoyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H20ClN3O10/c1-13-18(10-21(27)36-17(11-34-25(29)30)12-35-26(31)32)19-9-16(33-2)7-8-20(19)24(13)22(28)14-3-5-15(23)6-4-14/h3-9,17H,10-12H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
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 immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50258519
PNG
(1,3-bis(nitrooxy)propan-2-yl 2-(4-isobutylphenyl)p...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O
Show InChI InChI=1S/C16H22N2O8/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)26-15(9-24-17(20)21)10-25-18(22)23/h4-7,11-12,15H,8-10H2,1-3H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50258520
PNG
((S)-1-(2-((2-acetoxybenzoyloxy)methyl)pyrrolidin-1...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1COC(=O)c1ccccc1OC(C)=O
Show InChI InChI=1S/C17H21N3O8/c1-12(21)26-11-27-18-20(24)19-9-5-6-14(19)10-25-17(23)15-7-3-4-8-16(15)28-13(2)22/h3-4,7-8,14H,5-6,9-11H2,1-2H3/b20-18-/t14-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
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 immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
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 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 5.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50258522
PNG
(2-(acetoxymethoxy)-1-((2S)-2-((2-(4-isobutylphenyl...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OC[C@@H]1CCCN1\[N+]([O-])=N\OCOC(C)=O
Show InChI InChI=1S/C21H31N3O6/c1-15(2)12-18-7-9-19(10-8-18)16(3)21(26)28-13-20-6-5-11-23(20)24(27)22-30-14-29-17(4)25/h7-10,15-16,20H,5-6,11-14H2,1-4H3/b24-22-/t16?,20-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50258493
PNG
(1,3-bis(nitrooxy)propan-2-yl 2-acetoxybenzoate | C...)
Show SMILES CC(=O)Oc1ccccc1C(=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O
Show InChI InChI=1S/C12H12N2O10/c1-8(15)23-11-5-3-2-4-10(11)12(16)24-9(6-21-13(17)18)7-22-14(19)20/h2-5,9H,6-7H2,1H3
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50258521
PNG
((S)-2-(acetoxymethoxy)-1-(2-((2-(1-(4-chlorobenzoy...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OC[C@@H]3CCCN3\[N+]([O-])=N\OCOC(C)=O)c2c1
Show InChI InChI=1S/C27H29ClN4O8/c1-17-23(14-26(34)38-15-21-5-4-12-30(21)32(36)29-40-16-39-18(2)33)24-13-22(37-3)10-11-25(24)31(17)27(35)19-6-8-20(28)9-7-19/h6-11,13,21H,4-5,12,14-16H2,1-3H3/b32-29-/t21-/m0/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human COX2 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50258519
PNG
(1,3-bis(nitrooxy)propan-2-yl 2-(4-isobutylphenyl)p...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O
Show InChI InChI=1S/C16H22N2O8/c1-11(2)8-13-4-6-14(7-5-13)12(3)16(19)26-15(9-24-17(20)21)10-25-18(22)23/h4-7,11-12,15H,8-10H2,1-3H3
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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 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50258494
PNG
(1,3-bis(nitrooxy)propan-2-yl 2-(1-(4-chlorobenzoyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H20ClN3O10/c1-13-18(10-21(27)36-17(11-34-25(29)30)12-35-26(31)32)19-9-16(33-2)7-8-20(19)24(13)22(28)14-3-5-15(23)6-4-14/h3-9,17H,10-12H2,1-2H3
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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 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50258522
PNG
(2-(acetoxymethoxy)-1-((2S)-2-((2-(4-isobutylphenyl...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)OC[C@@H]1CCCN1\[N+]([O-])=N\OCOC(C)=O
Show InChI InChI=1S/C21H31N3O6/c1-15(2)12-18-7-9-19(10-8-18)16(3)21(26)28-13-20-6-5-11-23(20)24(27)22-30-14-29-17(4)25/h7-10,15-16,20H,5-6,11-14H2,1-4H3/b24-22-/t16?,20-/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 immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50258520
PNG
((S)-1-(2-((2-acetoxybenzoyloxy)methyl)pyrrolidin-1...)
Show SMILES CC(=O)OCO\N=[N+](/[O-])N1CCC[C@H]1COC(=O)c1ccccc1OC(C)=O
Show InChI InChI=1S/C17H21N3O8/c1-12(21)26-11-27-18-20(24)19-9-5-6-14(19)10-25-17(23)15-7-3-4-8-16(15)28-13(2)22/h3-4,7-8,14H,5-6,9-11H2,1-2H3/b20-18-/t14-/m0/s1
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University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by enzyme immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50258521
PNG
((S)-2-(acetoxymethoxy)-1-(2-((2-(1-(4-chlorobenzoy...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OC[C@@H]3CCCN3\[N+]([O-])=N\OCOC(C)=O)c2c1
Show InChI InChI=1S/C27H29ClN4O8/c1-17-23(14-26(34)38-15-21-5-4-12-30(21)32(36)29-40-16-39-18(2)33)24-13-22(37-3)10-11-25(24)31(17)27(35)19-6-8-20(28)9-7-19/h6-11,13,21H,4-5,12,14-16H2,1-3H3/b32-29-/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 immunoassay


Bioorg Med Chem Lett 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50258493
PNG
(1,3-bis(nitrooxy)propan-2-yl 2-acetoxybenzoate | C...)
Show SMILES CC(=O)Oc1ccccc1C(=O)OC(CO[N+]([O-])=O)CO[N+]([O-])=O
Show InChI InChI=1S/C12H12N2O10/c1-8(15)23-11-5-3-2-4-10(11)12(16)24-9(6-21-13(17)18)7-22-14(19)20/h2-5,9H,6-7H2,1H3
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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 19: 3014-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.059
BindingDB Entry DOI: 10.7270/Q2CR5T81
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%