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PubMed code 23047224

Compile data set for download or QSAR
Found 24 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 1


(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 680n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391125
PNG
(CHEMBL2087943)
Show SMILES Cc1ccc(cc1)C1SCC(=O)N1Nc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H18N2O3S2/c1-12-3-5-13(6-4-12)17-19(16(20)11-23-17)18-14-7-9-15(10-8-14)24(2,21)22/h3-10,17-18H,11H2,1-2H3
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n/an/a 1.44E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
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 1.83E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391128
PNG
(CHEMBL2087940)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O3S2/c1-23(20,21)14-9-7-13(8-10-14)17-18-15(19)11-22-16(18)12-5-3-2-4-6-12/h2-10,16-17H,11H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391130
PNG
(CHEMBL2087938)
Show SMILES Cc1ccc(cc1)C1SCC(=O)N1Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H17N3O3S2/c1-11-2-4-12(5-3-11)16-19(15(20)10-23-16)18-13-6-8-14(9-7-13)24(17,21)22/h2-9,16,18H,10H2,1H3,(H2,17,21,22)
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n/an/a 2.45E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391126
PNG
(CHEMBL2087944)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C17H15F3N2O3S2/c1-27(24,25)14-8-6-13(7-9-14)21-22-15(23)10-26-16(22)11-2-4-12(5-3-11)17(18,19)20/h2-9,16,21H,10H2,1H3
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n/an/a 3.78E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391132
PNG
(CHEMBL2087936)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H14ClN3O3S2/c16-11-3-1-10(2-4-11)15-19(14(20)9-23-15)18-12-5-7-13(8-6-12)24(17,21)22/h1-8,15,18H,9H2,(H2,17,21,22)
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n/an/a 3.89E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391131
PNG
(CHEMBL2087937)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H14FN3O3S2/c16-11-3-1-10(2-4-11)15-19(14(20)9-23-15)18-12-5-7-13(8-6-12)24(17,21)22/h1-8,15,18H,9H2,(H2,17,21,22)
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n/an/a 4.21E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391134
PNG
(CHEMBL2087942)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C16H15FN2O3S2/c1-24(21,22)14-8-6-13(7-9-14)18-19-15(20)10-23-16(19)11-2-4-12(17)5-3-11/h2-9,16,18H,10H2,1H3
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n/an/a 4.54E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391132
PNG
(CHEMBL2087936)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H14ClN3O3S2/c16-11-3-1-10(2-4-11)15-19(14(20)9-23-15)18-12-5-7-13(8-6-12)24(17,21)22/h1-8,15,18H,9H2,(H2,17,21,22)
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n/an/a 4.55E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391129
PNG
(CHEMBL2087939)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H14F3N3O3S2/c17-16(18,19)11-3-1-10(2-4-11)15-22(14(23)9-26-15)21-12-5-7-13(8-6-12)27(20,24)25/h1-8,15,21H,9H2,(H2,20,24,25)
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n/an/a 5.18E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391129
PNG
(CHEMBL2087939)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H14F3N3O3S2/c17-16(18,19)11-3-1-10(2-4-11)15-22(14(23)9-26-15)21-12-5-7-13(8-6-12)27(20,24)25/h1-8,15,21H,9H2,(H2,20,24,25)
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n/an/a 5.45E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391126
PNG
(CHEMBL2087944)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C17H15F3N2O3S2/c1-27(24,25)14-8-6-13(7-9-14)21-22-15(23)10-26-16(22)11-2-4-12(5-3-11)17(18,19)20/h2-9,16,21H,10H2,1H3
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n/an/a 6.11E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391134
PNG
(CHEMBL2087942)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C16H15FN2O3S2/c1-24(21,22)14-8-6-13(7-9-14)18-19-15(20)10-23-16(19)11-2-4-12(17)5-3-11/h2-9,16,18H,10H2,1H3
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n/an/a 6.27E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391131
PNG
(CHEMBL2087937)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C15H14FN3O3S2/c16-11-3-1-10(2-4-11)15-19(14(20)9-23-15)18-12-5-7-13(8-6-12)24(17,21)22/h1-8,15,18H,9H2,(H2,17,21,22)
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n/an/a 6.30E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391128
PNG
(CHEMBL2087940)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O3S2/c1-23(20,21)14-9-7-13(8-10-14)17-18-15(19)11-22-16(18)12-5-3-2-4-6-12/h2-10,16-17H,11H2,1H3
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n/an/a 6.32E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391133
PNG
(CHEMBL2087935)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H15N3O3S2/c16-23(20,21)13-8-6-12(7-9-13)17-18-14(19)10-22-15(18)11-4-2-1-3-5-11/h1-9,15,17H,10H2,(H2,16,20,21)
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n/an/a 7.82E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391127
PNG
(CHEMBL2087941)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H15ClN2O3S2/c1-24(21,22)14-8-6-13(7-9-14)18-19-15(20)10-23-16(19)11-2-4-12(17)5-3-11/h2-9,16,18H,10H2,1H3
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n/an/a 8.30E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391130
PNG
(CHEMBL2087938)
Show SMILES Cc1ccc(cc1)C1SCC(=O)N1Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H17N3O3S2/c1-11-2-4-12(5-3-11)16-19(15(20)10-23-16)18-13-6-8-14(9-7-13)24(17,21)22/h2-9,16,18H,10H2,1H3,(H2,17,21,22)
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n/an/a 8.55E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391133
PNG
(CHEMBL2087935)
Show SMILES NS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H15N3O3S2/c16-23(20,21)13-8-6-12(7-9-13)17-18-14(19)10-22-15(18)11-4-2-1-3-5-11/h1-9,15,17H,10H2,(H2,16,20,21)
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n/an/a 9.64E+4n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50391125
PNG
(CHEMBL2087943)
Show SMILES Cc1ccc(cc1)C1SCC(=O)N1Nc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H18N2O3S2/c1-12-3-5-13(6-4-12)17-19(16(20)11-23-17)18-14-7-9-15(10-8-14)24(2,21)22/h3-10,17-18H,11H2,1-2H3
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n/an/a 1.05E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391127
PNG
(CHEMBL2087941)
Show SMILES CS(=O)(=O)c1ccc(NN2C(SCC2=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H15ClN2O3S2/c1-24(21,22)14-8-6-13(7-9-14)18-19-15(20)10-23-16(19)11-2-4-12(17)5-3-11/h2-9,16,18H,10H2,1H3
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n/an/a 1.22E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.05E+5n/an/an/an/an/an/a



Hacettepe University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immuno assay


Eur J Med Chem 57: 59-64 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.046
BindingDB Entry DOI: 10.7270/Q28C9XBZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%