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PubMed code 24631895

Compile data set for download or QSAR
Found 14 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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PubMed
n/an/a 600n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Cyclooxygenase


(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 2.10E+3n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(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 1.85E+4n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50001297
PNG
(CHEMBL3237075)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NN
Show InChI InChI=1S/C19H21N5O5/c1-26-13-7-5-12(6-8-13)24-18(21-17(23-24)19(25)22-20)11-9-14(27-2)16(29-4)15(10-11)28-3/h5-10H,20H2,1-4H3,(H,22,25)
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n/an/a 3.98E+4n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50001252
PNG
(CHEMBL3236777)
Show SMILES CNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H22N4O5/c1-21-20(25)18-22-19(24(23-18)13-6-8-14(26-2)9-7-13)12-10-15(27-3)17(29-5)16(11-12)28-4/h6-11H,1-5H3,(H,21,25)
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n/an/a 4.59E+4n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50001297
PNG
(CHEMBL3237075)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)NN
Show InChI InChI=1S/C19H21N5O5/c1-26-13-7-5-12(6-8-13)24-18(21-17(23-24)19(25)22-20)11-9-14(27-2)16(29-4)15(10-11)28-3/h5-10H,20H2,1-4H3,(H,22,25)
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n/an/a 4.63E+4n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50001252
PNG
(CHEMBL3236777)
Show SMILES CNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C20H22N4O5/c1-21-20(25)18-22-19(24(23-18)13-6-8-14(26-2)9-7-13)12-10-15(27-3)17(29-5)16(11-12)28-4/h6-11H,1-5H3,(H,21,25)
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n/an/a 6.82E+4n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50001292
PNG
(CHEMBL3237068)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN4O5/c1-32-19-11-9-18(10-12-19)30-24(15-13-20(33-2)22(35-4)21(14-15)34-3)28-23(29-30)25(31)27-17-7-5-16(26)6-8-17/h5-14H,1-4H3,(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50001292
PNG
(CHEMBL3237068)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN4O5/c1-32-19-11-9-18(10-12-19)30-24(15-13-20(33-2)22(35-4)21(14-15)34-3)28-23(29-30)25(31)27-17-7-5-16(26)6-8-17/h5-14H,1-4H3,(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50001294
PNG
(CHEMBL3237071)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)Nc1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H28N4O7/c1-33-19-10-8-18(9-11-19)31-26(16-13-22(36-4)24(38-6)23(14-16)37-5)29-25(30-31)27(32)28-17-7-12-20(34-2)21(15-17)35-3/h7-15H,1-6H3,(H,28,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50001261
PNG
(CHEMBL3237067)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C25H23BrN4O5/c1-32-19-11-9-18(10-12-19)30-24(15-13-20(33-2)22(35-4)21(14-15)34-3)28-23(29-30)25(31)27-17-7-5-16(26)6-8-17/h5-14H,1-4H3,(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50001261
PNG
(CHEMBL3237067)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C25H23BrN4O5/c1-32-19-11-9-18(10-12-19)30-24(15-13-20(33-2)22(35-4)21(14-15)34-3)28-23(29-30)25(31)27-17-7-5-16(26)6-8-17/h5-14H,1-4H3,(H,27,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50001294
PNG
(CHEMBL3237071)
Show SMILES COc1ccc(cc1)-n1nc(nc1-c1cc(OC)c(OC)c(OC)c1)C(=O)Nc1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H28N4O7/c1-33-19-10-8-18(9-11-19)31-26(16-13-22(36-4)24(38-6)23(14-16)37-5)29-25(30-31)27(32)28-17-7-12-20(34-2)21(15-17)35-3/h7-15H,1-6H3,(H,28,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(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 2.13E+5n/an/an/an/an/an/a



Minia University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as prostaglandin F2alpha level


Eur J Med Chem 77: 155-65 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.001
BindingDB Entry DOI: 10.7270/Q2M32X8R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%