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PubMed code 20576329

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 1


(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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PubMed
n/an/a 50n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
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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PubMed
n/an/a 670n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50326126
PNG
(((m-tolylimino)methyl)-4H-chromen-4-one | 3-{[(3-M...)
Show SMILES Cc1cccc(c1)\N=C\c1coc2ccccc2c1=O
Show InChI InChI=1S/C17H13NO2/c1-12-5-4-6-14(9-12)18-10-13-11-20-16-8-3-2-7-15(16)17(13)19/h2-11H,1H3/b18-10+
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n/an/a 2.54E+4n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50326124
PNG
((E)-2-((4-oxo-4H-chromen-3-yl)methyleneamino)benzo...)
Show SMILES OC(=O)c1ccccc1\N=C\c1coc2ccccc2c1=O
Show InChI InChI=1S/C17H11NO4/c19-16-11(10-22-15-8-4-2-6-13(15)16)9-18-14-7-3-1-5-12(14)17(20)21/h1-10H,(H,20,21)/b18-9+
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n/an/a 6.57E+4n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50326127
PNG
(4-methyl-N'-((4-oxo-4H-chromen-3-yl)methylene)benz...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NN=Cc1coc2ccccc2c1=O |w:12.13|
Show InChI InChI=1S/C17H14N2O4S/c1-12-6-8-14(9-7-12)24(21,22)19-18-10-13-11-23-16-5-3-2-4-15(16)17(13)20/h2-11,19H,1H3
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n/an/a 1.50E+5n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50326127
PNG
(4-methyl-N'-((4-oxo-4H-chromen-3-yl)methylene)benz...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NN=Cc1coc2ccccc2c1=O |w:12.13|
Show InChI InChI=1S/C17H14N2O4S/c1-12-6-8-14(9-7-12)24(21,22)19-18-10-13-11-23-16-5-3-2-4-15(16)17(13)20/h2-11,19H,1H3
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PubMed
n/an/a 2.04E+5n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50326128
PNG
(CHEMBL1241822 | N'-((4-oxo-4H-chromen-3-yl)methyle...)
Show SMILES O=C(NN=Cc1coc2ccccc2c1=O)c1ccccc1 |w:4.4|
Show InChI InChI=1S/C17H12N2O3/c20-16-13(11-22-15-9-5-4-8-14(15)16)10-18-19-17(21)12-6-2-1-3-7-12/h1-11H,(H,19,21)
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n/an/a 4.06E+5n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
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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PubMed
n/an/a 7.50E+5n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50326128
PNG
(CHEMBL1241822 | N'-((4-oxo-4H-chromen-3-yl)methyle...)
Show SMILES O=C(NN=Cc1coc2ccccc2c1=O)c1ccccc1 |w:4.4|
Show InChI InChI=1S/C17H12N2O3/c20-16-13(11-22-15-9-5-4-8-14(15)16)10-18-19-17(21)12-6-2-1-3-7-12/h1-11H,(H,19,21)
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PubMed
n/an/a 8.02E+5n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
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 1.00E+6n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50326125
PNG
(CHEMBL1240658 | N'-((4-oxo-4H-chromen-3-yl)methyle...)
Show SMILES CCCC(=O)NN=Cc1coc2ccccc2c1=O |w:7.7|
Show InChI InChI=1S/C14H14N2O3/c1-2-5-13(17)16-15-8-10-9-19-12-7-4-3-6-11(12)14(10)18/h3-4,6-9H,2,5H2,1H3,(H,16,17)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX2


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50326125
PNG
(CHEMBL1240658 | N'-((4-oxo-4H-chromen-3-yl)methyle...)
Show SMILES CCCC(=O)NN=Cc1coc2ccccc2c1=O |w:7.7|
Show InChI InChI=1S/C14H14N2O3/c1-2-5-13(17)16-15-8-10-9-19-12-7-4-3-6-11(12)14(10)18/h3-4,6-9H,2,5H2,1H3,(H,16,17)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50326124
PNG
((E)-2-((4-oxo-4H-chromen-3-yl)methyleneamino)benzo...)
Show SMILES OC(=O)c1ccccc1\N=C\c1coc2ccccc2c1=O
Show InChI InChI=1S/C17H11NO4/c19-16-11(10-22-15-8-4-2-6-13(15)16)9-18-14-7-3-1-5-12(14)17(20)21/h1-10H,(H,20,21)/b18-9+
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50326126
PNG
(((m-tolylimino)methyl)-4H-chromen-4-one | 3-{[(3-M...)
Show SMILES Cc1cccc(c1)\N=C\c1coc2ccccc2c1=O
Show InChI InChI=1S/C17H13NO2/c1-12-5-4-6-14(9-12)18-10-13-11-20-16-8-3-2-7-15(16)17(13)19/h2-11H,1H3/b18-10+
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n/an/a 1.00E+6n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of COX1


Eur J Med Chem 45: 4058-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.065
BindingDB Entry DOI: 10.7270/Q2GQ6ZQG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%