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PubMed code 20202839

Compile data set for download or QSAR
Found 13 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
Cyclooxygenase


(Homo sapiens (human))
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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Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50314585
PNG
((1-Difluoromethyl-2-oxo-1,2-dihydropyridin-5-yl)ac...)
Show SMILES OC(=O)Cc1ccc(=O)n(c1)C(F)F
Show InChI InChI=1S/C8H7F2NO3/c9-8(10)11-4-5(3-7(13)14)1-2-6(11)12/h1-2,4,8H,3H2,(H,13,14)
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PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
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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PubMed
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 immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50314587
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-4-yl)...)
Show SMILES CC(C(O)=O)c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C9H9F2NO3/c1-5(8(14)15)6-2-3-12(9(10)11)7(13)4-6/h2-5,9H,1H3,(H,14,15)
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PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50314586
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-3-yl)...)
Show SMILES CC(C(O)=O)c1cccn(C(F)F)c1=O
Show InChI InChI=1S/C9H9F2NO3/c1-5(8(14)15)6-3-2-4-12(7(6)13)9(10)11/h2-5,9H,1H3,(H,14,15)
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PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50314584
PNG
((1-Difluoromethyl-2-oxo-1,2-dihydropyridin-3-yl)ac...)
Show SMILES OC(=O)Cc1cccn(C(F)F)c1=O
Show InChI InChI=1S/C8H7F2NO3/c9-8(10)11-3-1-2-5(7(11)14)4-6(12)13/h1-3,8H,4H2,(H,12,13)
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PubMed
n/an/a 6.00E+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 Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50314588
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-5-yl)...)
Show SMILES CC(C(O)=O)c1ccc(=O)n(c1)C(F)F
Show InChI InChI=1S/C9H9F2NO3/c1-5(8(14)15)6-2-3-7(13)12(4-6)9(10)11/h2-5,9H,1H3,(H,14,15)
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PubMed
n/an/a 6.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50314585
PNG
((1-Difluoromethyl-2-oxo-1,2-dihydropyridin-5-yl)ac...)
Show SMILES OC(=O)Cc1ccc(=O)n(c1)C(F)F
Show InChI InChI=1S/C8H7F2NO3/c9-8(10)11-4-5(3-7(13)14)1-2-6(11)12/h1-2,4,8H,3H2,(H,13,14)
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PubMed
n/an/a 7.90E+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 Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50314584
PNG
((1-Difluoromethyl-2-oxo-1,2-dihydropyridin-3-yl)ac...)
Show SMILES OC(=O)Cc1cccn(C(F)F)c1=O
Show InChI InChI=1S/C8H7F2NO3/c9-8(10)11-3-1-2-5(7(11)14)4-6(12)13/h1-3,8H,4H2,(H,12,13)
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PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50314588
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-5-yl)...)
Show SMILES CC(C(O)=O)c1ccc(=O)n(c1)C(F)F
Show InChI InChI=1S/C9H9F2NO3/c1-5(8(14)15)6-2-3-7(13)12(4-6)9(10)11/h2-5,9H,1H3,(H,14,15)
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PubMed
n/an/a 9.80E+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 Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50314587
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-4-yl)...)
Show SMILES CC(C(O)=O)c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C9H9F2NO3/c1-5(8(14)15)6-2-3-12(9(10)11)7(13)4-6/h2-5,9H,1H3,(H,14,15)
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PubMed
n/an/a 1.07E+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 Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50314589
PNG
((1-Difluoromethyl-2-oxo-1,2-dihydropyridin-4-yl)ac...)
Show SMILES OC(=O)Cc1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C8H7F2NO3/c9-8(10)11-2-1-5(3-6(11)12)4-7(13)14/h1-3,8H,4H2,(H,13,14)
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PubMed
n/an/a 1.29E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immuno assay


Bioorg Med Chem Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50314586
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-3-yl)...)
Show SMILES CC(C(O)=O)c1cccn(C(F)F)c1=O
Show InChI InChI=1S/C9H9F2NO3/c1-5(8(14)15)6-3-2-4-12(7(6)13)9(10)11/h2-5,9H,1H3,(H,14,15)
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PubMed
n/an/a 1.65E+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 Lett 20: 2168-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.040
BindingDB Entry DOI: 10.7270/Q2HT2PGV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%