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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50031257   
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))
BDBM50309953
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-4-yl)...)
Show SMILES OC(=O)Cc1ccccc1-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C14H11F2NO3/c15-14(16)17-6-5-10(7-12(17)18)11-4-2-1-3-9(11)8-13(19)20/h1-7,14H,8H2,(H,19,20)
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PubMed
n/an/a 860n/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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50309951
PNG
(2-(4-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES OC(=O)Cc1ccc(cc1)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C14H11F2NO3/c15-14(16)17-6-5-11(8-12(17)18)10-3-1-9(2-4-10)7-13(19)20/h1-6,8,14H,7H2,(H,19,20)
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PubMed
n/an/a 890n/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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
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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PubMed
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 immuno assay


Bioorg Med Chem Lett 20: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50309949
PNG
(2-(3-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES Cc1c(CC(O)=O)cccc1-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H13F2NO3/c1-9-10(8-14(20)21)3-2-4-12(9)11-5-6-18(15(16)17)13(19)7-11/h2-7,15H,8H2,1H3,(H,20,21)
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PubMed
n/an/a 1.20E+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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50309948
PNG
(2-(4-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES CC(C(O)=O)c1ccc(cc1)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H13F2NO3/c1-9(14(20)21)10-2-4-11(5-3-10)12-6-7-18(15(16)17)13(19)8-12/h2-9,15H,1H3,(H,20,21)
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PubMed
n/an/a 2.40E+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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50309950
PNG
(2-(2-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES CC(C(O)=O)c1ccccc1-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H13F2NO3/c1-9(14(20)21)11-4-2-3-5-12(11)10-6-7-18(15(16)17)13(19)8-10/h2-9,15H,1H3,(H,20,21)
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PubMed
n/an/a 2.60E+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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50309953
PNG
(2-(1-Difluoromethyl-2-oxo-1,2-dihydropyridin-4-yl)...)
Show SMILES OC(=O)Cc1ccccc1-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C14H11F2NO3/c15-14(16)17-6-5-10(7-12(17)18)11-4-2-1-3-9(11)8-13(19)20/h1-7,14H,8H2,(H,19,20)
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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 ovine COX1 by enzyme immuno assay


Bioorg Med Chem Lett 20: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50309951
PNG
(2-(4-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES OC(=O)Cc1ccc(cc1)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C14H11F2NO3/c15-14(16)17-6-5-11(8-12(17)18)10-3-1-9(2-4-10)7-13(19)20/h1-6,8,14H,7H2,(H,19,20)
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PubMed
n/an/a 9.60E+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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50309952
PNG
(2-(3-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES OC(=O)Cc1cccc(c1)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C14H11F2NO3/c15-14(16)17-5-4-11(8-12(17)18)10-3-1-2-9(6-10)7-13(19)20/h1-6,8,14H,7H2,(H,19,20)
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PubMed
n/an/a 1.11E+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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50309949
PNG
(2-(3-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES Cc1c(CC(O)=O)cccc1-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H13F2NO3/c1-9-10(8-14(20)21)3-2-4-12(9)11-5-6-18(15(16)17)13(19)7-11/h2-7,15H,8H2,1H3,(H,20,21)
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n/an/a 1.39E+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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50309948
PNG
(2-(4-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES CC(C(O)=O)c1ccc(cc1)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H13F2NO3/c1-9(14(20)21)10-2-4-11(5-3-10)12-6-7-18(15(16)17)13(19)8-12/h2-9,15H,1H3,(H,20,21)
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n/an/a 1.53E+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: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50309950
PNG
(2-(2-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES CC(C(O)=O)c1ccccc1-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H13F2NO3/c1-9(14(20)21)11-4-2-3-5-12(11)10-6-7-18(15(16)17)13(19)8-10/h2-9,15H,1H3,(H,20,21)
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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 immuno assay


Bioorg Med Chem Lett 20: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50309952
PNG
(2-(3-(1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-...)
Show SMILES OC(=O)Cc1cccc(c1)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C14H11F2NO3/c15-14(16)17-5-4-11(8-12(17)18)10-3-1-2-9(6-10)7-13(19)20/h1-6,8,14H,7H2,(H,19,20)
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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 immuno assay


Bioorg Med Chem Lett 20: 896-902 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.073
BindingDB Entry DOI: 10.7270/Q22V2G63
More data for this
Ligand-Target Pair