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PubMed code 19884005

Compile data set for download or QSAR
Found 17 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
5-Lipoxygenase


(Solanum tuberosum (potato))
BDBM50303170
PNG
(CHEMBL579022 | N-Acetyl-5-(N-difluoromethyl-1,2-di...)
Show SMILES CC(=O)NS(=O)(=O)c1cc(ccc1C(O)=O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H12F2N2O6S/c1-8(20)18-26(24,25)12-6-9(2-3-11(12)14(22)23)10-4-5-19(15(16)17)13(21)7-10/h2-7,15H,1H3,(H,18,20)(H,22,23)
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n/an/a 280n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
5-Lipoxygenase


(Solanum tuberosum (potato))
BDBM50303169
PNG
(CHEMBL571852 | N-Acetyl-4-(N-difluoromethyl-1,2-di...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1C(O)=O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H12F2N2O6S/c1-8(20)18-26(24,25)12-3-2-9(6-11(12)14(22)23)10-4-5-19(15(16)17)13(21)7-10/h2-7,15H,1H3,(H,18,20)(H,22,23)
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n/an/a 320n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
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 350n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX-1 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
5-Lipoxygenase


(Solanum tuberosum (potato))
BDBM50303172
PNG
(5-(N-Difluoromethyl-1,2-dihydropyrid-2-one-4-yl)sa...)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C13H9F2NO4/c14-13(15)16-4-3-8(6-11(16)18)7-1-2-10(17)9(5-7)12(19)20/h1-6,13,17H,(H,19,20)
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n/an/a 370n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50303172
PNG
(5-(N-Difluoromethyl-1,2-dihydropyrid-2-one-4-yl)sa...)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C13H9F2NO4/c14-13(15)16-4-3-8(6-11(16)18)7-1-2-10(17)9(5-7)12(19)20/h1-6,13,17H,(H,19,20)
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n/an/a 980n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
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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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(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 2.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50303170
PNG
(CHEMBL579022 | N-Acetyl-5-(N-difluoromethyl-1,2-di...)
Show SMILES CC(=O)NS(=O)(=O)c1cc(ccc1C(O)=O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H12F2N2O6S/c1-8(20)18-26(24,25)12-6-9(2-3-11(12)14(22)23)10-4-5-19(15(16)17)13(21)7-10/h2-7,15H,1H3,(H,18,20)(H,22,23)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
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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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX-1 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Lipoxygenase


(Solanum tuberosum (potato))
BDBM4375
PNG
((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | (2...)
Show SMILES OC(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50303171
PNG
(4-(N-Difluoromethyl-1,2-dihydropyrid-2-one-4-yl)sa...)
Show SMILES OC(=O)c1ccc(cc1O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C13H9F2NO4/c14-13(15)16-4-3-8(6-11(16)18)7-1-2-9(12(19)20)10(17)5-7/h1-6,13,17H,(H,19,20)
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
5-Lipoxygenase


(Solanum tuberosum (potato))
BDBM50303171
PNG
(4-(N-Difluoromethyl-1,2-dihydropyrid-2-one-4-yl)sa...)
Show SMILES OC(=O)c1ccc(cc1O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C13H9F2NO4/c14-13(15)16-4-3-8(6-11(16)18)7-1-2-9(12(19)20)10(17)5-7/h1-6,13,17H,(H,19,20)
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of potato 5-LOX after 5 mins by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50303172
PNG
(5-(N-Difluoromethyl-1,2-dihydropyrid-2-one-4-yl)sa...)
Show SMILES OC(=O)c1cc(ccc1O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C13H9F2NO4/c14-13(15)16-4-3-8(6-11(16)18)7-1-2-10(17)9(5-7)12(19)20/h1-6,13,17H,(H,19,20)
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n/an/a 1.54E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX-1 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50303169
PNG
(CHEMBL571852 | N-Acetyl-4-(N-difluoromethyl-1,2-di...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1C(O)=O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H12F2N2O6S/c1-8(20)18-26(24,25)12-3-2-9(6-11(12)14(22)23)10-4-5-19(15(16)17)13(21)7-10/h2-7,15H,1H3,(H,18,20)(H,22,23)
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n/an/a 1.76E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50303171
PNG
(4-(N-Difluoromethyl-1,2-dihydropyrid-2-one-4-yl)sa...)
Show SMILES OC(=O)c1ccc(cc1O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C13H9F2NO4/c14-13(15)16-4-3-8(6-11(16)18)7-1-2-9(12(19)20)10(17)5-7/h1-6,13,17H,(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 bovine COX-1 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50303169
PNG
(CHEMBL571852 | N-Acetyl-4-(N-difluoromethyl-1,2-di...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1C(O)=O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H12F2N2O6S/c1-8(20)18-26(24,25)12-3-2-9(6-11(12)14(22)23)10-4-5-19(15(16)17)13(21)7-10/h2-7,15H,1H3,(H,18,20)(H,22,23)
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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 bovine COX-1 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50303170
PNG
(CHEMBL579022 | N-Acetyl-5-(N-difluoromethyl-1,2-di...)
Show SMILES CC(=O)NS(=O)(=O)c1cc(ccc1C(O)=O)-c1ccn(C(F)F)c(=O)c1
Show InChI InChI=1S/C15H12F2N2O6S/c1-8(20)18-26(24,25)12-6-9(2-3-11(12)14(22)23)10-4-5-19(15(16)17)13(21)7-10/h2-7,15H,1H3,(H,18,20)(H,22,23)
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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 bovine COX-1 by enzyme immuno assay


Bioorg Med Chem Lett 19: 6855-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.083
BindingDB Entry DOI: 10.7270/Q2D79CB6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%