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PubMed code 19296694

Compile data set for download or QSAR
Found 12 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))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Article
PubMed
n/an/a 120n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50248696
PNG
(1-(4-Methanesulfonylphenyl)-5-(2-chloropyridin-4-y...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccnc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c1-26(24,25)12-4-2-11(3-5-12)23-13(9-14(22-23)16(18,19)20)10-6-7-21-15(17)8-10/h2-9H,1H3
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PubMed
n/an/a 190n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50248699
PNG
(1-(4-aminosulfonylphenyl)-5-[4-(1-difluoromethyl-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(C(F)F)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C16H11F5N4O3S/c17-15(18)24-6-5-9(7-14(24)26)12-8-13(16(19,20)21)23-25(12)10-1-3-11(4-2-10)29(22,27)28/h1-8,15H,(H2,22,27,28)
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PubMed
n/an/a 690n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50248697
PNG
(1-(4-Aminosulfonylphenyl)-5-(2-chloropyridin-4-yl)...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccnc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C15H10ClF3N4O2S/c16-14-7-9(5-6-21-14)12-8-13(15(17,18)19)22-23(12)10-1-3-11(4-2-10)26(20,24)25/h1-8H,(H2,20,24,25)
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n/an/a 730n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
Cyclooxygenase-2


(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 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX2 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50248698
PNG
(1-(4-Methanesulfonylphenyl)-5-[4-(1-difluoromethyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(C(F)F)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C17H12F5N3O3S/c1-29(27,28)12-4-2-11(3-5-12)25-13(9-14(23-25)17(20,21)22)10-6-7-24(16(18)19)15(26)8-10/h2-9,16H,1H3
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PubMed
n/an/a 1.82E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
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 COX1 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Bos taurus)
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Bos taurus)
BDBM50248698
PNG
(1-(4-Methanesulfonylphenyl)-5-[4-(1-difluoromethyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(C(F)F)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C17H12F5N3O3S/c1-29(27,28)12-4-2-11(3-5-12)25-13(9-14(23-25)17(20,21)22)10-6-7-24(16(18)19)15(26)8-10/h2-9,16H,1H3
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PubMed
n/an/a 7.80E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50248697
PNG
(1-(4-Aminosulfonylphenyl)-5-(2-chloropyridin-4-yl)...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccnc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C15H10ClF3N4O2S/c16-14-7-9(5-6-21-14)12-8-13(15(17,18)19)22-23(12)10-1-3-11(4-2-10)26(20,24)25/h1-8H,(H2,20,24,25)
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50248699
PNG
(1-(4-aminosulfonylphenyl)-5-[4-(1-difluoromethyl-1...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccn(C(F)F)c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C16H11F5N4O3S/c17-15(18)24-6-5-9(7-14(24)26)12-8-13(16(19,20)21)23-25(12)10-1-3-11(4-2-10)29(22,27)28/h1-8,15H,(H2,22,27,28)
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n/an/a 1.31E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50248696
PNG
(1-(4-Methanesulfonylphenyl)-5-(2-chloropyridin-4-y...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccnc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c1-26(24,25)12-4-2-11(3-5-12)23-13(9-14(22-23)16(18,19)20)10-6-7-21-15(17)8-10/h2-9H,1H3
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n/an/a 2.58E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 by enzyme immunoassay


J Med Chem 52: 1525-9 (2009)


Article DOI: 10.1021/jm8015188
BindingDB Entry DOI: 10.7270/Q26Q1X5H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%