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PubMed code 20655211

Compile data set for download or QSAR
Found 18 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 65n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50324803
PNG
((2-(4-(methylsulfonyl)phenyl)but-1-ene-1,1-diyl)di...)
Show SMILES CCC(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H22O2S/c1-3-22(18-14-16-21(17-15-18)26(2,24)25)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,3H2,1-2H3
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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 EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50324804
PNG
((2-(4-(methylsulfonyl)phenyl)hex-1-ene-1,1-diyl)di...)
Show SMILES CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H26O2S/c1-3-4-15-24(20-16-18-23(19-17-20)28(2,26)27)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,16-19H,3-4,15H2,1-2H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50324801
PNG
(1-methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenyl...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C26H28O3S/c1-4-5-11-25(20-14-18-24(19-15-20)30(3,27)28)26(21-9-7-6-8-10-21)22-12-16-23(29-2)17-13-22/h6-10,12-19H,4-5,11H2,1-3H3/b26-25-
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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 human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324804
PNG
((2-(4-(methylsulfonyl)phenyl)hex-1-ene-1,1-diyl)di...)
Show SMILES CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H26O2S/c1-3-4-15-24(20-16-18-23(19-17-20)28(2,26)27)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,16-19H,3-4,15H2,1-2H3
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n/an/a 9.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50324800
PNG
(1-methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenyl...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C24H24O3S/c1-4-23(18-12-16-22(17-13-18)28(3,25)26)24(19-8-6-5-7-9-19)20-10-14-21(27-2)15-11-20/h5-17H,4H2,1-3H3/b24-23-
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n/an/a 1.07E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50324799
PNG
(4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H26O3S/c1-3-4-10-24(19-13-17-23(18-14-19)29(2,27)28)25(20-8-6-5-7-9-20)21-11-15-22(26)16-12-21/h5-9,11-18,26H,3-4,10H2,1-2H3/b25-24-
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PubMed
n/an/a 1.18E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50324802
PNG
(1-(2-fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(OCCF)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C27H29FO3S/c1-3-4-10-26(21-13-17-25(18-14-21)32(2,29)30)27(22-8-6-5-7-9-22)23-11-15-24(16-12-23)31-20-19-28/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-
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n/an/a 2.23E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324803
PNG
((2-(4-(methylsulfonyl)phenyl)but-1-ene-1,1-diyl)di...)
Show SMILES CCC(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H22O2S/c1-3-22(18-14-16-21(17-15-18)26(2,24)25)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,3H2,1-2H3
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n/an/a 3.16E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324801
PNG
(1-methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenyl...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C26H28O3S/c1-4-5-11-25(20-14-18-24(19-15-20)30(3,27)28)26(21-9-7-6-8-10-21)22-12-16-23(29-2)17-13-22/h6-10,12-19H,4-5,11H2,1-3H3/b26-25-
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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 EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324805
PNG
((4-fluoro-2-(4-(methylsulfonyl)phenyl)but-1-ene-1,...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCF)=C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H21FO2S/c1-27(25,26)21-14-12-18(13-15-21)22(16-17-24)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
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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 EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50324805
PNG
((4-fluoro-2-(4-(methylsulfonyl)phenyl)but-1-ene-1,...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CCF)=C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H21FO2S/c1-27(25,26)21-14-12-18(13-15-21)22(16-17-24)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
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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 human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324802
PNG
(1-(2-fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(OCCF)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C27H29FO3S/c1-3-4-10-26(21-13-17-25(18-14-21)32(2,29)30)27(22-8-6-5-7-9-22)23-11-15-24(16-12-23)31-20-19-28/h5-9,11-18H,3-4,10,19-20H2,1-2H3/b27-26-
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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 EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50324798
PNG
(4-(2-(4-(methylsulfonyl)phenyl)-1-phenylbut-1-enyl...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H22O3S/c1-3-22(17-11-15-21(16-12-17)27(2,25)26)23(18-7-5-4-6-8-18)19-9-13-20(24)14-10-19/h4-16,24H,3H2,1-2H3/b23-22-
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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 human recombinant COX2 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324800
PNG
(1-methoxy-4-(2-(4-(methylsulfonyl)phenyl)-1-phenyl...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C24H24O3S/c1-4-23(18-12-16-22(17-13-18)28(3,25)26)24(19-8-6-5-7-9-19)20-10-14-21(27-2)15-11-20/h5-17H,4H2,1-3H3/b24-23-
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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 ovine COX1 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324799
PNG
(4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl...)
Show SMILES CCCC\C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H26O3S/c1-3-4-10-24(19-13-17-23(18-14-19)29(2,27)28)25(20-8-6-5-7-9-20)21-11-15-22(26)16-12-21/h5-9,11-18,26H,3-4,10H2,1-2H3/b25-24-
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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 EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50324798
PNG
(4-(2-(4-(methylsulfonyl)phenyl)-1-phenylbut-1-enyl...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C23H22O3S/c1-3-22(17-11-15-21(16-12-17)27(2,25)26)23(18-7-5-4-6-8-18)19-9-13-20(24)14-10-19/h4-16,24H,3H2,1-2H3/b23-22-
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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 EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
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 1.16E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by EIA


Bioorg Med Chem Lett 20: 5245-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.155
BindingDB Entry DOI: 10.7270/Q2RX9C9R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%