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PubMed code 17258905

Compile data set for download or QSAR
Found 22 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
Prostaglandin G/H synthase 1


(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 210n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203689
PNG
(1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-2-met...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN2O2S2/c1-23-17-19-11-16(20(17)14-7-5-13(18)6-8-14)12-3-9-15(10-4-12)24(2,21)22/h3-11H,1-2H3
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n/an/a 430n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203687
PNG
(1-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-2-me...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN2O2S2/c1-23-17-19-11-16(20(17)14-7-5-13(18)6-8-14)12-3-9-15(10-4-12)24(2,21)22/h3-11H,1-2H3
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n/an/a 470n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203693
PNG
(2-ethylthio-1-(4-fluorophenyl)-5-(4-methylsulfonyl...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H17FN2O2S2/c1-3-24-18-20-12-17(21(18)15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)25(2,22)23/h4-12H,3H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203692
PNG
(2-ethylthio-1-(4-methoxyphenyl)-5-(4-methylsulfony...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(OC)cc1
Show InChI InChI=1S/C19H20N2O3S2/c1-4-25-19-20-13-18(14-5-11-17(12-6-14)26(3,22)23)21(19)15-7-9-16(24-2)10-8-15/h5-13H,4H2,1-3H3
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n/an/a 510n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203686
PNG
(1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-me...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C17H15FN2O2S2/c1-23-17-19-11-16(20(17)14-7-5-13(18)6-8-14)12-3-9-15(10-4-12)24(2,21)22/h3-11H,1-2H3
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n/an/a 520n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203694
PNG
(5-(4-methylsulfonylphenyl)-2-methylthio-1-phenylim...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C17H16N2O2S2/c1-22-17-18-12-16(19(17)14-6-4-3-5-7-14)13-8-10-15(11-9-13)23(2,20)21/h3-12H,1-2H3
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n/an/a 580n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203691
PNG
(2-ethylthio-5-(4-methylsulfonylphenyl)-1-phenylimi...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C18H18N2O2S2/c1-3-23-18-19-13-17(20(18)15-7-5-4-6-8-15)14-9-11-16(12-10-14)24(2,21)22/h4-13H,3H2,1-2H3
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n/an/a 580n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203695
PNG
(1-(4-chlorophenyl)-2-ethylthio-5-(4-methylsulfonyl...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClN2O2S2/c1-3-24-18-20-12-17(21(18)15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)25(2,22)23/h4-12H,3H2,1-2H3
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n/an/a 820n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203688
PNG
(1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-2-m...)
Show SMILES COc1ccc(cc1)-n1c(SC)ncc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H18N2O3S2/c1-23-15-8-6-14(7-9-15)20-17(12-19-18(20)24-2)13-4-10-16(11-5-13)25(3,21)22/h4-12H,1-3H3
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n/an/a 2.61E+3n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50203690
PNG
(1-(4-bromophenyl)-2-ethylthio-5-(4-methylsulfonylp...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C18H17BrN2O2S2/c1-3-24-18-20-12-17(21(18)15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)25(2,22)23/h4-12H,3H2,1-2H3
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n/an/a>4.00E+3n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203689
PNG
(1-(4-bromophenyl)-5-(4-methylsulfonylphenyl)-2-met...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN2O2S2/c1-23-17-19-11-16(20(17)14-7-5-13(18)6-8-14)12-3-9-15(10-4-12)24(2,21)22/h3-11H,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203694
PNG
(5-(4-methylsulfonylphenyl)-2-methylthio-1-phenylim...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C17H16N2O2S2/c1-22-17-18-12-16(19(17)14-6-4-3-5-7-14)13-8-10-15(11-9-13)23(2,20)21/h3-12H,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203686
PNG
(1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-me...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C17H15FN2O2S2/c1-23-17-19-11-16(20(17)14-7-5-13(18)6-8-14)12-3-9-15(10-4-12)24(2,21)22/h3-11H,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203688
PNG
(1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-2-m...)
Show SMILES COc1ccc(cc1)-n1c(SC)ncc1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H18N2O3S2/c1-23-15-8-6-14(7-9-15)20-17(12-19-18(20)24-2)13-4-10-16(11-5-13)25(3,21)22/h4-12H,1-3H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203693
PNG
(2-ethylthio-1-(4-fluorophenyl)-5-(4-methylsulfonyl...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H17FN2O2S2/c1-3-24-18-20-12-17(21(18)15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)25(2,22)23/h4-12H,3H2,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203687
PNG
(1-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-2-me...)
Show SMILES CSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN2O2S2/c1-23-17-19-11-16(20(17)14-7-5-13(18)6-8-14)12-3-9-15(10-4-12)24(2,21)22/h3-11H,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203695
PNG
(1-(4-chlorophenyl)-2-ethylthio-5-(4-methylsulfonyl...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClN2O2S2/c1-3-24-18-20-12-17(21(18)15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)25(2,22)23/h4-12H,3H2,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
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>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203690
PNG
(1-(4-bromophenyl)-2-ethylthio-5-(4-methylsulfonylp...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C18H17BrN2O2S2/c1-3-24-18-20-12-17(21(18)15-8-6-14(19)7-9-15)13-4-10-16(11-5-13)25(2,22)23/h4-12H,3H2,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203691
PNG
(2-ethylthio-5-(4-methylsulfonylphenyl)-1-phenylimi...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccccc1
Show InChI InChI=1S/C18H18N2O2S2/c1-3-23-18-19-13-17(20(18)15-7-5-4-6-8-15)14-9-11-16(12-10-14)24(2,21)22/h4-13H,3H2,1-2H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50203692
PNG
(2-ethylthio-1-(4-methoxyphenyl)-5-(4-methylsulfony...)
Show SMILES CCSc1ncc(-c2ccc(cc2)S(C)(=O)=O)n1-c1ccc(OC)cc1
Show InChI InChI=1S/C19H20N2O3S2/c1-4-25-19-20-13-18(14-5-11-17(12-6-14)26(3,22)23)21(19)15-7-9-16(24-2)10-8-15/h5-13H,4H2,1-3H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2


Bioorg Med Chem 15: 1976-82 (2007)


Article DOI: 10.1016/j.bmc.2006.12.041
BindingDB Entry DOI: 10.7270/Q2S75FZ0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%