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PubMed code 19596198

Compile data set for download or QSAR
Found 14 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 2


(Ovis aries (Sheep))		BDBM50295359
PNG
(3-(4-Fluorophenyl)-2-(4-methylsulfonylphenyl)-1,3-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1c1ccc(F)cc1
Show InChI InChI=1S/C21H16FNO3S2/c1-28(25,26)17-12-6-14(7-13-17)21-23(16-10-8-15(22)9-11-16)20(24)18-4-2-3-5-19(18)27-21/h2-13,21H,1H3
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n/an/a 50n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(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 60n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))		BDBM50295358
PNG
(3-(4-Methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-...)
Show SMILES Cc1ccc(cc1)N1C(Sc2ccccc2C1=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO3S2/c1-15-7-11-17(12-8-15)23-21(24)19-5-3-4-6-20(19)27-22(23)16-9-13-18(14-10-16)28(2,25)26/h3-14,22H,1-2H3
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n/an/a 60n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))		BDBM50295356
PNG
(3-Benzyl-2-(4-methylsulfonylphenyl)-1,3-benzthiazi...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C22H19NO3S2/c1-28(25,26)18-13-11-17(12-14-18)22-23(15-16-7-3-2-4-8-16)21(24)19-9-5-6-10-20(19)27-22/h2-14,22H,15H2,1H3
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n/an/a 70n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))		BDBM50295361
PNG
(2-(4-Methylsulfonylphenyl)-3-phenethyl-1,3-benzthi...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1CCc1ccccc1
Show InChI InChI=1S/C23H21NO3S2/c1-29(26,27)19-13-11-18(12-14-19)23-24(16-15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)28-23/h2-14,23H,15-16H2,1H3
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n/an/a 80n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))		BDBM50295357
PNG
(3-(4-Methoxyphenyl)-2-(4-methylsulfonylphenyl)-1,3...)
Show SMILES COc1ccc(cc1)N1C(Sc2ccccc2C1=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO4S2/c1-27-17-11-9-16(10-12-17)23-21(24)19-5-3-4-6-20(19)28-22(23)15-7-13-18(14-8-15)29(2,25)26/h3-14,22H,1-2H3
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n/an/a 110n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))		BDBM50295360
PNG
(2-(4-Methylsulfonylphenyl)-3-phenyl-1,3-benzthiazi...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1c1ccccc1
Show InChI InChI=1S/C21H17NO3S2/c1-27(24,25)17-13-11-15(12-14-17)21-22(16-7-3-2-4-8-16)20(23)18-9-5-6-10-19(18)26-21/h2-14,21H,1H3
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n/an/a 120n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50295359
PNG
(3-(4-Fluorophenyl)-2-(4-methylsulfonylphenyl)-1,3-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1c1ccc(F)cc1
Show InChI InChI=1S/C21H16FNO3S2/c1-28(25,26)17-12-6-14(7-13-17)21-23(16-10-8-15(22)9-11-16)20(24)18-4-2-3-5-19(18)27-21/h2-13,21H,1H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50295357
PNG
(3-(4-Methoxyphenyl)-2-(4-methylsulfonylphenyl)-1,3...)
Show SMILES COc1ccc(cc1)N1C(Sc2ccccc2C1=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO4S2/c1-27-17-11-9-16(10-12-17)23-21(24)19-5-3-4-6-20(19)28-22(23)15-7-13-18(14-8-15)29(2,25)26/h3-14,22H,1-2H3
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n/an/a 1.48E+4n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50295356
PNG
(3-Benzyl-2-(4-methylsulfonylphenyl)-1,3-benzthiazi...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C22H19NO3S2/c1-28(25,26)18-13-11-17(12-14-18)22-23(15-16-7-3-2-4-8-16)21(24)19-9-5-6-10-20(19)27-22/h2-14,22H,15H2,1H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50295361
PNG
(2-(4-Methylsulfonylphenyl)-3-phenethyl-1,3-benzthi...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1CCc1ccccc1
Show InChI InChI=1S/C23H21NO3S2/c1-29(26,27)19-13-11-18(12-14-19)23-24(16-15-17-7-3-2-4-8-17)22(25)20-9-5-6-10-21(20)28-23/h2-14,23H,15-16H2,1H3
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n/an/a 1.59E+4n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50295358
PNG
(3-(4-Methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-...)
Show SMILES Cc1ccc(cc1)N1C(Sc2ccccc2C1=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C22H19NO3S2/c1-15-7-11-17(12-8-15)23-21(24)19-5-3-4-6-20(19)27-22(23)16-9-13-18(14-10-16)28(2,25)26/h3-14,22H,1-2H3
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n/an/a 1.61E+4n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))		BDBM50295360
PNG
(2-(4-Methylsulfonylphenyl)-3-phenyl-1,3-benzthiazi...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1Sc2ccccc2C(=O)N1c1ccccc1
Show InChI InChI=1S/C21H17NO3S2/c1-27(24,25)17-13-11-15(12-14-17)21-22(16-7-3-2-4-8-16)20(23)18-9-5-6-10-19(18)26-21/h2-14,21H,1H3
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n/an/a 1.65E+4n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
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 2.43E+4n/an/an/an/an/an/a



Shahid Beheshti University (M.C)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 by chemiluminescence assay

Bioorg Med Chem 17: 5369-73 (2009)


Article DOI: 10.1016/j.bmc.2009.06.056
BindingDB Entry DOI: 10.7270/Q2XS5VDJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%