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PubMed code 27025563

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
Prostaglandin G/H synthase (Cyclooxygenase-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 300n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50152832
PNG
(CHEMBL3781409)
Show SMILES CC(=O)c1ccc(NCC(=O)N2N=C(CC2c2ccc(cc2)[N+]([O-])=O)c2ccccc2)cc1
Show InChI InChI=1/C25H22N4O4/c1-17(30)18-7-11-21(12-8-18)26-16-25(31)28-24(20-9-13-22(14-10-20)29(32)33)15-23(27-28)19-5-3-2-4-6-19/h2-14,24,26H,15-16H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50152833
PNG
(CHEMBL3781986)
Show SMILES CC(=O)c1ccc(NCC(=O)N2N=C(CC2c2ccc(cc2)[N+]([O-])=O)c2ccc(F)cc2)cc1
Show InChI InChI=1/C25H21FN4O4/c1-16(31)17-4-10-21(11-5-17)27-15-25(32)29-24(19-6-12-22(13-7-19)30(33)34)14-23(28-29)18-2-8-20(26)9-3-18/h2-13,24,27H,14-15H2,1H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50152835
PNG
(CHEMBL3780708)
Show SMILES CC(=O)Nc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)[N+]([O-])=O)C(C)=O
Show InChI InChI=1/C19H18N4O4/c1-12(24)20-16-7-3-14(4-8-16)18-11-19(22(21-18)13(2)25)15-5-9-17(10-6-15)23(26)27/h3-10,19H,11H2,1-2H3,(H,20,24)
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n/an/a 1.46E+4n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50152830
PNG
(CHEMBL3780916)
Show SMILES CC(=O)Nc1ccc(cc1)C1=NN(C(C1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1/C23H20ClN3O/c1-16(28)25-20-13-9-17(10-14-20)22-15-23(18-7-11-19(24)12-8-18)27(26-22)21-5-3-2-4-6-21/h2-14,23H,15H2,1H3,(H,25,28)
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n/an/a 3.07E+4n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
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>1.00E+5n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50152835
PNG
(CHEMBL3780708)
Show SMILES CC(=O)Nc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)[N+]([O-])=O)C(C)=O
Show InChI InChI=1/C19H18N4O4/c1-12(24)20-16-7-3-14(4-8-16)18-11-19(22(21-18)13(2)25)15-5-9-17(10-6-15)23(26)27/h3-10,19H,11H2,1-2H3,(H,20,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50152833
PNG
(CHEMBL3781986)
Show SMILES CC(=O)c1ccc(NCC(=O)N2N=C(CC2c2ccc(cc2)[N+]([O-])=O)c2ccc(F)cc2)cc1
Show InChI InChI=1/C25H21FN4O4/c1-16(31)17-4-10-21(11-5-17)27-15-25(32)29-24(19-6-12-22(13-7-19)30(33)34)14-23(28-29)18-2-8-20(26)9-3-18/h2-13,24,27H,14-15H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50152831
PNG
(CHEMBL3779958)
Show SMILES [O-][N+](=O)OCC(=O)N1N=C(CC1c1ccc(cc1)[N+]([O-])=O)c1ccc(F)cc1
Show InChI InChI=1/C17H13FN4O6/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(8-4-12)21(24)25)20(19-15)17(23)10-28-22(26)27/h1-8,16H,9-10H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50152831
PNG
(CHEMBL3779958)
Show SMILES [O-][N+](=O)OCC(=O)N1N=C(CC1c1ccc(cc1)[N+]([O-])=O)c1ccc(F)cc1
Show InChI InChI=1/C17H13FN4O6/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(8-4-12)21(24)25)20(19-15)17(23)10-28-22(26)27/h1-8,16H,9-10H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50152830
PNG
(CHEMBL3780916)
Show SMILES CC(=O)Nc1ccc(cc1)C1=NN(C(C1)c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1/C23H20ClN3O/c1-16(28)25-20-13-9-17(10-14-20)22-15-23(18-7-11-19(24)12-8-18)27(26-22)21-5-3-2-4-6-21/h2-14,23H,15H2,1H3,(H,25,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50152832
PNG
(CHEMBL3781409)
Show SMILES CC(=O)c1ccc(NCC(=O)N2N=C(CC2c2ccc(cc2)[N+]([O-])=O)c2ccccc2)cc1
Show InChI InChI=1/C25H22N4O4/c1-17(30)18-7-11-21(12-8-18)26-16-25(31)28-24(20-9-13-22(14-10-20)29(32)33)15-23(27-28)19-5-3-2-4-6-19/h2-14,24,26H,15-16H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Mansoura

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as production of PGH2-alpha preincubated for 5 mins followed by addition of su...


Bioorg Med Chem 24: 2032-42 (2016)


Article DOI: 10.1016/j.bmc.2016.03.032
BindingDB Entry DOI: 10.7270/Q2XK8HFX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%