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PubMed code 27344214

Compile data set for download or QSAR
Found 16 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



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50180630
PNG
(CHEMBL3814616)
Show SMILES Fc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
Show InChI InChI=1S/C23H19FN4O2S/c24-16-8-10-18(11-9-16)26-21(29)15-31-23-27-20-7-2-1-6-19(20)22(30)28(23)14-12-17-5-3-4-13-25-17/h1-11,13H,12,14-15H2,(H,26,29)
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n/an/a 330n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50180632
PNG
(CHEMBL3813998)
Show SMILES COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
Show InChI InChI=1S/C26H26N4O5S/c1-33-21-14-18(15-22(34-2)24(21)35-3)28-23(31)16-36-26-29-20-10-5-4-9-19(20)25(32)30(26)13-11-17-8-6-7-12-27-17/h4-10,12,14-15H,11,13,16H2,1-3H3,(H,28,31)
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n/an/a 400n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50180635
PNG
(CHEMBL3815106)
Show SMILES NNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
Show InChI InChI=1S/C17H17N5O2S/c18-21-15(23)11-25-17-20-14-7-2-1-6-13(14)16(24)22(17)10-8-12-5-3-4-9-19-12/h1-7,9H,8,10-11,18H2,(H,21,23)
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n/an/a 700n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50180633
PNG
(CHEMBL3814898)
Show SMILES COc1cc(NC(=O)CCSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
Show InChI InChI=1S/C27H28N4O5S/c1-34-22-16-19(17-23(35-2)25(22)36-3)29-24(32)12-15-37-27-30-21-10-5-4-9-20(21)26(33)31(27)14-11-18-8-6-7-13-28-18/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,29,32)
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n/an/a 700n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50180631
PNG
(CHEMBL3813973)
Show SMILES COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
Show InChI InChI=1S/C24H22N4O3S/c1-31-19-11-9-18(10-12-19)26-22(29)16-32-24-27-21-8-3-2-7-20(21)23(30)28(24)15-13-17-6-4-5-14-25-17/h2-12,14H,13,15-16H2,1H3,(H,26,29)
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n/an/a 800n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50180629
PNG
(CHEMBL3814962)
Show SMILES Sc1nc2ccccc2c(=O)n1CCc1ccccn1
Show InChI InChI=1S/C15H13N3OS/c19-14-12-6-1-2-7-13(12)17-15(20)18(14)10-8-11-5-3-4-9-16-11/h1-7,9H,8,10H2,(H,17,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50180634
PNG
(CHEMBL3814371)
Show SMILES Fc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
Show InChI InChI=1S/C23H18FN3O2S/c24-17-10-8-16(9-11-17)21(28)15-30-23-26-20-7-2-1-6-19(20)22(29)27(23)14-12-18-5-3-4-13-25-18/h1-11,13H,12,14-15H2
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n/an/a 1.04E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50180633
PNG
(CHEMBL3814898)
Show SMILES COc1cc(NC(=O)CCSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
Show InChI InChI=1S/C27H28N4O5S/c1-34-22-16-19(17-23(35-2)25(22)36-3)29-24(32)12-15-37-27-30-21-10-5-4-9-20(21)26(33)31(27)14-11-18-8-6-7-13-28-18/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,29,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50180634
PNG
(CHEMBL3814371)
Show SMILES Fc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
Show InChI InChI=1S/C23H18FN3O2S/c24-17-10-8-16(9-11-17)21(28)15-30-23-26-20-7-2-1-6-19(20)22(29)27(23)14-12-18-5-3-4-13-25-18/h1-11,13H,12,14-15H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
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



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50180635
PNG
(CHEMBL3815106)
Show SMILES NNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
Show InChI InChI=1S/C17H17N5O2S/c18-21-15(23)11-25-17-20-14-7-2-1-6-13(14)16(24)22(17)10-8-12-5-3-4-9-19-12/h1-7,9H,8,10-11,18H2,(H,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50180629
PNG
(CHEMBL3814962)
Show SMILES Sc1nc2ccccc2c(=O)n1CCc1ccccn1
Show InChI InChI=1S/C15H13N3OS/c19-14-12-6-1-2-7-13(12)17-15(20)18(14)10-8-11-5-3-4-9-16-11/h1-7,9H,8,10H2,(H,17,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50180632
PNG
(CHEMBL3813998)
Show SMILES COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
Show InChI InChI=1S/C26H26N4O5S/c1-33-21-14-18(15-22(34-2)24(21)35-3)28-23(31)16-36-26-29-20-10-5-4-9-19(20)25(32)30(26)13-11-17-8-6-7-12-27-17/h4-10,12,14-15H,11,13,16H2,1-3H3,(H,28,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50180631
PNG
(CHEMBL3813973)
Show SMILES COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
Show InChI InChI=1S/C24H22N4O3S/c1-31-19-11-9-18(10-12-19)26-22(29)16-32-24-27-21-8-3-2-7-20(21)23(30)28(24)15-13-17-6-4-5-14-25-17/h2-12,14H,13,15-16H2,1H3,(H,26,29)
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King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50180630
PNG
(CHEMBL3814616)
Show SMILES Fc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
Show InChI InChI=1S/C23H19FN4O2S/c24-16-8-10-18(11-9-16)26-21(29)15-31-23-27-20-7-2-1-6-19(20)22(30)28(23)14-12-17-5-3-4-13-25-17/h1-11,13H,12,14-15H2,(H,26,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA


Bioorg Med Chem 24: 3818-28 (2016)


Article DOI: 10.1016/j.bmc.2016.06.026
BindingDB Entry DOI: 10.7270/Q2QV3PDJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%