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Compile Data Set for Download or QSAR

Found 18 hits from Dokki   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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 280n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058837
PNG
(CHEMBL3325733)
Show SMILES CN(C)c1c(\C=N\Nc2nc3ccccc3nc2O)c(C)nn1-c1ccccc1
Show InChI InChI=1S/C21H21N7O/c1-14-16(21(27(2)3)28(26-14)15-9-5-4-6-10-15)13-22-25-19-20(29)24-18-12-8-7-11-17(18)23-19/h4-13H,1-3H3,(H,23,25)(H,24,29)/b22-13+
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Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058832
PNG
(CHEMBL3325875)
Show SMILES CC(=O)N1CCN(CC1)c1c(\C=N\Nc2nc3ccccc3nc2O)c(C)nn1-c1ccccc1
Show InChI InChI=1S/C25H26N8O2/c1-17-20(16-26-29-23-24(35)28-22-11-7-6-10-21(22)27-23)25(32-14-12-31(13-15-32)18(2)34)33(30-17)19-8-4-3-5-9-19/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H,28,35)/b26-16+
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Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058839
PNG
(CHEMBL3325729)
Show SMILES CN1CCN(CC1)c1c(\C=N\Nc2nc3ccccc3nc2O)c(C)nn1-c1ccccc1
Show InChI InChI=1S/C24H26N8O/c1-17-19(16-25-28-22-23(33)27-21-11-7-6-10-20(21)26-22)24(31-14-12-30(2)13-15-31)32(29-17)18-8-4-3-5-9-18/h3-11,16H,12-15H2,1-2H3,(H,26,28)(H,27,33)/b25-16+
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Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058835
PNG
(CHEMBL3325872)
Show SMILES Cc1nn(c(N2CCOCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C23H23N7O2/c1-16-18(15-24-27-21-22(31)26-20-10-6-5-9-19(20)25-21)23(29-11-13-32-14-12-29)30(28-16)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3,(H,25,27)(H,26,31)/b24-15+
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Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058838
PNG
(CHEMBL3325730)
Show SMILES Cc1nn(c(OC2CCCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C24H24N6O2/c1-16-19(15-25-28-22-23(31)27-21-14-8-7-13-20(21)26-22)24(32-18-11-5-6-12-18)30(29-16)17-9-3-2-4-10-17/h2-4,7-10,13-15,18H,5-6,11-12H2,1H3,(H,26,28)(H,27,31)/b25-15+
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n/an/a 8.50E+3n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058833
PNG
(CHEMBL3325874)
Show SMILES Cc1nn(c(N2CCNCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C23H24N8O/c1-16-18(15-25-28-21-22(32)27-20-10-6-5-9-19(20)26-21)23(30-13-11-24-12-14-30)31(29-16)17-7-3-2-4-8-17/h2-10,15,24H,11-14H2,1H3,(H,26,28)(H,27,32)/b25-15+
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n/an/a 1.60E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058834
PNG
(CHEMBL3325873)
Show SMILES Cc1nn(c(N2CCCCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C24H25N7O/c1-17-19(16-25-28-22-23(32)27-21-13-7-6-12-20(21)26-22)24(30-14-8-3-9-15-30)31(29-17)18-10-4-2-5-11-18/h2,4-7,10-13,16H,3,8-9,14-15H2,1H3,(H,26,28)(H,27,32)/b25-16+
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n/an/a 2.20E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50058836
PNG
(CHEMBL3325870)
Show SMILES Cc1nn(c(Cl)c1\C=N\Nc1nc2ccccc2[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C19H15ClN6O/c1-12-14(17(20)26(25-12)13-7-3-2-4-8-13)11-21-24-18-19(27)23-16-10-6-5-9-15(16)22-18/h2-11H,1H3,(H,22,24)(H,23,27)/b21-11+
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n/an/a 3.20E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
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>5.00E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058836
PNG
(CHEMBL3325870)
Show SMILES Cc1nn(c(Cl)c1\C=N\Nc1nc2ccccc2[nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C19H15ClN6O/c1-12-14(17(20)26(25-12)13-7-3-2-4-8-13)11-21-24-18-19(27)23-16-10-6-5-9-15(16)22-18/h2-11H,1H3,(H,22,24)(H,23,27)/b21-11+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058835
PNG
(CHEMBL3325872)
Show SMILES Cc1nn(c(N2CCOCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C23H23N7O2/c1-16-18(15-24-27-21-22(31)26-20-10-6-5-9-19(20)25-21)23(29-11-13-32-14-12-29)30(28-16)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3,(H,25,27)(H,26,31)/b24-15+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058837
PNG
(CHEMBL3325733)
Show SMILES CN(C)c1c(\C=N\Nc2nc3ccccc3nc2O)c(C)nn1-c1ccccc1
Show InChI InChI=1S/C21H21N7O/c1-14-16(21(27(2)3)28(26-14)15-9-5-4-6-10-15)13-22-25-19-20(29)24-18-12-8-7-11-17(18)23-19/h4-13H,1-3H3,(H,23,25)(H,24,29)/b22-13+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058833
PNG
(CHEMBL3325874)
Show SMILES Cc1nn(c(N2CCNCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C23H24N8O/c1-16-18(15-25-28-21-22(32)27-20-10-6-5-9-19(20)26-21)23(30-13-11-24-12-14-30)31(29-16)17-7-3-2-4-8-17/h2-10,15,24H,11-14H2,1H3,(H,26,28)(H,27,32)/b25-15+
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Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058832
PNG
(CHEMBL3325875)
Show SMILES CC(=O)N1CCN(CC1)c1c(\C=N\Nc2nc3ccccc3nc2O)c(C)nn1-c1ccccc1
Show InChI InChI=1S/C25H26N8O2/c1-17-20(16-26-29-23-24(35)28-22-11-7-6-10-21(22)27-23)25(32-14-12-31(13-15-32)18(2)34)33(30-17)19-8-4-3-5-9-19/h3-11,16H,12-15H2,1-2H3,(H,27,29)(H,28,35)/b26-16+
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Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058839
PNG
(CHEMBL3325729)
Show SMILES CN1CCN(CC1)c1c(\C=N\Nc2nc3ccccc3nc2O)c(C)nn1-c1ccccc1
Show InChI InChI=1S/C24H26N8O/c1-17-19(16-25-28-22-23(33)27-21-11-7-6-10-20(21)26-22)24(31-14-12-30(2)13-15-31)32(29-17)18-8-4-3-5-9-18/h3-11,16H,12-15H2,1-2H3,(H,26,28)(H,27,33)/b25-16+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058838
PNG
(CHEMBL3325730)
Show SMILES Cc1nn(c(OC2CCCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C24H24N6O2/c1-16-19(15-25-28-22-23(31)27-21-14-8-7-13-20(21)26-22)24(32-18-11-5-6-12-18)30(29-16)17-9-3-2-4-10-17/h2-4,7-10,13-15,18H,5-6,11-12H2,1H3,(H,26,28)(H,27,31)/b25-15+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50058834
PNG
(CHEMBL3325873)
Show SMILES Cc1nn(c(N2CCCCC2)c1\C=N\Nc1nc2ccccc2nc1O)-c1ccccc1
Show InChI InChI=1S/C24H25N7O/c1-17-19(16-25-28-22-23(32)27-21-13-7-6-12-20(21)26-22)24(30-14-8-3-9-15-30)31(29-17)18-10-4-2-5-11-18/h2,4-7,10-13,16H,3,8-9,14-15H2,1H3,(H,26,28)(H,27,32)/b25-16+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Dokki

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1 assessed as reduction in PGH2 production using arachidonic acid substrate by enzyme immunoassay


Eur J Med Chem 86: 122-32 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.048
BindingDB Entry DOI: 10.7270/Q2GQ70D7
More data for this
Ligand-Target Pair