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PubMed code 22019186

Compile data set for download or QSAR
Found 6 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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Article
PubMed
n/an/a 360n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as PGE2 formation preincubated for 10 mins by ELISA


Eur J Med Chem 46: 5763-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.015
BindingDB Entry DOI: 10.7270/Q2QN6770
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Bos taurus)
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 2.16E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 assessed as PGE2 formation preincubated for 10 mins by ELISA


Eur J Med Chem 46: 5763-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.015
BindingDB Entry DOI: 10.7270/Q2QN6770
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Bos taurus)
BDBM50363999
PNG
(CHEMBL1950247)
Show SMILES Cc1cc(O)c(C2=NN(C(C2)c2ccccc2O)c2ccc(cc2)S(N)(=O)=O)c(C)c1Cl
Show InChI InChI=1S/C23H22ClN3O4S/c1-13-11-21(29)22(14(2)23(13)24)18-12-19(17-5-3-4-6-20(17)28)27(26-18)15-7-9-16(10-8-15)32(25,30)31/h3-11,19,28-29H,12H2,1-2H3,(H2,25,30,31)
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n/an/a 6.54E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 assessed as PGE2 formation preincubated for 10 mins by ELISA


Eur J Med Chem 46: 5763-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.015
BindingDB Entry DOI: 10.7270/Q2QN6770
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50363998
PNG
(CHEMBL1950245)
Show SMILES Cc1cc(O)c(C2=NN(C(C2)c2ccc(Cl)cc2)c2ccc(cc2)S(N)(=O)=O)c(C)c1Cl
Show InChI InChI=1S/C23H21Cl2N3O3S/c1-13-11-21(29)22(14(2)23(13)25)19-12-20(15-3-5-16(24)6-4-15)28(27-19)17-7-9-18(10-8-17)32(26,30)31/h3-11,20,29H,12H2,1-2H3,(H2,26,30,31)
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n/an/a 8.77E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as PGE2 formation preincubated for 10 mins by ELISA


Eur J Med Chem 46: 5763-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.015
BindingDB Entry DOI: 10.7270/Q2QN6770
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50363999
PNG
(CHEMBL1950247)
Show SMILES Cc1cc(O)c(C2=NN(C(C2)c2ccccc2O)c2ccc(cc2)S(N)(=O)=O)c(C)c1Cl
Show InChI InChI=1S/C23H22ClN3O4S/c1-13-11-21(29)22(14(2)23(13)24)18-12-19(17-5-3-4-6-20(17)28)27(26-18)15-7-9-16(10-8-15)32(25,30)31/h3-11,19,28-29H,12H2,1-2H3,(H2,25,30,31)
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n/an/a 8.82E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as PGE2 formation preincubated for 10 mins by ELISA


Eur J Med Chem 46: 5763-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.015
BindingDB Entry DOI: 10.7270/Q2QN6770
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50363998
PNG
(CHEMBL1950245)
Show SMILES Cc1cc(O)c(C2=NN(C(C2)c2ccc(Cl)cc2)c2ccc(cc2)S(N)(=O)=O)c(C)c1Cl
Show InChI InChI=1S/C23H21Cl2N3O3S/c1-13-11-21(29)22(14(2)23(13)25)19-12-20(15-3-5-16(24)6-4-15)28(27-19)17-7-9-18(10-8-17)32(26,30)31/h3-11,20,29H,12H2,1-2H3,(H2,26,30,31)
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n/an/a 8.95E+4n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of bovine COX1 assessed as PGE2 formation preincubated for 10 mins by ELISA


Eur J Med Chem 46: 5763-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.015
BindingDB Entry DOI: 10.7270/Q2QN6770
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%