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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase' and Ligand = 'BDBM50207446'   
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
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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320n/an/an/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 preincubated before addition of [1-14C]arachidonic acid


J Biol Chem 282: 16379-90 (2007)


Article DOI: 10.1074/jbc.M609883200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 7n/an/an/an/an/an/a



Institute for Chemical Biology and Center in Molecular Toxicology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 50: 1425-41 (2007)


Article DOI: 10.1021/jm0613166
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 60n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Bioorg Med Chem Lett 26: 1516-20 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 107n/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid


J Biol Chem 282: 16379-90 (2007)


Article DOI: 10.1074/jbc.M609883200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 130n/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 mediated PGE2 production in IL-1-beta-induced human dermal fibroblast cells


J Biol Chem 282: 16379-90 (2007)


Article DOI: 10.1074/jbc.M609883200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 140n/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 mediated PGE2 production in human whole blood


J Biol Chem 282: 16379-90 (2007)


Article DOI: 10.1074/jbc.M609883200
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2932-42 (2012)


Article DOI: 10.1021/jm201706b
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)