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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase-2' and Monomerid = 50029593   
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-2 (COX-2)


(Mus musculus (Mouse))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay


Bioorg Med Chem Lett 24: 1958-62 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.074
BindingDB Entry DOI: 10.7270/Q2SN0BGQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 22n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.


J Med Chem 42: 1151-60 (1999)


Article DOI: 10.1021/jm9805081
BindingDB Entry DOI: 10.7270/Q24X56Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 22n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line


J Med Chem 42: 1161-9 (1999)


Article DOI: 10.1021/jm980570y
BindingDB Entry DOI: 10.7270/Q2154G6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 50n/an/an/an/an/an/a



University of Medicine and Pharmacy at Ho Chi Minh City

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem Lett 19: 1650-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.001
BindingDB Entry DOI: 10.7270/Q28052HJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 810n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem 18: 597-604 (2010)


Article DOI: 10.1016/j.bmc.2009.12.008
BindingDB Entry DOI: 10.7270/Q2RF5V4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay


J Nat Prod 74: 1779-86 (2011)


Article DOI: 10.1021/np200343t
BindingDB Entry DOI: 10.7270/Q26974ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Graz

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledens COX2 assessed as PGE2 level by EIA


Bioorg Med Chem 18: 2809-15 (2010)


Article DOI: 10.1016/j.bmc.2009.10.031
BindingDB Entry DOI: 10.7270/Q2MG7PNG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



Karl-Franzens-Universit£t Graz

Curated by ChEMBL


Assay Description
Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay


Bioorg Med Chem 17: 4459-65 (2009)


Article DOI: 10.1016/j.bmc.2009.05.018
BindingDB Entry DOI: 10.7270/Q2SX6D9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 5.30E+4n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX2 assessed as PGE2 production preincubated for 10 mins


J Nat Prod 61: 2-7 (1998)


Article DOI: 10.1021/np970343j
BindingDB Entry DOI: 10.7270/Q2JS9RBH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50029593
PNG
(CHEMBL7162 | N-(2-(cyclohexyloxy)-4-nitrophenyl)me...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O
Show InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
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n/an/a 7.32E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of sheep COX2 by spectrophotometry


J Med Chem 53: 6560-71 (2010)


Article DOI: 10.1021/jm100398z
BindingDB Entry DOI: 10.7270/Q21R6QQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)