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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase-2' and Monomerid = 50129504   
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


(Bos taurus)
BDBM50129504
PNG
(6-Ethylsulfanyl-3-(4-methanesulfonyl-phenyl)-4-phe...)
Show SMILES CCSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)


J Med Chem 46: 4872-82 (2003)


Article DOI: 10.1021/jm0302391
BindingDB Entry DOI: 10.7270/Q20V8DHZ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50129504
PNG
(6-Ethylsulfanyl-3-(4-methanesulfonyl-phenyl)-4-phe...)
Show SMILES CCSc1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1
Show InChI InChI=1S/C20H18O4S2/c1-3-25-18-13-17(14-7-5-4-6-8-14)19(20(21)24-18)15-9-11-16(12-10-15)26(2,22)23/h4-13H,3H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
In vitro inhibition against ovine Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 13: 2205-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00391-3
BindingDB Entry DOI: 10.7270/Q2J102KC
More data for this
Ligand-Target Pair