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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cyclooxygenase' and Ligand = 'BDBM50253879'   
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))
BDBM50253879
PNG
(CHEMBL459720 | ethyl 2-(4-chloro-6-(2,3-dimethylph...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)OCC
Show InChI InChI=1S/C22H30ClN3O2S/c1-5-7-8-9-13-18(21(27)28-6-2)29-22-25-19(23)14-20(26-22)24-17-12-10-11-15(3)16(17)4/h10-12,14,18H,5-9,13H2,1-4H3,(H,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair