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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase' and Ligand = 'BDBM22952'   
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))
BDBM22952
PNG
(CHEMBL73572 | Indomethacin derivative, 5 | methyl ...)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 250n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]-AA (50 uM) was determined


J Med Chem 43: 2860-70 (2000)


BindingDB Entry DOI: 10.7270/Q22806VP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22952
PNG
(CHEMBL73572 | Indomethacin derivative, 5 | methyl ...)
Show SMILES COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 250n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair