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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin G/H synthase 2' and Ligand = 'BDBM22957'   
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22957
PNG
(2-(methylsulfanyl)phenyl 2-{1-[(4-chlorophenyl)car...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Oc3ccccc3SC)c2c1
Show InChI InChI=1S/C26H22ClNO4S/c1-16-20(15-25(29)32-23-6-4-5-7-24(23)33-3)21-14-19(31-2)12-13-22(21)28(16)26(30)17-8-10-18(27)11-9-17/h4-14H,15H2,1-3H3
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MMDB

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PubMed
n/an/a 60n/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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22957
PNG
(2-(methylsulfanyl)phenyl 2-{1-[(4-chlorophenyl)car...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Oc3ccccc3SC)c2c1
Show InChI InChI=1S/C26H22ClNO4S/c1-16-20(15-25(29)32-23-6-4-5-7-24(23)33-3)21-14-19(31-2)12-13-22(21)28(16)26(30)17-8-10-18(27)11-9-17/h4-14H,15H2,1-3H3
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 60n/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)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair