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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin G/H synthase 2' and Ligand = 'BDBM22955'   
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))
BDBM22955
PNG
(4-methoxyphenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-...)
Show SMILES COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
Show InChI InChI=1S/C26H22ClNO5/c1-16-22(15-25(29)33-20-10-8-19(31-2)9-11-20)23-14-21(32-3)12-13-24(23)28(16)26(30)17-4-6-18(27)7-5-17/h4-14H,15H2,1-3H3
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MMDB

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Article
PubMed
n/an/a 40n/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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22955
PNG
(4-methoxyphenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-...)
Show SMILES COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
Show InChI InChI=1S/C26H22ClNO5/c1-16-22(15-25(29)33-20-10-8-19(31-2)9-11-20)23-14-21(32-3)12-13-24(23)28(16)26(30)17-4-6-18(27)7-5-17/h4-14H,15H2,1-3H3
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 40n/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


(Mus musculus (Mouse))
BDBM22955
PNG
(4-methoxyphenyl 2-{1-[(4-chlorophenyl)carbonyl]-5-...)
Show SMILES COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
Show InChI InChI=1S/C26H22ClNO5/c1-16-22(15-25(29)33-20-10-8-19(31-2)9-11-20)23-14-21(32-3)12-13-24(23)28(16)26(30)17-4-6-18(27)7-5-17/h4-14H,15H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 50n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
Inhibition assays in triplicate were performed by preincubating enzyme (60-80 nM) and inhibitors (0-5 mM) for 20 min at 25°C followed by the add...


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