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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' and Ligand = 'BDBM50302403'   
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 E synthase


(Homo sapiens (Human))
BDBM50302403
PNG
(6,9-dibromo-2-(2-chloro-6-fluorophenyl)-1H-phenant...)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccc(Br)cc1c1cc(Br)ccc21
Show InChI InChI=1S/C21H10Br2ClFN2/c22-10-4-6-12-14(8-10)15-9-11(23)5-7-13(15)20-19(12)26-21(27-20)18-16(24)2-1-3-17(18)25/h1-9H,(H,26,27)
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PC sid
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Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Displacement of [3H]PGH2 from human recombinant PGES1 expressed in CHOK1 cells


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50302403
PNG
(6,9-dibromo-2-(2-chloro-6-fluorophenyl)-1H-phenant...)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccc(Br)cc1c1cc(Br)ccc21
Show InChI InChI=1S/C21H10Br2ClFN2/c22-10-4-6-12-14(8-10)15-9-11(23)5-7-13(15)20-19(12)26-21(27-20)18-16(24)2-1-3-17(18)25/h1-9H,(H,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum


Bioorg Med Chem Lett 19: 5837-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.085
BindingDB Entry DOI: 10.7270/Q2MG7PKK
More data for this
Ligand-Target Pair