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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 = 'BDBM50443839'   
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))
BDBM50443839
PNG
(CHEMBL3094410)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc-3c(CCc4cc(OC)ccc-34)s2)n1)C(O)=O
Show InChI InChI=1S/C24H27ClN4O3S2/c1-3-4-5-6-7-18(22(30)31)34-23-26-19(25)13-20(27-23)28-24-29-21-16-10-9-15(32-2)12-14(16)8-11-17(21)33-24/h9-10,12-13,18H,3-8,11H2,1-2H3,(H,30,31)(H,26,27,28,29)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after ...


J Med Chem 56: 9031-44 (2013)


Article DOI: 10.1021/jm401557w
BindingDB Entry DOI: 10.7270/Q24B32R4
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50443839
PNG
(CHEMBL3094410)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(Nc2nc-3c(CCc4cc(OC)ccc-34)s2)n1)C(O)=O
Show InChI InChI=1S/C24H27ClN4O3S2/c1-3-4-5-6-7-18(22(30)31)34-23-26-19(25)13-20(27-23)28-24-29-21-16-10-9-15(32-2)12-14(16)8-11-17(21)33-24/h9-10,12-13,18H,3-8,11H2,1-2H3,(H,30,31)(H,26,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human A549 cells microsomes assessed as reduction in PGE2 formation by RP-HPLC assay


Bioorg Med Chem Lett 24: 3757-63 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.077
BindingDB Entry DOI: 10.7270/Q27W6DTR
More data for this
Ligand-Target Pair