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BDBM50430939 CHEMBL2336519

SMILES: Cc1cc(C)c2oc(nc2c1)-c1ccc(C)c(NC(=O)c2cccc(c2)[N+]([O-])=O)c1

InChI Key: InChIKey=OIYNIULYIODNSU-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50430939   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50430939
PNG
(CHEMBL2336519)
Show SMILES Cc1cc(C)c2oc(nc2c1)-c1ccc(C)c(NC(=O)c2cccc(c2)[N+]([O-])=O)c1
Show InChI InChI=1S/C23H19N3O4/c1-13-9-15(3)21-20(10-13)25-23(30-21)17-8-7-14(2)19(12-17)24-22(27)16-5-4-6-18(11-16)26(28)29/h4-12H,1-3H3,(H,24,27)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by...


J Med Chem 56: 3296-309 (2013)


Article DOI: 10.1021/jm301900x
BindingDB Entry DOI: 10.7270/Q2TB188S
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50430939
PNG
(CHEMBL2336519)
Show SMILES Cc1cc(C)c2oc(nc2c1)-c1ccc(C)c(NC(=O)c2cccc(c2)[N+]([O-])=O)c1
Show InChI InChI=1S/C23H19N3O4/c1-13-9-15(3)21-20(10-13)25-23(30-21)17-8-7-14(2)19(12-17)24-22(27)16-5-4-6-18(11-16)26(28)29/h4-12H,1-3H3,(H,24,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.60n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibitio...


J Med Chem 56: 3296-309 (2013)


Article DOI: 10.1021/jm301900x
BindingDB Entry DOI: 10.7270/Q2TB188S
More data for this
Ligand-Target Pair