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BDBM50142264 CHEMBL3758186

SMILES: CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1

InChI Key: InChIKey=RPKSAVYFACDWIP-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50142264   
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))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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PubMed
n/an/a 1.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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PubMed
n/an/a 0.385n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 0.853n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair