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BDBM50393041 CHEMBL2152711

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

InChI Key: InChIKey=PPZACZHHARMQQU-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50393041   
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))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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PC cid
PC sid
UniChem
Article
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n/an/a 890n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human mPGES-1


ACS Med Chem Lett 3: 703-704 (2012)


Article DOI: 10.1021/ml300201e
BindingDB Entry DOI: 10.7270/Q21837MS
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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n/an/a 2.77E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human mPGES-1 assessed as production of PGE2 by cell based assay


ACS Med Chem Lett 3: 703-704 (2012)


Article DOI: 10.1021/ml300201e
BindingDB Entry DOI: 10.7270/Q21837MS
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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n/an/a 0.885n/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))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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n/an/a 2.80n/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))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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n/an/a 0.792n/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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
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n/an/a 792n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human whole blood


ACS Med Chem Lett 3: 703-704 (2012)


Article DOI: 10.1021/ml300201e
BindingDB Entry DOI: 10.7270/Q21837MS
More data for this
Ligand-Target Pair