BDBM50393042 CHEMBL2152712

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

InChI Key: InChIKey=MBAHGUNQNAJTLD-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

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 7 hits for monomerid = 50393042   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393042 (CHEMBL2152712) Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393042 (CHEMBL2152712) Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393042 (CHEMBL2152712) Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393042 (CHEMBL2152712) Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	0.241	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393042 (CHEMBL2152712) Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	0.744	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Prostaglandin E synthase (Canis familiaris)	BDBM50393042 (CHEMBL2152712) Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	0.555	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mPGES1 in LPS-induced dog whole blood assessed as suppression of PGE2 response pre-incubated for 30 mins followed by LPS addition and m...				J Med Chem 59: 194-205 (2016) BindingDB Entry DOI: 10.7270/Q2474CQR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393042 (CHEMBL2152712) Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	0.870	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)