Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50040354   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393040 (CHEMBL2152710) Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19BrN4O2/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	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	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
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393040 (CHEMBL2152710) Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19BrN4O2/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	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	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
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))	BDBM50393040 (CHEMBL2152710) Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C16H19BrN4O2/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	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	607	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
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))	BDBM50393041 (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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	792	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
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))	BDBM50393041 (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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	890	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
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50393041 (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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.77E+3	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