Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' and Ligand = 'BDBM50337659'   

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))	BDBM50337659 (1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-...) Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(Cl)cc1)Cc1cccc(c1)C#Cc1cccnc1 Show InChI InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-9-4-7-28(21-31)13-14-29-10-5-19-35-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(34)18-16-26/h3-10,15-22,25H,23-24H2,1-2H3,(H,36,38)	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	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Center for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of mPGES1				Bioorg Med Chem Lett 21: 1488-92 (2011) Article DOI: 10.1016/j.bmcl.2011.01.006 BindingDB Entry DOI: 10.7270/Q2XS5VNP
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50337659 (1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-...) Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(Cl)cc1)Cc1cccc(c1)C#Cc1cccnc1 Show InChI InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-9-4-7-28(21-31)13-14-29-10-5-19-35-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(34)18-16-26/h3-10,15-22,25H,23-24H2,1-2H3,(H,36,38)	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	240	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Center for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of mPGES1 in IL-1beta treated human A549 cell microsome assessed as inhibition of PGE2 production after 1 min in presence of 50% FBS				Bioorg Med Chem Lett 21: 1488-92 (2011) Article DOI: 10.1016/j.bmcl.2011.01.006 BindingDB Entry DOI: 10.7270/Q2XS5VNP
					More data for this Ligand-Target Pair
Prostaglandin E synthase (Homo sapiens (Human))	BDBM50337659 (1-(3-((4-chlorophenyl)ethynyl)benzyl)-3-isopropyl-...) Show SMILES CC(C)NC(=O)N(Cc1cccc(c1)C#Cc1ccc(Cl)cc1)Cc1cccc(c1)C#Cc1cccnc1 Show InChI InChI=1S/C33H28ClN3O/c1-25(2)36-33(38)37(24-31-9-4-7-28(21-31)13-14-29-10-5-19-35-22-29)23-30-8-3-6-27(20-30)12-11-26-15-17-32(34)18-16-26/h3-10,15-22,25H,23-24H2,1-2H3,(H,36,38)	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	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Center for Therapeutic Research Curated by ChEMBL					Assay Description Inhibition of mPGES1 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production				Bioorg Med Chem Lett 21: 1488-92 (2011) Article DOI: 10.1016/j.bmcl.2011.01.006 BindingDB Entry DOI: 10.7270/Q2XS5VNP
					More data for this Ligand-Target Pair