Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' and Ligand = 'BDBM50168771'   

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))	BDBM50168771 (3-[1-(4-Chloro-benzyl)-3-(3,3-dimethyl-butyryl)-5-...) Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(C(=O)CC(C)(C)C)c2c1 Show InChI InChI=1S/C29H36ClNO3/c1-18(2)20-10-13-23-22(14-20)26(25(32)16-28(3,4)5)24(15-29(6,7)27(33)34)31(23)17-19-8-11-21(30)12-9-19/h8-14,18H,15-17H2,1-7H3,(H,33,34)	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	260	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay				J Med Chem 54: 3163-74 (2011) Article DOI: 10.1021/jm101309g BindingDB Entry DOI: 10.7270/Q2MS3T3J
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