High-throughput virtual screening identifies novel N′-(1-phenylethylidene)-benzohydrazides as potent, specific, and reversible LSD1 inhibitors

…, DJ Bearss, H Vankayalapati, S Sharma

Index: Sorna, Venkataswamy; Theisen, Emily R.; Stephens, Bret; Warner, Steven L.; Bearss, David J.; Vankayalapati, Hariprasad; Sharma, Sunil Journal of Medicinal Chemistry, 2013 , vol. 56, # 23 p. 9496 - 9508

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Citation Number: 44

Abstract

Lysine specific demethylase 1 (LSD1) plays an important role in regulating histone lysine methylation at residues K4 and K9 on histone H3 and is an attractive therapeutic target in multiple malignancies. Here we report a structure-based virtual screen of a compound library containing∼ 2 million small molecular entities. Computational docking and scoring followed by biochemical screening led to the identification of a novel N′-(1- ...