Discovery of picomolar ABL kinase inhibitors equipotent for wild type and T315I mutant via structure-based de novo design

H Park, S Hong, J Kim, S Hong

Index: Park, Hwangseo; Hong, Seunghee; Kim, Jinhee; Hong, Sungwoo Journal of the American Chemical Society, 2013 , vol. 135, # 22 p. 8227 - 8237

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Citation Number: 14

Abstract

Although the constitutively activated break-point cluster region–Abelson (ABL) tyrosine kinase is known to cause chronic myelogenous leukemia (CML), the prevalence of drug- resistant ABL mutants has made it difficult to develop effective anti-CML drugs. With the aim to identify new lead compounds for anti-CML drugs, we carried out a structure-based de novo design using the scoring function improved by implementing an accurate solvation ...