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000142609 1001_ $$aZou, Fangxia$$b0
000142609 245__ $$aIdentification of novel allosteric inhibitors of mutant isocitrate dehydrogenase 1 by cross docking-based virtual screening.
000142609 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2018
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000142609 520__ $$aIDH1 mutation (mIDH1) occurs in 20-30% of gliomas and is a promising target for the cancer therapy. In this article, a cross docking-based virtual screening was employed to identify seven small molecules for the allosteric site of mIDH1. Compounds ZX01, ZX05 and ZX06 exhibited the potent inhibitory activity and the high selectivity against WT-IDH1, providing a good starting point for the further development of highly selective mIDH1 inhibitors. Importantly, the parallel artificial membrane permeation assay of the blood-brain barrier (PAMPA-BBB) identified ZX06 with a good ability to penetrate BBB. These findings indicate that ZX06 deserves further optimization as a lead compound for the treatment of patients with IDH1 mutated brain cancers.
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000142609 7001_ $$0P:(DE-He78)f2efee17b6ca2f790176a2c036912536$$aPusch, Stefan$$b1$$udkfz
000142609 7001_ $$aHua, Jie$$b2
000142609 7001_ $$aMa, Tianfang$$b3
000142609 7001_ $$aYang, Lijun$$b4
000142609 7001_ $$aZhu, Qihua$$b5
000142609 7001_ $$aXu, Yungen$$b6
000142609 7001_ $$aGu, Yueqing$$b7
000142609 7001_ $$0P:(DE-He78)a8a10626a848d31e70cfd96a133cc144$$avon Deimling, Andreas$$b8$$udkfz
000142609 7001_ $$aZha, Xiaoming$$b9
000142609 773__ $$0PERI:(DE-600)1501505-1$$a10.1016/j.bmcl.2017.12.030$$gVol. 28, no. 3, p. 388 - 393$$n3$$p388 - 393$$tBioorganic & medicinal chemistry letters$$v28$$x0960-894X$$y2018
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