Use of molecular modeling aided design to dial out hERG liability in adenosine A(2A) receptor antagonists.

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作者： Qiaolin,Deng ^[1] ; Yeon-Hee,Lim ^[2] ; Rajan,Anand ^[3] ; Younong,Yu ^[3] ; Jae-hun,Kim ^[3] ; Wei,Zhou ^[2] ; Junying,Zheng ^[2] ; Paul,Tempest ^[4] ; Dorothy,Levorse ^[5] ; Xiaoping,Zhang ^[6] ; Scott,Greene ^[6] ; Deborra,Mullins ^[6] ; Chris,Culberson ^[7] ; Brad,Sherborne ^[8] ; Eric M,Parker ^[9] ; Andrew,Stamford ^[2] ; Amjad,Ali ^[2]

作者单位： Structural Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States. Electronic address: qiaolin_deng@merck.com. ^[1] Rahwy Discovery Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States. ^[2] Rahway Discovery Automated Synthesis and Purification, Merck Research Laboratories, Rahway, NJ 07065, United States. ^[3] Discovery Chemistry, ChemPartner, 998 Halei Road #5, Pudong New Area, Shanghai 201203, China. ^[4] Preformulation, Merck Research Laboratories, Rahway, NJ 07065, United States. ^[5] In Vitro Pharmacology, Merck Research Laboratories, Kenilworth, NJ 07033, United States. ^[6] Structural Chemistry, Merck Research Laboratories, West Point, PA 19486, United States. ^[7] Structural Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States. ^[8] Neuroscience Franchise Biology, Merck Research Laboratories, Kenilworth, NJ 07033, United States. ^[9]

关键词 Adenosine A(2A) receptor Docking MK-499 Superposition Transformation hERG