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Use of molecular modeling aided design to dial out hERG liability in adenosine A(2A) receptor antagonists.
Deng, Qiaolin; Lim, Yeon-Hee; Anand, Rajan; Yu, Younong; Kim, Jae-hun; Zhou, Wei; Zheng, Junying; Tempest, Paul; Levorse, Dorothy; Zhang, Xiaoping; Greene, Scott; Mullins, Deborra; Culberson, Chris; Sherborne, Brad; Parker, Eric M; Stamford, Andrew; Ali, Amjad.
Affiliation
  • Deng Q; Structural Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States. Electronic address: qiaolin_deng@merck.com.
  • Lim YH; Rahwy Discovery Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States.
  • Anand R; Rahway Discovery Automated Synthesis and Purification, Merck Research Laboratories, Rahway, NJ 07065, United States.
  • Yu Y; Rahway Discovery Automated Synthesis and Purification, Merck Research Laboratories, Rahway, NJ 07065, United States.
  • Kim JH; Rahway Discovery Automated Synthesis and Purification, Merck Research Laboratories, Rahway, NJ 07065, United States.
  • Zhou W; Rahwy Discovery Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States.
  • Zheng J; Rahwy Discovery Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States.
  • Tempest P; Discovery Chemistry, ChemPartner, 998 Halei Road #5, Pudong New Area, Shanghai 201203, China.
  • Levorse D; Preformulation, Merck Research Laboratories, Rahway, NJ 07065, United States.
  • Zhang X; In Vitro Pharmacology, Merck Research Laboratories, Kenilworth, NJ 07033, United States.
  • Greene S; In Vitro Pharmacology, Merck Research Laboratories, Kenilworth, NJ 07033, United States.
  • Mullins D; In Vitro Pharmacology, Merck Research Laboratories, Kenilworth, NJ 07033, United States.
  • Culberson C; Structural Chemistry, Merck Research Laboratories, West Point, PA 19486, United States.
  • Sherborne B; Structural Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States.
  • Parker EM; Neuroscience Franchise Biology, Merck Research Laboratories, Kenilworth, NJ 07033, United States.
  • Stamford A; Rahwy Discovery Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States.
  • Ali A; Rahwy Discovery Chemistry, Merck Research Laboratories, 126 E. Lincoln Avenue, Rahway, NJ 07065, United States.
Bioorg Med Chem Lett ; 25(15): 2958-62, 2015 Aug 01.
Article in En | MEDLINE | ID: mdl-26048804
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Full text: 1 Database: MEDLINE Main subject: Quinazolines / Receptor, Adenosine A2A / Ether-A-Go-Go Potassium Channels / Adenosine A2 Receptor Antagonists Limits: Humans Language: En Journal: Bioorg Med Chem Lett Journal subject: BIOQUIMICA / QUIMICA Year: 2015 Type: Article
Fulltext
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Full text: 1 Database: MEDLINE Main subject: Quinazolines / Receptor, Adenosine A2A / Ether-A-Go-Go Potassium Channels / Adenosine A2 Receptor Antagonists Limits: Humans Language: En Journal: Bioorg Med Chem Lett Journal subject: BIOQUIMICA / QUIMICA Year: 2015 Type: Article