Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.

Sun, Shan; Fushimi, Makoto; Rossetti, Thomas; Kaur, Navpreet; Ferreira, Jacob; Miller, Michael; Quast, Jonathan; van den Heuvel, Joop; Steegborn, Clemens; Levin, Lonny R; Buck, Jochen; Myers, Robert W; Kargman, Stacia; Liverton, Nigel; Meinke, Peter T; Huggins, David J

Sun, Shan; Fushimi, Makoto; Rossetti, Thomas; Kaur, Navpreet; Ferreira, Jacob; Miller, Michael; Quast, Jonathan; van den Heuvel, Joop; Steegborn, Clemens; Levin, Lonny R; Buck, Jochen; Myers, Robert W; Kargman, Stacia; Liverton, Nigel; Meinke, Peter T; Huggins, David J.

Affiliation

Sun S; Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States.
Fushimi M; Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States.
Rossetti T; Department of Pharmacology, Weill Cornell Medicine, New York City, New York 10056, United States.
Kaur N; Department of Pharmacology, Weill Cornell Medicine, New York City, New York 10056, United States.
Ferreira J; Department of Pharmacology, Weill Cornell Medicine, New York City, New York 10056, United States.
Miller M; Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States.
Quast J; Department of Biochemistry, University of Bayreuth, Bayreuth 95440, Germany.
van den Heuvel J; Helmholtz-Zentrum für Infektionsforschung, Braunschweig 38124, Germany.
Steegborn C; Department of Biochemistry, University of Bayreuth, Bayreuth 95440, Germany.
Levin LR; Department of Pharmacology, Weill Cornell Medicine, New York City, New York 10056, United States.
Buck J; Department of Pharmacology, Weill Cornell Medicine, New York City, New York 10056, United States.
Myers RW; Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States.
Kargman S; Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States.
Liverton N; Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States.
Meinke PT; Tri-Institutional Therapeutics Discovery Institute, New York, New York 10021, United States.
Huggins DJ; Department of Pharmacology, Weill Cornell Medicine, New York City, New York 10056, United States.