Submission Details

Design Rationale:

binding energy estimate -11+/-1kcal in 7d1m, aldehyde near cys 145

Other Notes:

used brood to replace cyclopropylamide from earlier compounds, the pyrole is orthogonal to the aromatic ring. Yet there's still a number of conformers different from the binding pose. I was hoping there would be less conformational freedom, c'est la vie.