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Non-canonical binding mode of MLPCN HTS compound 6 (SID 24808289) and evolution to ML300 and related bi-phenyl analogs 7 and 8 originally developed for SARS-CoV-1 3CLpro. A) Schematic of binding mode of 6 orienting the binding site; B) Solvent accessible surface of SC1 3CLpro:6 complex, illustrating flexibility and reorganization of the binding pocket (PDB: 4MDS). C) Profile of 1 (ML300) and biaryl analogs 7 and 8.
