Data supporting the findings of this study are available within the article and its Supplementary Information files and from the corresponding authors upon reasonable request. PDB: the complex structures for compounds 5, 6, 9, 11 to 24, 26 to 29 with CypD K133I mutant enzyme are deposited under accession codes 3RCI, 3R59, 3RCF, 3RCG, 3R4G, 3R54, 3RD9, 3R49, 3R56, 3RCL, 3RDB, 3RCK, 3RDA, 3R57, 3RDC, 4J58, 4J5E, 4J5D, 4J5B, 4J59 and 4J5C, respectively. The complex structure for compound 22 with CypA is deposited under accession code 3RDD. Stereo views of cocrystal structures of the compounds with cyclophilin D are available at https://figshare.com/articles/Stereo_views_of_cocrystal_structures_of_cyclophilin_inhibitors_with_cyclophilin_D/3490493.
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