This PDF file includes:

• Supplementary Materials and Methods
• Fig. S1. Isocyanide syntheses.
• Fig. S2. Reactions in destination plate I.
• Fig. S3. Reactions in destination plate II.
• Fig. S4. Reactions in destination plate III.
• Fig. S5. Reactions in destination plate IV.
• Fig. S6. Labcyte Echo plate reformat software.
• Fig. S7. Heat plots with product structures, green for major product formation, yellow for medium product formation, and blue for no product formation.
• Fig. S8. Stabilization effect of 18a as proof of interaction with MptpB as assessed by DSF.
• Fig. S9. Binding curve of 18a to the fluorescently labeled MptpB sample as assessed by MST.
• Fig. S10. Three-dimensional structure of the target phosphatase.
• Fig. S11. Proposed docking model for 18a covalently bound to Cys¹⁶⁰ (PDB ID: 2OZ5).
• Fig. S12. Proposed docking model for 18a covalently bound to Ser⁵⁷ (PDB ID: 2OZ5).
• Fig. S13. Proposed docking model for 18a covalently bound to Thr²²³ (PDB ID: 2OZ5).
• Fig. S14. ADE technology.
• Table S1. Summary table of the docking scores for Covdock and Scorpion.
• Scheme S1. Quality control results for destination plate I.
• Scheme S2. Performance of formylphenyl boronic acids in destination plate I.
• Scheme S3. Performance of isocyanides in GBB-3CR reaction in destination plate I.
• Scheme S4. Performance of isocyanides in Ugi-based macrocycles in destination plate I.
• Scheme S5. Performance of isocyanides in U-4CR in destination plate I.
• Scheme S6. Performance of isocyanides in UT-4CR in destination plate I.
• Scheme S7. Performance of carboxylic acids in U-4CR in destination plate I.
• Scheme S8. Performance of amines in U-4CR in destination plate I.
• Scheme S9. Performance of amines in UT-4CR in destination plate I.
• Scheme S10. Performance of amidines in GBB-3CR reaction in destination plate I.
• Scheme S11. Performance of α,ω-amino carboxylic acids in Ugi-based macrocycles in destination plate I.
• Scheme S12. Quality control results for destination plate II.
• Scheme S13. Performance of aminophenyl boronic acids in destination plate II.
• Scheme S14. Performance of isocyanides in U-4CR in destination plate II.
• Scheme S15. Performance of isocyanides in UT-4CR in destination plate II.
• Scheme S16. Performance of oxo components in U-4CR in destination plate II.
• Scheme S17. Performance of oxo components in UT-4CR in destination plate II.
• Scheme S18. Performance of carboxylic acids in U-4CR in destination plate II.
• Scheme S19. Quality control results for destination plate III.
• Scheme S20. Performance of carboxyphenyl boronic acids in destination plate III.
• Scheme S21. Performance of isocyanides in U-4CR in destination plate III.
• Scheme S22. Performance of isocyanides in U-4CR with CH₂O in destination plate III.
• Scheme S23. Performance of oxo component in U-4CR in destination plate III.
• Scheme S24. Performance of amines in U-4CR in destination plate III.
• Scheme S25. Performance of amines in U-4CR with CH₂O in destination plate III.
• Scheme S26. Quality control results for destination plate IV.
• Scheme S27. Performance of MCR boronic acid building blocks in destination plate IV.
• Scheme S28. Performance of aryl halides in destination plate IV.
• References (42–58)

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