In case of the fluorescent labelling of hBChE with alkyne-functionalised carbamate and azidefunctionalised fluorophore, the covalent docking protocol successfully docked the product of the click reaction between N-methyl-N-undec-10-yn-1-yl carbamate of compound 17 and fluorophore 26. Additional 50 ns MD has revealed that the carbonyl oxygen remained bidentately fixed in the oxyanion hole, the long carbon atom linker spanned the active site gorge, while the bulky rhodamine B moiety remained near the entrance to the active site, exposed to the solvent, and only transiently interacted with Asp70 and Tyr332 at the peripheral site. The shorter three and five carbon atom analogues 15 and 16 also produced successful docking poses, indicating that the bulky rhodamine B fluorophore moiety of their respective click reaction products could also fit within the active site gorge (data not shown).