Table 2.

Docking scores, predicted K_i values and number of polar interactions.

Ligand	Docking score [kcal/mol]	Ki [nM]	No. of polar interactionsa
	−8.4 ± 0.1	651 ± 188	9
	−7.9 ± 0.6	587 ± 123	5
	−9.8 ± 0.2	61 ± 19	8
	−10.2 ± 0.2	37 ± 9	9

Docking scores and K_i-values were calculated with AutoDock Vina and represent the average of 10 independent runs.

^aNumber of polar interactions between the ligand and the enzyme in the best docking pose (i.e. best docking score).