Table 3. The docking scores and relative binding energies of selective 15-LOX-2, 12-LOX and 15-LOX-1 inhibitors docked to the 15-LOX-2 crystal structure.

Compound (Target LOX)	Docking Score (Glide XP)	Relative MM-GBSA Binding Score (kcal/mol)	15-LOX-2 IC50 (µM)
MLS000545091 (15-LOX-2)	−7.29	0.0	2.6
MLS000536924 (15-LOX-2)	−7.68	4.3	3.1
ML355 (12-LOX) [16]	−7.36	27.9	>100
ML127 (12-LOX) [15]	−6.27	35.8	>100
ML094 (15-LOX-1) [8]	−9.51	47.0	>100
ML351 (15-LOX-1) [25]	−6.84	67.2	>100