Table 3. Averaged Binding Free Energies between SMYD3 and the Representative Multisubstituted F258 Modifications or Cycloalkyl Derivatives^a.

	substituent group/position
name	2	3	4	5	6	binding free energy
I34		–I	–I			–12.79
B34		–Br	–Br			–12.29
CP3		–Cl	–Cl			–12.13
CP2	–Cl		–Cl			–9.97
BOH	–OH	–Br	–Br			–12.14
BO2	–OH		–Br	–Br		–11.49
BMO	–Br	–OH	–Br			–10.40
DBY		–Br	–OH	–Br		–9.67
ALC	cyclohexyl sidechain					–12.64
CPA	cyclopentyl sidechain					–10.82

^aAll binding free energies are in kcal/mol.