TABLE 2.

Summary of the ΔG _b° from the MD simulations and experimental IC₅₀ of each inhibitor against each isozyme.

Inh/PKC	ΔG°/(kcal/mol)	IC50/μM	Log(IC50/M)	References
NVP/α	−38.4	0.00095	−9.0223	Evenou et al. (2009)
PDS/β	−41.2	0.002	−8.6990	Young et al. (2005)
RUB/β	−38.8	0.0059	−8.2291	Tang et al. (2008)
ENZ/β	−41.3	0.006	−8.2218	Graff et al. (2005)
PDS/α	−38.1	0.007	−8.1549	Young et al. (2005)
DAT/αβ	−25.2	0.3	−6.5229	Kim et al. (1998)
RUB/α	−32.6	0.36	−6.4437	Tang et al. (2008)
Compound 3/α	−26.7	4.0	−5.3979	Kim et al. (1998)
Compound 3/β	−32.3
H4/αβ	−22.8	10	−5.0000	Kinsella et al. (1992)
TT/αβ	−16.7	10	−5.0000	Kim et al. (1998)
H7/αβ	−19.9	40	−4.3979	Kinsella et al. (1992)

α and β: denotes that the experiments were 1:1 mixture; in those cases, the ΔG _b° reported was taken as an average of the runs with the α and β isozymes.