Table 1.

Calculated Free Energies (±95% Cl) of Compounds Against CaMKIIδ (kcal·mol⁻¹)

Compound	ΔEVDW	ΔEELE	ΔEGB	ΔESURF	ΔEGBTOT	ΔGMM-GBSA
R Conformation
(R)-1 (KIN-1)	−42.8 ± 0.3	−160.7 ± 1.4	176.9 ± 1.4	−5.7 ± 0.0	−32.3 ± 0.3	−14.2 ± 0.5
(R)- 5 (KIN-235)	−50.2 ± 0.4	−148.4 ± 1.0	168.5 ± 1.2	−6.5 ± 0.0	−36.7 ± 0.3	−18.1 ± 0.6
(R)-6 (KIN-236)	−52.1 ±0.3	−148.1 ± 1.3	164.8 ± 1.3	−6.6 ± 0.0	−42.1 ±0.4	−21.6 ± 0.6
(R)-7 (KIN-281)	−58.8 ± 0.2	−158.7 ± 1.2	178.3 ± 1.1	−7.5 ±0.0	−46.6 ± 0.3	−24.5 ± 0.6
(R)-8 (KIN-284)	−51.6 ±0.3	−150.2 ± 1.3	165.2 ± 1.3	−6.4 ± 0.0	−42.9 ±0.3	−23.5 ± 0.6
S Conformation
(S)-1 (KIN-1)	−44.0 ± 0.3	−163.5 ± 1.5	179.5 ± 1.4	−5.9 ± 0.0	−33.8 ± 0.3	−14.8 ± 0.5
(S)-5 (KIN-235)	−51.4 ± 0.3	−146.4 ± 1.1	166.1 ± 1.1	−6.8 ± 0.0	−38.4 ± 0.3	−19.4 ± 0.6
(S)-6 (KIN-236)	−45.2 ± 0.3	−170.2 ± 1.7	186.4 ± 1.6	−5.8 ± 0.0	−34.7 ± 0.3	−15.4 ± 0.6
(S)-7 (KIN-281)	−51.0 ± 0.3	−180.8 ± 0.9	194.6 ± 0.9	−7.0 ± 0.0	−44.3 ± 0.3	−23.1 ± 0.5
(S)-8 (KIN-284)	−51.1 ± 0.3	−146.4 ± 1.4	163.5 ± 1.3	−6.4 ± 0.0	−40.5 ± 0.3	−20.3 ± 0.6
Achiral
4 (KIN-234)	−45.0 ± 0.3	−186.1 ± 1.0	197.2 ± 1.0	−6.4 ± 0.0	−40.3 ±0.3	−18.8 ± 0.6
9 (KIN-286)	−38.7 ± 0.2	−1.5 ± 0.2	18.4 ± 0.2	−4.7 ± 0.0	−26.4 ± 0.2	−11.0 ± 0.4
10 (KIN-288)	−39.2 ± 0.2	−5.8 ± 0.2	21.5 ± 0.2	−4.9 ± 0.0	−28.4 ± 0.2	−12.5 ± 0.5
11 (KIN-289)	−39.0 ± 0.2	−1.1 ± 0.2	18.0 ± 0.2	−4.8 ± 0.0	−27.0 ± 0.2	−11.4 ± 0.5