TABLE 3.

Binding free energies (kcal/mol) for JAK3-inhibitor complexes using the MM/GBSA method along with specific energy contributions.

Compound	Δ GELEa	Δ GVDWb	Δ GGBc	Δ GSAd	Δ Gbinde	pIC50
Cpd 10	−19.63 ± 0.95	−45.34 ± 0.71	34.04 ± 0.23	−3.78 ± 0.24	−34.71 ± 0.04	7.162
Cpd 61	−25.33 ± 1.30	−50.63 ± 1.77	42.82 ± 2.46	−4.14 ± 0.33	−37.28 ± 0.21	9.222

^aElectrostatic energy. ^bvan der Waals energy. ^cPolar solvation energies. ^dNon-polar solvation energies.