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. Author manuscript; available in PMC: 2012 Dec 7.
Published in final edited form as: ChemMedChem. 2010 Sep 3;5(9):1594–1608. doi: 10.1002/cmdc.201000175

Table 2.

Calculated binding energies (kcals/mol) of three SB analogues in binding mode 1237

Charge
Compound Ki (nM) Pki UnifiedCav PartialDel TotalE
SBphenoxy 7 8.15 −88.97 7.68 −1255.35
SB706375 14 7.85 −81.35 5.77 −1224.86
SBthiophen 16 7.80 −69.03 13.85 −1264.38
Neutral
Compound Ki (nM) Pki UnifiedCav PartialDel TotalE
SBphenoxy 7 8.15 −53.88 −61.28 −1803.06
SB706375 14 7.85 −50.74 −57.11 −1765.64
SBthiophen 16 7.80 −46.55 −55.33 −1812.32
[a]

The unit of energy is kcal/mol.