Identifying USP1 Inhibitors with Allosteric Effect on Its Triple Catalytic Center through Virtual Screening

Table 4

Binding free energies and energy components predicted by MM/GBSA (kcal/mol).

Compound ID	ΔEvdw^1	ΔEelec^2	ΔGGB^3	ΔGSA^4	ΔGbind^5
ML323	−52.31 ± 4.74	−16.86 ± 4.36	36.47 ± 4.33	−6.64 ± 0.54	−39.35 ± 3.89
Z28551960	−50.54 ± 2.84	−9.22 ± 3.50	30.94 ± 3.09	−6.61 ± 0.25	−35.43 ± 2.81
Z423064076	−44.04 ± 4.50	−20.17 ± 4.76	41.20 ± 4.06	−5.84 ± 0.37	−28.86 ± 3.12
Z1037335610	−51.20 ± 3.6	−4.05 ± 4.81	21.62 ± 4.23	−6.04 ± 0.31	−39.68 ± 3.55
Z1129923146	−53.36 ± 3.11	−12.87 ± 5.71	28.90 ± 3.72	−6.61 ± 0.23	−43.95 ± 3.18

¹Van der Waals energy. ²Electrostatic energy. ³Electrostatic contribution to solvation. ⁴Nonpolar contribution to solvation. ⁵Binding free energy.