Table 1.

Binding affinities of small-molecule inhibitors to BRD9 and TAF1(2) computed with the MM-GBSA approach.

Components a	67B−BRD9		67B−TAF1(2)		67C−BRD9		67C−TAF1(2)		69G−BRD9		69G−TAF1(2)
	Mean	b Sem	Mean	b Sem	Mean	b Sem	Mean	b Sem	Mean	b Sem	Mean	b Sem
$\Delta E_{ele}$	−27.41	0.42	−34.82	0.36	−20.00	0.39	−31.69	0.45	−14.95	0.18	−16.73	0.43
$\Delta E_{vdW}$	−33.53	0.27	−35.93	0.25	−35.95	0.40	−38.99	0.31	−38.83	0.24	−36.04	0.24
$\Delta G_{gb}$	36.73	0.38	43.24	0.36	29.66	0.37	41.68	0.43	26.45	0.12	27.63	0.38
$\Delta G_{nonpol}$	−2.92	0.02	−3.29	0.02	−3.33	0.04	−3.67	0.02	−3.44	0.01	−3.29	0.02
c $\Delta G_{ele+gb}$	9.32	0.40	8.42	0.36	9.66	0.38	9.99	0.44	11.5	0.15	10.9	0.41
d $\Delta G_{vdW+nonpol}$	−36.45	0.14	−39.22	0.13	−39.28	0.22	−42.66	0.17	−42.27	0.13	−39.33	0.13
e $\Delta H$	−27.13	0.23	−30.80	0.23	−29.62	0.35	−32.67	0.31	−30.77	0.19	−28.43	0.21
−$T\Delta S$	16.08	0.77	17.02	0.64	20.59	0.69	18.65	0.60	18.19	0.73	17.62	0.71
$\Delta G_{bind}$	−11.05		−13.78		−9.03		−14.02		−12.58		−10.81
IC50 (nM)	230		59		1400		46		160		410
f $\Delta G_{exp}$	−9.08		−9.89		−8.01		−10.0		−9.29		−8.73

^a All components of the binding free energies are given in kcal/mol. ^b Standard errors of means (Sem). ^c $\Delta G_{ele+gb}=\Delta E_{ele}+\Delta G_{gb}$. ^d  $\Delta G_{vdW+nonpol}=\Delta E_{vdW}+\Delta G_{nonpol}$. ^e$\Delta H$ = $\Delta E_{ele+gb}+\Delta E_{vdW+nonpol}$. ^f The experimental values were generated from the experimental IC₅₀ values in [22] using the equation $\Delta G=-RTln{\mathrm{IC}}_{50}$.