Table 2.

Docking simulations for activities of the ST1–ST15 to Bcl-xl (PDB: 2YXJ), Bcl2 (PDB: 2W3L), and BAX (PDB: 1F16).

	Bcl-xl (PDB: 2YXJ)		Bcl2 (PDB: 2W3L)		BAX (PDB: 1F16)
Compound	Estimated Free Energy of Binding, Kcal/mol	Estimated Inhibition Constant, Ki μM	Estimated Free Energy of Binding, Kcal/mol	Estimated Inhibition Constant, Ki μM	Estimated Free Energy of Binding, Kcal/mol	Estimated Inhibition Constant, Ki μM
ST1	−6.73	11.62	−6.20	28.77	−6.20	28.51
ST2	−6.71	12.14	−6.01	39.52	−5.91	46.80
ST3	−6.66	13.06	−5.88	49.04	−7.68	2.36
ST4	−6.32	23.44	−5.79	57.04	−7.18	5.41
ST5	−5.94	44.43	−5.66	71.13	−7.18	5.43
ST6	−6.08	34.90	−5.54	86.20	−7.13	5.91
ST7	−6.44	19.03	−5.95	43.85	−6.11	32.96
ST8	−7.09	6.37	−5.51	91.92	−7.68	2.34
ST9	−5.95	43.53	−5.34	121.27	−7.16	5.63
ST10	−6.04	37.33	−5.91	46.80	−7.43	3.56
ST11	−6.17	29.96	−5.90	46.99	−7.09	6.33
ST12	−5.73	63.25	−5.43	105.37	−6.78	10.73
ST13	−5.39	112.63	−5.78	57.96	−5.56	83.93
ST14	−6.05	36.67	−5.58	81.50	−5.29	132.02
ST15	−7.03	6.99	−6.39	20.77	−6.30	23.95
N3C	−13.62	103.7 × 10−6	−	−	−	−
DRO	−	−	−9.71	0.07598
Zinc 14750348	−	−	−	−	−8.13	1.09