Ligand-Based and Docking-Based Virtual Screening of MDM2 Inhibitors as Potent Anticancer Agents

Table 3

Enzymatic activities of compounds 1-17 identified by virtual screening.

Comp.	Specs ID	Inhibition (200 μM, %)	(μM)	Docking score^a	Fit value
1	AK-968/41172044	80.2	43.5	–7.34	2.6845
2	AO-476/43250177	95.8	9.5	–7.55	2.7523
3	AG-690/12071228	62.4	103.6	–7.38	2.6610
4	AF-399/15336084	76.3	99.5	–7.32	2.6615
5	AG-690/37072075	90.31	8.5	–7.74	2.7941
6	AG-205/37193004	46.6	>200	–7.43	2.5428
7	AG-690/40754680	63.7	98.3	–7.48	2.6738
8	AK-968/15254441	84.7	23.4	–7.69	2.5464
9	AK-968/41017877	37.6	>200	–7.53	2.5456
10	AO-022/43452814	96.5	3.2	–7.63	2.6915
11	AO-365/43401788	32.3	>200	–7.40	2.6004
12	AB-131/42300827	18.8	>200	–7.17	2.6176
13	AD-310/37069010	42.9	>200	–7.94	2.7319
14	AG-205/36869024	68.6	126.6	–7.06	2.5937
15	AF-399/25108021	82.1	23.1	–7.65	2.7419
16	AG-690/36561055	72.4	64.6	–7.99	2.6924
17	AG-690/36631014	47.3	>200	–7.79	2.7218
Nutlin-3a	—	100	0.15	—	—

^aExpressed in kcal mol^-1.