Novel Design Strategy for Checkpoint Kinase 2 Inhibitors Using Pharmacophore Modeling, Combinatorial Fusion, and Virtual Screening

Table 3

The 21 drug-like compounds with their estimated IC₅₀ values and CDOCKER interaction energy greater than 37.786 (kal/mol).

Name	Estimated IC50 (nM)	Interaction energy (kal/mol)
NSC 136954	1.989	61.239
NSC 70804	1.682	58.967
NSC 158029	1.885	57.944
NSC 603427	1.87	56.963
NSC 57782	1.6855	56.54
NSC 16739	1.5385	56.342
NSC 720227	1.914	55.839
NSC 618702	1.862	55.196
NSC 195178	1.7015	51.351
NSC 653142	1.557	51.19
NSC 653143	1.577	50.055
NSC 32200	1.901	49.439
NSC 342015	1.6515	47.327
NSC 343685	1.7615	46.436
NSC 205750	1.875	45.542
NSC 96538	1.705	44.344
NSC 210455	1.7935	42.258
NSC 314654	1.947	42.082
NSC 179894	1.6135	41.707
NSC 91710	1.701	40.533
NSC 370907	1.8785	40.502