Table 2.

Set of designed compounds with respective docking score (kcal/mol).

Designed compounds	Dock score (kcal/mol)	Ki,pred (M)	Designed compounds	Dock score (kcal/mol)	Ki,pred (M)
1	− 9.08	222.71E−09	6h	− 11.53	3.53E−09
2	− 9.51	107.82E−09	6i	− 12.85	380.41E−12
3	− 8.49	600.31E−09	6k	− 12.73	467.69E−12
4	− 9.30	151.80E−09	6l	− 13.78	79.11E−12
6a	− 13.64	99.73E−12	6m	− 9.88	57.51E−09
6b	− 9.34	1.39E−06	6n	− 11.55	3.43E−09
6c	− 13.17	222.30E−12	6o	− 11.19	6.27E−09
6d	− 11.82	2.18E−09	6p	− 11.25	5.71E−09
6e	− 13.18	219.20E−12	CHIR-98014	− 11.82	2.18E−09
6f	− 14.09	46.6E−12	Bio-acetoxime	− 10.69	14.06E−09
6g	− 13.72	87.29E−12