TABLE 1.

MM/GBSA free energies (kcal/mol) for DABTAs and DCV).

Compounds	Ki (nM)	Site-1	Site-2	Site-3	Site-4
d2	1.22	−51.3	–a	−43.7	–61.6
d4	0.66	−48.9	–	−35.8	–66.9
d6	1.21	−47.2	–	−38.8	–54.0
d8	0.10	−43.5	–	−44.2	–
DCVJ	4.42b	−28.9	−36.8	−29.8	−24.8

^aNo favorable binding poses (docking score < −5 kcal/mol) in blind docking.

^bK_d value (nM).