Table 2.

Structures and inhibitory activity of a set of non-peptidyl compounds (group II) based on the chemical structure of MAC-5576

No.	Compound	IC50 (nM)	ΔGa (kcal/mol)	Dc–sb (2A5K) (Å)	Dc–sc (1UK4) (Å)
6		164	−6.92	4.50	3.03
7		697	−6.93	4.49	3.02
8		434	−7.49	4.45	3.01
9		333	−6.79	4.43	3.10
10		684	−7.23	4.60	3.15
11		124	−8.41	4.14	2.85
12		108	−8.58	3.74	3.38

^aThe binding free energies predicted in the Cys–S1 binding mode.

^bDistances between the carbonyl carbon of the acyclic ester bond and the sulfur atom of Cys145 (PDB 2A5K) in the Cys–S1 binding mode.

^cDistances between the carbonyl carbon of the acyclic ester bond and the sulfur atom of Cys145 (PDB 1UK4) in the Cys–S1 binding mode.