. 2022 Aug 28;20:4667–4687. doi: 10.1016/j.csbj.2022.08.046

Table 1.

Inhibitory activity of structure-based series of compounds selected as potential cathepsin V inhibitors.

	Docking score^a		Cathepsin V			Cathepsin L
Compound	Fred	Glide	Ri (%)^b	Ki (µM)^c	Ki′ (µM)^c	Ri (%)^b	Ki (µM)^c	Ki′ (µM)^c
1	−10.5		−5.4 ± 2.4			4.8 ± 3.9
2	−11.6		16.4 ± 0.3			20.0 ± 2.2	162.3 ± 1.8^d
3	−11.4		382.0 ± 13.3			146.6 ± 88.7
4	−10.7		23.9 ± 2.9	352.2 ± 78.6^d		23.5 ± 2.2	84.3 ± 4.0^d
5	−9.6		−5.8 ± 7.0			30.3 ± 5.5		11.2 ± 0.1^e
6	−9.5		33.5 ± 0.7	371.3 ± 86.1^d		40.3 ± 4.5	635.2 ± 166.7^d
7	−11.8		24.0 ± 15.6	88.7 ± 10.2^d		12.1 ± 1.8	n.i^f
8	−8.8		−20.3 ± 3.5			−4.4 ± 2.1
9	−10.2		18.9 ± 1.3			17.5 ± 5.3
10	−10.9		17.8 ± 3.3			21.5 ± 1.2
11	−11.7		−3.1 ± 4.6			6.3 ± 2.6
12	−9.3		−9.5 ± 9.2			15.6 ± 1.2
13	−9.6		7.5 ± 5.0			13.4 ± 1.4
14	−9.0		7.8 ± 3.1			13.1 ± 2.6
15	−9.1		−27.6 ± 9.1			−5.4 ± 7.3
16	−9.0		−6.5 ± 0.9			−1.0 ± 4.8
17	−10.5		−2.4 ± 5.6			9.4 ± 9.5
18	−9.2		6.7 ± 0.03			13.0 ± 7.9
19	−9.3		3.8 ± 3.5			17.8 ± 13.7
20	−8.7		16.9 ± 0.6			14.5 ± 2.4
21		−6.8	25.3 ± 4.1	159.3 ± 32.8^d		15.3 ± 2.9	235.8 ± 10.3^d
22		−6.8	−7.2 ± 7.7			11.1 ± 4.4
23		−6.7	−2.9 ± 1.8			11.9 ± 6.2
24		−6.7	0.8 ± 3.3			17.7 ± 11.7
25		−6.7	83.1 ± 6.8	8.0 ± 0.02^d		83.7 ± 1.0	9.9 ± 0.9^d
26		−7.1	6.3 ± 4.6			10.6 ± 4.5	375.0 ± 20.5^d
27		−7.0	31.7 ± 5.1	68.3 ± 4.6 ^g		22.6 ± 5.1	248.6 ± 29.8^d

^aDocking scores in kcal/mol. ^b Relative inhibition (Ri) determined at 50 μM, values are the mean ± SD (n = 2). ^c Ki and Ki′ values are the mean ± SD (n = 2). ^d Competitive inhibition. ^e Uncompetitive inhibition. ^f n.i. – no inhibition. ^g Noncompetitive inhibition.