Table 1. Inhibition of cruzain by dipeptidyl nitriles.
Compound a | P1 b | P2 b | P3 b | Configuration c | pKi d | Uncertainty e |
---|---|---|---|---|---|---|
5 | 1A | 2A | 3A | S | 6.3 | 0.03 |
6 | 1A | 2A | 3A | R | 5.2 | 0.17 |
7 | 1B | 2A | 3A | S | 6.6 | 0.03 |
8 | 1C | 2A | 3A | S | 5.5 | 0.02 |
9 | 1A | 2B | 3A | S | 6.6 | 0.02 |
10 | 1A | 2C | 3A | S | 6.7 | 0.02 |
11 | 1A | 2D | 3A | S | 5.9 | 0.03 |
12 | 1A | 2E | 3A | S | 6.4 | 0.07 |
13 | 1A | 2F | 3A | S | 3.9 | 0.02 |
14 | 1A | 2G | 3A | N/A f | 5.1 | 0.02 |
15 | 1A | 2A | 3B | S | 5.4 | 0.04 |
16 | 1A | 2A | 3C | S | 6.1 | 0.02 |
17 | 1A | 2A | 3D | S | 6.3 | 0.06 |
18 | 1A | 2A | 3E | S | 5.9 | 0.02 |
19 | 1A | 2A | 3F | S | 5.8 | 0.04 |
20 | 1A | 2A | 3G | S | 6.6 | 0.02 |
21 | 1A | 2A | 3H | S | 7.2 | 0.03 |
22 | 1A | 2A | 3I | S | 6.3 | 0.05 |
23 | 1A | 2A | 3J | S | 5.9 | 0.03 |
24 | 1A | 2A | 3L | S | 6.3 | 0.02 |
25 | 1A | 2A | 3K | S | 5.6 | 0.03 |
26 | 1A | 2B | 3K | S | 5.8 | 0.02 |
27 | 1A | 2H | 3K | S | 5.9 | 0.02 |
28 | 1A | 2B | 3H | S | 7.8 | 0.03 |
29 | 1A | 2H | 3H | S | 7.2 | 0.02 |
30 | 1B | 2H | 3H | S | 7.6 | 0.02 |
31 | 1B | 2H | 3K | S | 6.2 | 0.02 |
32 | 1B | 2I | 3A | S | 4.6 | 0.03 |
33 | 1B | 2A | 3I | S | 6.4 | 0.02 |
34 | 1B | 2A | 3H | S | 7.2 | 0.03 |
35 | 1B | 2A | 3F | S | 6.3 | 0.03 |
36 | 1B | 2J | 3A | S | 5.4 | 0.05 |
37 | 1B | 2G | 3A | N/A f | 4.9 | 0.02 |
a Structure number for compound
b See Fig 2
c Configuration of P2 amino acid
d pKi = log10(Ki/M)
e Uncertainty in pKi
f Not applicable