Table 1.
compound | actual affinity (IC50)a | predicted affinity (Ki)a | actual bond distances (Å)b | predicted bond distances (Å) |
---|---|---|---|---|
1 | 185 | 69.0 | NH-carbonyl (2.9) | NH-carbonyl (2.8) |
N-amide (3.0) | N-amide (2.9) | |||
2 | 3 | 0.992 | c | NH-carbonyl (2.9) |
N-amide (3.1) | ||||
amide—carbonyl (2.7) | ||||
3 | 0.66 | 0.122 | NH-carbonyl (2.8) | NH-carbonyl (2.7) |
N-amide (3.2) | N-amide (3.2) | |||
amide—carbonyl (2.9) | amide—carbonyl (2.7) | |||
SO-amide (3.0) | SO-amide (4.1) | |||
4 | 97 | 16.5 | NH-carbonyl (2.5) | NH-carbonyl (2.6) |
N-amide (3.0) | N-amide (3.1) | |||
amide—carbonyl (2.7) | amide—carbonyl (2.8) |
Affinities are expressed in units of μM.
Bond distances were determined from published crystal structures; see ref 16.
Compound 2 was not crystallized with the target; thus, actual bond distances are unknown.