Table 1. Theoretically estimated −log10Kd of four reference molecules and their experimental IC50 (μM) for six enzymes.
Enzymes | Physostigmine | Indinavir | Epalrestat | Celecoxib | ||||
---|---|---|---|---|---|---|---|---|
−log10Kd | IC50a | −log10Kd | IC50a | −log10Kd | IC50a | −log10Kd | IC50a | |
AChE | 7.319 | 0.04133 | ||||||
HiV-1 PR | 7.699 | 0.02334 | ||||||
HiV-2 PR | 7.523 | 0.04134 | ||||||
ALR1 | 4.975 | 12.535 | ||||||
ALR2 | 5.745 | 1.435 | ||||||
COX-2 | 7.222 | 0.0436 |
aExperimentally determined IC50.