Table 2

Summary of sources of data used for building hepatic CYP3A4 inhibitory pharmacophores, their features, and fit to data using Catalyst

CYPNo. of Molecules in ModelInhibition Value RangeType of DeterminationPharmacophore FeaturesPharmacophore Fit (r)Hypothesis–Null Energy Cost
μM
3A42-a 141.8–701.3 K i 3 H, 1 HBA0.9166.0–70.4
3A42-b 320.1–268 K i 3 H, 2 HBA0.77140.0–149.7
3A42-c 220.026 –>500IC50 1 H, 3 HBA0.9296.1–110.1

  • H, hydrophobe; HBA, hydrogen bond acceptor.

  • ↵2-a Present study.

  • ↵2-b Pichard et al. (1996, 1990).

  • ↵2-c Zhao et al. (1997).