Observed and predicted Ki(apparent) for inhibitors of CYP3A4 fit to different Catalyst pharmacophores
| Inhibitor | Reference | Observed Human Liver MicrosomalKi(apparent) | CYP3A44-a Catalyst Prediction Fast Fit Ki(apparent) | CYP3A44-a Catalyst Prediction Best Fit Ki(apparent) | CYP3A44-bCatalyst Prediction Fast FitKi(apparent) | CYP3A44-b Catalyst Prediction Best Fit Ki(apparent) |
|---|---|---|---|---|---|---|
| μM | ||||||
| Quinine | Zhang et al. (1997) | 11 | 280 (1.8)4-c | 12 (0.03) | 72 (0.8) | 2.7 (−0.6) |
| GF-I-4 | Fukuda et al. (1997) | 0.029 | 5.5 (2.3) | 0.031 (0.03) | 3.8 (2.1) | 0.037 (0.1) |
| GF-I-1 | Fukuda et al. (1997) | 0.05 | 5.8 (2.1) | 0.034 (−0.2) | 8.4 (2.2) | 0.26 (0.7) |
| N-Desmethyl diltiazem | Sutton et al. (1997) | 2 | 930 (2.7) | 6.3 (0.5) | 44 (1.3) | 2.6 (0.1) |
| N,N-Desmethyl diltiazem | Sutton et al. (1997) | 0.1 | 930 (4.0) | 5.8 (−1.8) | 38 (2.6) | 2.8 (1.4) |
| Ritonavir | Eagling et al. (1997) | 0.019 | 7.8 (2.6) | 0.036 (0.3) | 9.4 (2.7) | 0.059 (0.5) |
| Saquinavir | Eagling et al. (1997) | 2.99 | 29 (1.0) | 1.3 (−0.4) | 68 (1.4) | 0.91 (−0.5) |
| Indinavir | Eagling et al. (1997) | 0.17 | 7 (1.6) | 0.16 (−0.02) | 18 (2.2) | 0.038 (0.6) |