Table 2
Competitive inhibitors of CYP2C9 used to validate the 3D-QSAR model
| Validation Data Set | Ki − exp | Ki − ext | S.D. (log units) | |
|---|---|---|---|---|
| μM | ||||
| ||||
| (3R,13S)-Pyranocoumarin | 16 | 28 | 0.17 | |
| ||||
| A-44338 | 20 | 16 | 0.07 | |
| ||||
| D-62126 | 17 | 11 | 0.13 | |
| ||||
| (R)-Miconazole | 6.0 | 7.46 | 0.07 | |
| ||||
| (R)-Omeprazole | 45 | 47 | 0.01 | |
| ||||
| Kaempferol | 6.0 | 18 | 0.34 | |
| ||||
| Fluvoxamine | 8.5 | 21 | 0.28 | |
| ||||
| Zafirlukast | 2.5 | 8 | 0.35 | |
The experimental K i values, K ivalues obtained for each compound in the external prediction validation process, and the standard deviation of these predictions are indicated.