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MC/FEP Results for the Mutation of Aryl 1-indanylketone Inhibitors (2)
| Compd | ΔΔGbind (calc) | ΔΔGbind (exptl) a | Ki, (μM)c |
|---|---|---|---|
| CypA | |||
| 2a | −0.61 ± 0.55 | −0.67 | 0.52 ± 0.15 |
| 2b | −1.44 ± 0.69 | −0.98 | 0.3 ± 0.1 |
| 2c | 0.0 | 0.0 | 1.7 ± 0.5 |
| CypB | |||
| 2a | 1.51 ± 0.64 | > 1.38 | > 100 |
| 2b | 0.19 ± 0.58 | 0.19 | 12 ± 5 |
| 2c | 0.0 | 0.0 | 8.6 ± 0.9 |
Calculated from ΔΔGbind = RT ln [Ki(2x)/Ki(2c)] at 283 K.
Experimental Ki values from ref. [113].
