Table 1.
Compounds used in training of the CYP 2D6 LIE model for aryloxypropanolamines. Experimental values for IC50’s (reported by Vaz et al. [27]) and derived binding free energies (ΔGexp) are given, as well as Molar masses (M) and net charges of the compounds (q).
| Ligand number # (# in Vaz et al.) | Structure | Properties |
|---|---|---|
| 1 (6) |
|
IC50 = 18 μM ΔGexp = −31.73 kJ mol−1 M = 210.30 g mol−1 q = +1e |
| 2 (10) |
|
IC50 = 28 μM ΔGexp = −30.59 kJ mol−1 M = 224.32 g mol−1 q = +1e |
| 3 (7) |
|
IC50 = 1.9 μM ΔGexp = −37.53 kJ mol−1 M = 260.36 g mol−1 q = +1e |
| 4 (3) |
|
IC50 = 21 μM ΔGexp = −31.34 kJ mol−1 M = 266.36 g mol−1 q = +1e |
| 5 (8) |
|
IC50 = 100 μM ΔGexp = −27.31 kJ mol−1 M = 317.41 g mol−1 q = +1e |
| 6 (5) |
|
IC50 = 0.03 μM ΔGexp = −48.22 kJ mol−1 M = 389.52 g mol−1 q = +1e |
| 7 (26) |
|
IC50 = 0.05 μM ΔGexp = −46.90 kJ mol−1 M = 382.46 g mol−1 q = +1e |
| 8 (22) |
|
IC50 = 0.28 μM ΔGexp = −42.56 kJ mol−1 M = 404.60 g mol−1 q = +1e |
| 9 (28) |
|
IC50 = 0.35 μM ΔGexp = −41.89 kJ mol−1 M = 417.55 g mol−1 q = +1e |