Table 2.
Compounds used in testing of the presented 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 |
|---|---|---|
| 10 (19) |
|
IC50 = 12 μM ΔGexp = −32.78 kJ mol−1 M = 435.52 g mol−1 q = 0e |
| 11 (12) |
|
IC50 = 0.42 μM ΔGexp = −41.42 kJ mol−1 M = 394.50 g mol−1 q = +1e |
| 12 (16) |
|
IC50 = 8.4 μM ΔGexp = −33.70 kJ mol−1 M = 290.38 g mol−1 q = +1e |
| 13 (18) |
|
IC50 = 0.31 μM ΔGexp = −42.20 kJ mol−1 M = 380.47 g mol−1 q = +1e |
| 14 (14) |
|
IC50 = 0.03 μM ΔGexp = −48.22 kJ mol−1 M = 339.46 g mol−1 q = +1e |
| 15 (4) |
|
IC50 = 3.80 μM ΔGexp = −35.74 kJ mol−1 M = 273.38 g mol−1 q = +1e |
| 16 (9) |
|
IC50 = 24 μM ΔGexp = −30.99 kJ mol−1 M = 268.38 g mol−1 q = +1e |
| 17 (20) |
|
IC50 = 2.10 μM ΔGexp = −37.27 kJ mol−1 M = 464.59 g mol−1 q = +1e |