Table 6.
The calculated VolSurf+® descriptors employed for the QSAR models construction.
| Compound | pIC50 (V600E- B-RAF) | pIC50 (RAF1) | IW1 | IW2 | FLEX | PSA | ACDODO | DD8 |
|---|---|---|---|---|---|---|---|---|
| 1b | 6.611 | – | 0.031 | 0.081 | 3.740 | 122.660 | 12.117 | 0.250 |
| 1e | 6.842 | – | 0.045 | 0.112 | 2.772 | 99.200 | 7.005 | 1.500 |
| 1f | 7.077 | – | 0.049 | 0.126 | 2.834 | 99.200 | 7.135 | 0.125 |
| 1h | 6.719 | – | 0.040 | 0.092 | 3.433 | 122.060 | 7.896 | 0.000 |
| 1i | 6.848 | – | 0.024 | 0.054 | 3.577 | 122.060 | 7.773 | 0.375 |
| 1j | 7.107 | – | 0.033 | 0.077 | 3.048 | 119.430 | 14.874 | 0.875 |
| 1m | 7.083 | – | 0.012 | 0.028 | 4.289 | 119.940 | 6.937 | 0.625 |
| 1n | 6.921 | – | 0.011 | 0.021 | 4.106 | 119.840 | 8.935 | 2.875 |
| 1r | 7.951 | 7.341 | 0.033 | 0.087 | 3.748 | 126.060 | 26.359 | 0.000 |
| 1s | 7.735 | 7.304 | 0.017 | 0.056 | 4.217 | 131.160 | 25.881 | 1.750 |
| 1t | 6.712 | – | 0.046 | 0.118 | 4.984 | 136.260 | 23.780 | 0.250 |
| 1u | 7.346 | – | 0.027 | 0.078 | 3.353 | 105.230 | 6.998 | 0.250 |
| 1v | 7.000 | – | 0.024 | 0.066 | 3.592 | 116.660 | 6.230 | 0.500 |
| 1w | 6.917 | – | 0.037 | 0.095 | 4.087 | 110.330 | 5.902 | 0.250 |
| 1z | 6.618 | – | 0.025 | 0.065 | 4.241 | 125.870 | 6.422 | 0.250 |
| 1zb | 9.010 | 8.086 | 0.027 | 0.075 | 3.237 | 114.030 | 23.318 | 1.000 |
| 1zc | 8.721 | 7.979 | 0.018 | 0.047 | 3.510 | 134.260 | 25.265 | 0.000 |
| 1zd | 8.469 | 7.777 | 0.013 | 0.044 | 3.874 | 119.130 | 16.949 | 0.000 |
| 1ze | 7.541 | 6.330 | 0.048 | 0.108 | 3.975 | 124.230 | 25.509 | 1.625 |
| 1zf | 7.654 | 6.821 | 0.021 | 0.061 | 4.241 | 134.770 | 23.943 | 0.250 |
| 1zg | 7.801 | 6.801 | 0.020 | 0.045 | 4.350 | 134.670 | 28.806 | 2.750 |
| 1zh | 8.131 | 7.206 | 0.018 | 0.041 | 4.085 | 134.670 | 23.955 | 0.500 |