Table 2 The docking results of UT-B inhibitors
From: Developing Hypothetical Inhibition Mechanism of Novel Urea Transporter B Inhibitor
Name | pIC50 | Dock Score | -PLP1 | -PLP2 | Jain | -PMF | Rotate bond | MW | Internal energy |
|---|---|---|---|---|---|---|---|---|---|
PU-02 | 5.071 | 41.432 | 57.71 | 51.95 | 0.39 | 90.13 | 1 | 256.32 | −2.507 |
PU-14 | 5.454 | 42.849 | 56.93 | 54.92 | 0.86 | 93.68 | 1 | 256.32 | −3.163 |
PU-23 | 5.429 | 48.055 | 58.07 | 54.7 | 0.6 | 90.91 | 3 | 286.35 | −3.933 |
PU-26 | 6.206 | 64.201 | 78.7 | 75.14 | 2.84 | 128.09 | 4 | 452.55 | −5.608 |
PU-31 | 6.408 | 41.137 | 59.24 | 52.45 | 0.7 | 87.59 | 1 | 256.32 | −2.371 |
PU-33 | 5.250 | 62.756 | 79.33 | 70.25 | 1.32 | 109.36 | 4 | 368.47 | −4.888 |
PU-34 | 5.136 | 41.824 | 56.64 | 54.41 | 1.46 | 91.23 | 1 | 257.31 | −2.631 |
PU-35 | 6.339 | 58.734 | 78.47 | 72.11 | 2.27 | 114.11 | 3 | 341.43 | −4.895 |
PU-47 | 4.819 | 58.649 | 81.74 | 72.78 | 1.64 | 121.64 | 4 | 357.43 | −3.651 |
PU-48 | 6.728 | 47.185 | 60.03 | 57.82 | 1.02 | 90.92 | 3 | 288.32 | −3.872 |
PU-49 | 4.885 | 61.726 | 74.8 | 72.58 | 1.63 | 115.3 | 5 | 381.42 | −6.483 |
PU-55 | 6.657 | 49.098 | 63.3 | 56.8 | 0.11 | 98.52 | 4 | 302.35 | −4.635 |
PU-57 | 4.753 | 55.203 | 73.65 | 67.08 | 1.34 | 118.49 | 3 | 369.48 | −3.693 |
PU-58 | 6.123 | 60.2 | 71.81 | 65.8 | 1.5 | 123.37 | 5 | 370.47 | −5.177 |
PU-59 | 6.276 | 27.012 | 50.23 | 48.35 | −0.35 | 104.38 | 6 | 532.58 | 13.1 |
PU21 | 6.770 | 46.437 | 71.67 | 64.9 | 2.55 | 86.75 | 2 | 272.32 | −2.516 |
PU168 | 6.553 | 19.037 | 81.77 | 72.01 | 4.25 | 117.94 | 8 | 472.59 | 8.399 |
PU468 | 6.167 | 50.314 | 60.47 | 49.37 | 1.63 | 116.07 | 4 | 393.83 | −1.896 |
PU474 | 6.495 | 58.53 | 86.32 | 79.38 | 2.9 | 124.9 | 7 | 451.5 | 0.273 |
