Table 1 Hit list 17 compounds selected by Surflex-Dock docking analysis
Selected 17 compounds (Total Score > 8 and C score > 3) | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Surflex-Dock Docking Results | Lipinski’s Properties | |||||||||||
Name | Total Score | Crash | Polar | D score | PMF score | G score | Chem score | C score | H-bond Acceptor | H-bond Donor | Molecular weight | cLogP |
AMC8 | 8.3455 | −2.1334 | 3.1423 | − 150.1913 | − 13.5711 | −92.1301 | − 23.2483 | 4 | 6 | 3 | 343.3737 | 2.2664 |
BBE4 | 8.0406 | −1.684 | 5.2925 | −118.3739 | −9.5793 | −205.3034 | −22.8193 | 4 | 4 | 3 | 285.3377 | 1.782 |
JC24 | 8.6122 | −2.588 | 4.8921 | −142.4306 | −49.9801 | −227.2735 | − 22.9057 | 4 | 8 | 4 | 390.3839 | 0.7192 |
JSYB21 | 9.122 | −3.9792 | 4.8938 | − 196.7893 | 9.5743 | − 279.8751 | −15.2224 | 4 | 13 | 6 | 478.4444 | −2.0499 |
JSYB4 (RA) | 8.4245 | −2.2637 | 7.6215 | −127.2991 | −17.5161 | − 184.1398 | −20.575 | 4 | 8 | 5 | 360.3148 | 1.0996 |
KR_BK_10 | 8.0976 | −0.9089 | 3.8661 | −127.2817 | −26.3626 | − 220.0721 | − 21.0439 | 5 | 7 | 4 | 378.4162 | 0.7522 |
KR_BK_16 | 8.4383 | −0.6405 | 3.648 | −123.7665 | −14.3909 | − 188.1732 | −20.8374 | 5 | 6 | 3 | 360.401 | 1.6347 |
KR_BM_41 | 8.1458 | −0.6331 | 5.9054 | − 113.8569 | −42.814 | −115.0421 | −23.1057 | 4 | 7 | 5 | 302.2357 | 1.5037 |
KR_CT_11 | 8.1698 | −2.3809 | 1.0128 | −148.0841 | 14.7862 | − 253.8318 | −18.5355 | 5 | 8 | 0 | 469.5268 | 3.0063 |
KR_HV_6 | 9.3254 | −3.3264 | 4.8485 | −153.1333 | 21.5821 | −286.7884 | −14.5041 | 4 | 10 | 6 | 416.4196 | −1.1732 |
KR_HV_8 | 8.5056 | −2.7215 | 4.3782 | −155.9434 | 20.9705 | − 231.0792 | −15.0293 | 4 | 10 | 6 | 422.4673 | −0.0712 |
KR_HV_9 | 9.3382 | −2.5547 | 4.3424 | − 152.7992 | 1.4948 | − 265.2069 | −12.6789 | 5 | 10 | 6 | 415.4117 | −1.2102 |
KR_TR_6 | 8.3868 | −1.8635 | 5.3265 | −133.4614 | −16.3225 | −214.3578 | −26.3579 | 5 | 5 | 3 | 313.3478 | 2.4172 |
SKB54 | 8.1219 | −4.7382 | 6.1257 | −206.3804 | −25.3407 | − 297.2112 | −12.7596 | 5 | 12 | 8 | 448.4184 | −2.2472 |
SRE10 (RAME) | 8.9192 | −1.7056 | 5.7246 | − 138.018 | −15.4552 | −206.3927 | −20.5586 | 4 | 8 | 4 | 374.3414 | 1.3942 |
TBDE6 | 8.0693 | −1.0091 | 7.043 | −112.1842 | −36.4047 | −40.4333 | −26.3986 | 4 | 7 | 5 | 302.2357 | 1.5037 |
WBCC44 | 8.9582 | −3.684 | 3.125 | −178.3426 | 19.0338 | − 289.5232 | − 21.5875 | 4 | 11 | 4 | 466.4352 | 0.3119 |