Table 4.
Docking results of the ligands; MDeePred DTI transferases; and approved drugs: lenvatinib, regorafenib, and sorafenib.
| Ligand (Drug/Compound) | Target Protein |
Vina Score |
Cavity Volume (Å3) |
Contact Residues |
|---|---|---|---|---|
| CHEMBL328029 | FGFR1 | −8.7 | 543 | ILE19 GLN24 LYS51 LEU54 PHE55 GLY58 GLN59 ILE61 MET62 VAL75 PHE91 VAL93 HIS96 ILE99 TYR100 |
| CHEMBL1165499 | ALK | −9.6 | 6263 | VAL131 ASP133 GLU135 VAL136 ASN426 ILE427 ASN428 MET441 ALA442 LEU443 TRP446 VAL461 THR462 GLY463 SER464 LYS468 LEU639 LYS640 GLU642 GLN643 LEU645 THR679 VAL680 SER681 GLN682 ARG683 |
| CHEMBL1773601 | AKT1 | −7.8 | 110 | LYS8 GLU9 GLY10 TRP11 LEU12 HIS13 PRO24 TYR26 ARG41 VAL90 GLU91 GLU95 TRP99 |
| CHEMBL1773581 | AKT1 | −7.4 | 110 | LYS8 GLU9 GLY10 TRP11 LEU12 HIS13 PRO24 HIS89 VAL90 GLU91 GLU95 TRP99 |
| CHEMBL388978 | FLT3 | −9.6 | 1932 | GLY1121 LEU1122 GLY1123 HIS1124 GLY1125 VAL1130 ALA1148 LYS1150 VAL1180 LEU1196 GLU1197 LEU1198 MET1199 GLY1202 ASP1203 ARG1253 ASN1254 LEU1256 GLY1269 ASP1270 |
| CHEMBL1615189 | PIK3CA | −9.6 | 904 | LEU484 GLY485 VAL492 ALA512 LYS514 GLU531 MET535 ILE545 VAL561 GLU562 TYR563 ALA564 GLY567 LEU630 ALA640 ASP641 |
| Lenvatinib | FGRF1 | −9.1 | 8731 | ARG576 ARG577 PRO578 LEU595 SER596 SER597 LEU600 TRP691 PHE694 THR695 LEU696 GLY698 SER699 TYR701 PRO702 HIS717 ARG718 MET719 ASP720 LYS721 PRO722 SER723 ASN724 TYR730 ARG577 PRO578 LEU595 LEU600 TRP691 PHE694 THR695 LEU696 GLY697 GLY698 SER699 PRO700 TYR701 PRO702 HIS717 ARG718 MET719 ASP720 LYS721 PRO722 SER723 ASN724 ASN727 |
| Lenvatinib | ALK | −9.0 | 1932 | ARG1120 LEU1122 GLY1123 HIS1124 GLY1125 ALA1126 VAL1130 GLU1132 ALA1148 VAL1149 LYS1150 VAL1180 LEU1196 GLU1197 LEU1198 MET1199 ALA1200 GLY1201 GLY1202 ASP1203 LYS1205 SER1206 ASP1249 ARG1253 ASN1254 CYS1255 LEU1256 GLY1269 ASP1270 GLY1272 MET1290 |
| Lenvatinib | AKT1 | −6.7 | 110 | VAL7 LYS8 GLU9 GLY10 TRP11 LEU12 HIS13 PRO24 ARG25 TYR26 ARG41 HIS89 VAL90 GLU91 GLU94 GLU95 GLU98 TRP99 |
| Lenvatinib | FLT3 | −8.5 | 832 | TYR572 GLU573 SER574 GLN575 TYR589 TYR591 PHE621 ALA657 ARG810 ASP811 ASN816 ASP829 PHE830 GLY831 LEU832 ARG834 ILE836 TYR842 ARG845 GLY846 ASN847 ALA848 ARG849 LEU850 PRO851 MET855 SER859 LEU860 PHE861 GLU862 GLY863 ILE864 TYR865 |
| Lenvatinib | PIK3CA | −8.9 | 6263 | GLU127 MET130 VAL131 LYS132 ASP133 PRO134 GLU135 VAL136 ASN426 ILE427 ASN428 PHE430 ASP431 TYR432 THR435 LEU436 VAL437 SER438 MET441 ALA442 LEU443 TRP446 VAL461 THR462 GLY463 SER464 ASN465 PRO466 LYS468 LYS640 GLU642 GLN643 TYR644 LEU645 THR679 VAL680 GLN682 ARG683 |
| Regorafenib | FGRF1 | −9.9 | 8731 | GLN574 ARG577 PRO578 TRP691 PHE694 THR695 LEU696 GLY698 SER699 PRO700 TYR701 PRO702 VAL704 HIS717 ARG718 MET719 ASP720 LYS721 PRO722 SER723 ASN724 TYR730 ARG577 PRO578 LEU595 SER597 LEU600 TRP691 PHE694 THR695 LEU696 GLY697 GLY698 SER699 PRO700 TYR701 PRO702 VAL704 LEU712 GLU715 GLY716 HIS717 ARG718 MET719 ASP720 LYS721 PRO722 SER723 ASN724 ARG734 |
| Regorafenib | ALK | −9.6 | 1932 | ARG1120 GLY1121 LEU1122 GLY1123 HIS1124 GLY1125 ALA1126 VAL1130 GLU1132 GLN1146 ALA1148 LYS1150 VAL1180 LEU1196 GLU1197 LEU1198 MET1199 ALA1200 GLY1201 GLY1202 ASP1203 LYS1205 SER1206 ASP1249 ARG1253 ASN1254 CYS1255 LEU1256 GLY1269 ASP1270 GLY1272 MET1273 MET1290 |
| Regorafenib | AKT1 | −7.2 | 110 | ILE6 VAL7 LYS8 GLU9 GLY10 TRP11 LEU12 HIS13 PRO24 ARG25 TYR26 LYS39 GLU40 ARG41 HIS89 VAL90 GLU91 GLU95 GLU98 TRP99 THR101 ALA102 THR105 |
| Regorafenib | FLT3 | −8.6 | 832 | TYR572 GLU573 SER574 GLN575 LEU576 GLN577 MET578 TYR589 TYR591 VAL592 ASP593 PHE594 ARG595 PHE621 LEU646 ARG655 GLU656 ALA657 SER660 GLU661 MET664 ARG810 ASP811 ASN816 ASP829 PHE830 GLY831 LEU832 ARG834 ILE836 TYR842 ASN847 ALA848 ARG849 LEU850 PRO851 MET855 SER859 LEU860 GLU862 GLY863 TYR865 |
| Regorafenib | PIK3CA | −10.0 | 2313 | TYR165 VAL166 TYR167 PRO168 ASN170 VAL196 ILE197 TYR250 LYS253 VAL254 CYS257 ASP258 GLU259 TYR260 LYS271 TYR272 SER275 MET286 LEU287 MET288 ALA289 SER292 SER295 GLN296 LEU297 PRO298 GLN661 ARG662 HIS665 PHE666 MET697 TYR698 HIS701 GLY750 PHE751 LEU752 ASN756 PRO757 ALA758 HIS759 GLN760 LEU761 GLY762 PRO786 ASP787 ILE788 LEU793 PHE794 |
| Sorafenib | FGRF1 | −9.9 | 348 | LEU484 GLY485 GLU486 GLY487 ALA488 PHE489 GLY490 GLN491 VAL492 ALA512 VAL513 LYS514 MET515 LEU516 ASP524 ASP527 LEU528 GLU531 MET535 ILE545 VAL559 VAL561 GLU562 TYR563 ALA564 GLY567 ASN568 ARG570 GLU571 ARG627 ASN628 LEU630 ILE639 ALA640 ASP641 PHE642 LEU644 ALA645 THR657 THR658 ASN659 |
| Sorafenib | ALK | −8.9 | 1932 | ARG1120 LEU1122 GLY1123 HIS1124 GLY1125 ALA1126 VAL1130 GLU1132 ALA1148 VAL1149 LYS1150 VAL1180 LEU1196 GLU1197 LEU1198 MET1199 ALA1200 GLY1202 ASP1203 LYS1205 SER1206 GLU1210 ASP1249 ARG1253 ASN1254 LEU1256 GLY1269 ASP1270 GLY1272 MET1273 |
| Sorafenib | AKT1 | −7.0 | 152 | LYS14 ARG15 GLY16 GLU17 TYR18 ILE19 LYS20 ARG23 LEU52 ASN53 ASN54 PHE55 THR65 GLU66 ARG67 PRO68 THR72 ILE74 ARG76 GLN79 THR82 VAL83 ILE84 GLU85 ARG86 THR87 |
| Sorafenib | FLT3 | −10.3 | 832 | TYR572 GLU573 SER574 GLN575 LEU576 GLN577 MET578 TYR591 VAL592 ASP593 PHE594 ARG595 PHE621 GLU656 ALA657 SER660 GLU661 MET664 ARG810 ASP811 ASN816 ASP829 PHE830 GLY831 LEU832 ARG834 ILE836 TYR842 ARG845 GLY846 ASN847 ALA848 ARG849 LEU850 PRO851 MET855 SER859 LEU860 GLU862 GLY863 ILE864 TYR865 |
| Sorafenib | PIK3CA | −10.3 | 2313 | TYR165 VAL166 TYR167 PRO168 PRO169 ASN170 ASP258 GLU259 TYR260 MET288 SER292 LEU293 GLN296 LEU297 PRO298 ASP300 GLN661 ARG662 HIS665 CYS695 GLY696 MET697 TYR698 LYS700 HIS701 GLY750 PHE751 LEU752 ASN756 PRO757 ALA758 GLN760 |