Table 5.
Sequences of the 152 Nona-Peptides, their Experimental pIC50 Values, Calibration and Prediction Values Obtained with the MLR QSAR Model 7 (Table 1), and the Binding Affinities Predicted with BIMAS, SYFPEITHI, and Rankpep Score
| No | Peptide | pIC50 Exp | MLR Cal | MLR Pre | BIMAS | SYFPEITHI | Rankpep score |
|---|---|---|---|---|---|---|---|
| 1 | VALVGLFVL | 5.146 | 5.838 | 6.445 | 10.207 | 23 | 33.0 |
| 2 | VCMTVDSLV | 5.146 | 5.611 | 5.656 | 2.856 | 12 | 44.0 |
| 3 | HLESLFTAV | 5.301 | 6.398 | 6.659 | 0.288 | 21 | 85.0 |
| 4 | LLGCAANWI | 5.301 | 5.681 | 5.664 | 97.547 | 21 | 51.0 |
| 5 | GTLVALVGL | 5.342 | 5.553 | 5.491 | 2.525 | 24 | 35.0 |
| 6 | SAANDPIFV | 5.342 | 6.069 | 6.453 | 5.313 | 18 | 34.0 |
| 7 | TTAEEAAGI | 5.380 | 5.835 | 5.749 | 0.594 | 19 | 52.0 |
| 8 | LLSCLGCKI | 5.447 | 6.277 | 5.958 | 17.736 | 23 | 52.0 |
| 9 | LQTTIHDII | 5.501 | 5.615 | 5.840 | 0.361 | 9 | 22.0 |
| 10 | TLLVVMGTL | 5.580 | 6.282 | 6.482 | 23.633 | 24 | 76.0 |
| 11 | LTVILGVLL | 5.580 | 5.574 | 5.588 | 0.504 | 19 | 25.0 |
| 12 | AMFQDPQER | 5.740 | 5.881 | 5.903 | 0.040 | 13 | 18.0 |
| 13 | HLLVGSSGL | 5.792 | 6.287 | 6.374 | 2.687 | 25 | 63.0 |
| 14 | SLHVGTQCA | 5.842 | 5.672 | 5.656 | 4.968 | 20 | 47.0 |
| 15 | ALPYWNFAT | 5.869 | 6.181 | 6.221 | 43.222 | 16 | 29.0 |
| 16 | LLVVMGTLV | 5.869 | 6.415 | 6.180 | 118.238 | 22 | 70.0 |
| 17 | SLNFMGYVI | 5.881 | 5.898 | 5.869 | 4.277 | 21 | 57.0 |
| 18 | NLQSLTNLL | 6.000 | 6.319 | 6.443 | 21.362 | 24 | 82.0 |
| 19 | GIGILTVIL | 6.000 | 5.665 | 5.807 | 1.204 | 24 | 52.0 |
| 20 | FVTWHRYHL | 6.025 | 5.835 | 6.037 | 8.598 | 15 | 23.0 |
| 21 | TVILGVLLL | 6.072 | 6.791 | 6.610 | 4.299 | 23 | 55.0 |
| 22 | WLEPGPVTA | 6.082 | 7.184 | 7.216 | 1.463 | 21 | 36.0 |
| 23 | WTDQVPFSV | 6.145 | 6.706 | 7.071 | 10.309 | 16 | 27.0 |
| 24 | QVMSLHNLV | 6.170 | 6.124 | 6.089 | 22.517 | 17 | 63.0 |
| 25 | DPKVKQWPL | 6.176 | 5.632 | 5.593 | 0.003 | 9 | −19.0 |
| 26 | AIAKAAAAV | 6.176 | 6.689 | 6.733 | 9.563 | 25 | 93.0 |
| 27 | ITSQVPFSV | 6.196 | 6.744 | 6.811 | 9.525 | 18 | 48.0 |
| 28 | ALAKAAAAI | 6.211 | 6.601 | 6.267 | 10.433 | 25 | 102.0 |
| 29 | GLGQVPLIV | 6.301 | 7.026 | 6.824 | 28.516 | 22 | 65.0 |
| 30 | MLDLQPETT | 6.335 | 6.218 | 6.511 | 2.483 | 16 | 38.0 |
| 31 | LLSSNLSWL | 6.342 | 6.365 | 6.240 | 459.398 | 26 | 80.0 |
| 32 | GLACHQLCA | 6.380 | 5.749 | 5.758 | 4.968 | 18 | 30.0 |
| 33 | VLHSFTDAI | 6.380 | 7.086 | 7.623 | 33.024 | 23 | 82.0 |
| 34 | AAAKAAAAV | 6.398 | 5.930 | 5.909 | 0.966 | 21 | 69.0 |
| 35 | LIGNESFAL | 6.415 | 6.519 | 6.365 | 28.962 | 21 | 61.0 |
| 36 | ALAKAAAAV | 6.419 | 6.945 | 6.866 | 69.552 | 27 | 103.0 |
| 37 | ILTVILGVL | 6.419 | 6.439 | 6.458 | 4.452 | 25 | 68.0 |
| 38 | LLAVGATKV | 6.477 | 5.956 | 5.904 | 118.238 | 28 | 80.0 |
| 39 | MLLAVLYCL | 6.477 | 7.087 | 6.799 | 309.050 | 27 | 77.0 |
| 40 | KLPQLCTEL | 6.484 | 6.495 | 6.212 | 74.768 | 24 | 69.0 |
| 41 | AVAKAAAAV | 6.495 | 6.159 | 6.354 | 6.086 | 21 | 87.0 |
| 42 | ALAKAAAAL | 6.511 | 6.293 | 6.247 | 21.362 | 27 | 99.0 |
| 43 | WILRGTSFV | 6.556 | 7.094 | 7.004 | 895.230 | 24 | 58.0 |
| 44 | IISCTCPTV | 6.580 | 6.640 | 6.651 | 16.258 | 23 | 57.0 |
| 45 | AAGIGILTV | 6.581 | 6.051 | 5.969 | 2.222 | 25 | 40.0 |
| 46 | FLGGTPVCL | 6.623 | 6.713 | 6.673 | 98.267 | 25 | 54.0 |
| 47 | ALIHHNTHL | 6.623 | 5.952 | 5.846 | 21.362 | 24 | 66.0 |
| 48 | ILDEAYVMA | 6.623 | 6.499 | 6.153 | 20.776 | 20 | 62.0 |
| 49 | NLSWLSLDV | 6.639 | 6.528 | 6.975 | 69.552 | 22 | 62.0 |
| 50 | YMIMVKCWM | 6.663 | 6.650 | 7.122 | 90.776 | 16 | 32.0 |
| 51 | YLEPGPVTA | 6.668 | 7.061 | 7.252 | 1.463 | 23 | 47.0 |
| 52 | VLQAGFFLL | 6.682 | 6.730 | 6.739 | 400.203 | 23 | 67.0 |
| 53 | LLWFHISCL | 6.682 | 6.532 | 6.733 | 693.274 | 26 | 55.0 |
| 54 | GTLGIVCPI | 6.714 | 6.766 | 6.697 | 1.233 | 21 | 32.0 |
| 55 | TLHEYMLDL | 6.726 | 7.283 | 7.390 | 201.447 | 24 | 81.0 |
| 56 | VILGVLLLI | 6.785 | 7.756 | 7.660 | 20.753 | 26 | 75.0 |
| 57 | VTWHRYHLL | 6.793 | 6.000 | 5.844 | 6.280 | 17 | 22.0 |
| 58 | TLDSQVMSL | 6.793 | 6.940 | 6.874 | 19.653 | 26 | 93.0 |
| 59 | PLLPIFFCL | 6.796 | 7.761 | 8.028 | 19.163 | 21 | 48.0 |
| 60 | TLGIVCPIC | 6.815 | 6.651 | 6.910 | 2.037 | 11 | 32.0 |
| 61 | CLTSTVQLV | 6.832 | 7.181 | 7.358 | 159.970 | 23 | 88.0 |
| 62 | HLYQGCQVV | 6.832 | 6.928 | 6.944 | 3.103 | 23 | 71.0 |
| 63 | ILLLCLIFL | 6.845 | 6.949 | 6.158 | 1699.774 | 28 | 58.0 |
| 64 | FLCKQYLNL | 6.875 | 8.128 | 8.196 | 147.401 | 22 | 65.0 |
| 65 | FAFRDLCIV | 6.886 | 6.869 | 6.756 | 15.504 | 20 | 28.0 |
| 66 | QLFHLCLII | 6.886 | 7.015 | 7.111 | 15.827 | 21 | 67.0 |
| 67 | FLEPGPVTA | 6.898 | 6.993 | 6.971 | 1.463 | 22 | 44.0 |
| 68 | ALAKAAAAA | 6.947 | 6.816 | 6.557 | 4.968 | 21 | 83.0 |
| 69 | ITDQVPFSV | 6.947 | 6.910 | 6.556 | 3.810 | 18 | 37.0 |
| 70 | LMAVVLASL | 6.954 | 6.761 | 6.803 | 60.325 | 30 | 79.0 |
| 71 | YVITTQHWL | 6.983 | 6.871 | 7.238 | 47.291 | 19 | 42.0 |
| 72 | LLCLIFLLV | 6.996 | 7.324 | 7.262 | 224.653 | 23 | 63.0 |
| 73 | HLAVIGALL | 7.000 | 6.462 | 6.529 | 0.726 | 24 | 65.0 |
| 74 | ALCRWGLLL | 7.000 | 6.948 | 6.955 | 21.362 | 23 | 55.0 |
| 75 | ITAQVPFSV | 7.020 | 7.091 | 7.299 | 9.525 | 20 | 46.0 |
| 76 | YLEPGPVTL | 7.058 | 7.033 | 6.703 | 6.289 | 29 | 63.0 |
| 77 | YTDQVPFSV | 7.066 | 6.849 | 6.871 | 10.309 | 18 | 38.0 |
| 78 | NLYVSLLLL | 7.114 | 6.967 | 6.670 | 157.227 | 26 | 77.0 |
| 79 | NLGNLNVSI | 7.119 | 6.528 | 7.061 | 10.433 | 23 | 74.0 |
| 80 | ILHNGAYSL | 7.127 | 6.962 | 6.621 | 36.316 | 27 | 73.0 |
| 81 | HLYSHPIIL | 7.131 | 7.064 | 7.299 | 0.953 | 21 | 70.0 |
| 82 | SIISAVVGI | 7.159 | 7.100 | 7.124 | 3.299 | 27 | 83.0 |
| 83 | VVMGTLVAL | 7.174 | 6.858 | 7.162 | 27.042 | 25 | 74.0 |
| 84 | ITFQVPFSV | 7.179 | 7.422 | 7.435 | 35.242 | 19 | 42.0 |
| 85 | YLEPGPVTI | 7.187 | 6.852 | 6.739 | 3.071 | 27 | 66.0 |
| 86 | FTDQVPFSV | 7.212 | 6.857 | 6.586 | 10.309 | 17 | 35.0 |
| 87 | GLSRYVARL | 7.248 | 7.148 | 7.169 | 49.134 | 28 | 87.0 |
| 88 | LLAQFTSAI | 7.301 | 6.915 | 6.675 | 67.396 | 26 | 96.0 |
| 89 | YMLDLQPET | 7.310 | 7.673 | 8.002 | 375.567 | 21 | 41.0 |
| 90 | VLLDYQGML | 7.328 | 7.645 | 7.368 | 71.619 | 25 | 70.0 |
| 91 | YLEPGPVTV | 7.342 | 7.103 | 7.369 | 20.476 | 29 | 67.0 |
| 92 | RLMKQDFSV | 7.342 | 8.027 | 8.032 | 1492.586 | 23 | 74.0 |
| 93 | ILSPFMPLL | 7.347 | 7.337 | 7.394 | 317.403 | 26 | 77.0 |
| 94 | KLHLYSHPI | 7.352 | 7.483 | 7.503 | 36.515 | 21 | 61.0 |
| 95 | YLSPGPVTA | 7.383 | 7.405 | 7.372 | 22.853 | 24 | 55.0 |
| 96 | ALAKAAAAM | 7.398 | 6.547 | 6.697 | 4.968 | 21 | 93.0 |
| 97 | IIDQVPFSV | 7.398 | 7.841 | 7.928 | 37.718 | 22 | 60.0 |
| 98 | ITMQVPFSV | 7.398 | 7.035 | 6.966 | 35.242 | 19 | 47.0 |
| 99 | YMNGTMSQV | 7.398 | 7.234 | 7.381 | 531.455 | 23 | 80.0 |
| 100 | SVYDFFVWL | 7.444 | 6.939 | 6.853 | 973.849 | 21 | 51.0 |
| 101 | ITWQVPFSV | 7.463 | 7.538 | 7.773 | 79.056 | 19 | 37.0 |
| 102 | KIFGSLAFL | 7.478 | 7.766 | 7.865 | 481.186 | 28 | 69.0 |
| 103 | ITYQVPFSV | 7.480 | 7.246 | 7.568 | 30.479 | 19 | 44.0 |
| 104 | GLYSSTVPV | 7.481 | 7.791 | 7.816 | 222.566 | 26 | 84.0 |
| 105 | VMGTLVALV | 7.553 | 6.937 | 6.787 | 196.407 | 26 | 79.0 |
| 106 | LLLCLIFLL | 7.585 | 7.279 | 7.033 | 1792.489 | 29 | 65.0 |
| 107 | SLDDYNHLV | 7.585 | 7.186 | 7.033 | 114.065 | 25 | 70.0 |
| 108 | ALVGLFVLL | 7.585 | 7.070 | 7.550 | 40.589 | 27 | 78.0 |
| 109 | YLSPGPVTV | 7.642 | 7.560 | 7.349 | 319.939 | 30 | 75.0 |
| 110 | VLIQRNPQL | 7.644 | 7.705 | 7.609 | 36.316 | 24 | 67.0 |
| 111 | SLYADSPSV | 7.658 | 7.823 | 7.588 | 222.566 | 26 | 82.0 |
| 112 | RLLQETELV | 7.682 | 7.300 | 7.266 | 126.098 | 24 | 83.0 |
| 113 | ILSQVPFSV | 7.699 | 8.070 | 8.106 | 685.783 | 24 | 81.0 |
| 114 | GLYSSTVPV | 7.699 | 7.791 | 7.816 | 222.566 | 26 | 84.0 |
| 115 | IMDQVPFSV | 7.719 | 7.770 | 7.705 | 198.115 | 22 | 60.0 |
| 116 | QLFEDNYAL | 7.764 | 6.963 | 6.884 | 324.068 | 25 | 64.0 |
| 117 | ALMDKSLHV | 7.770 | 7.882 | 7.897 | 1055.104 | 26 | 85.0 |
| 118 | YLYPGPVTA | 7.772 | 8.000 | 7.982 | 73.129 | 25 | 51.0 |
| 119 | YAIDLPVSV | 7.796 | 7.835 | 7.965 | 18.219 | 24 | 44.0 |
| 120 | YLAPGPVTV | 7.818 | 7.583 | 7.642 | 319.939 | 32 | 73.0 |
| 121 | FVWLHYYSV | 7.824 | 7.419 | 7.563 | 348.534 | 19 | 42.0 |
| 122 | MLGTHTMEV | 7.845 | 6.966 | 6.867 | 118.238 | 24 | 87.0 |
| 123 | VVLGVVFGI | 7.845 | 8.072 | 7.974 | 76.598 | 22 | 59.0 |
| 124 | LLFGYPVYV | 7.886 | 8.162 | 8.223 | 2406.151 | 28 | 71.0 |
| 125 | ILKEPVHGV | 7.921 | 7.836 | 7.810 | 39.025 | 30 | 66.0 |
| 126 | MMWYWGPSL | 7.921 | 7.789 | 7.662 | 217.695 | 21 | 34.0 |
| 127 | YLMPGPVTV | 7.932 | 7.932 | 7.926 | 1183.775 | 31 | 74.0 |
| 128 | WLDQVPFSV | 7.939 | 8.139 | 7.978 | 742.259 | 22 | 60.0 |
| 129 | ILAQVPFSV | 7.939 | 8.077 | 7.996 | 685.783 | 26 | 79.0 |
| 130 | KTWGQYWQV | 7.955 | 7.829 | 7.416 | 315.701 | 18 | 25.0 |
| 131 | ALMPLYACI | 8.000 | 7.325 | 7.765 | 57.902 | 26 | 77.0 |
| 132 | YLAPGPVTA | 8.032 | 7.442 | 7.459 | 22.853 | 26 | 53.0 |
| 133 | WLSLLVPFV | 8.048 | 7.543 | 7.852 | 4047.231 | 26 | 63.0 |
| 134 | YLYPGPVTV | 8.051 | 8.058 | 8.114 | 1023.805 | 31 | 71.0 |
| 135 | FLLSLGIHL | 8.053 | 7.372 | 7.427 | 363.588 | 24 | 65.0 |
| 136 | LLMGTLGIV | 8.097 | 7.694 | 7.983 | 53.631 | 29 | 78.0 |
| 137 | YLWPGPVTV | 8.125 | 8.133 | 8.103 | 2655.495 | 31 | 64.0 |
| 138 | ILMQVPFSV | 8.125 | 8.187 | 8.061 | 2537.396 | 25 | 80.0 |
| 139 | FLLTRILTI | 8.149 | 8.180 | 8.134 | 408.402 | 28 | 85.0 |
| 140 | GLLGWSPQA | 8.237 | 7.921 | 8.215 | 18.382 | 20 | 46.0 |
| 141 | YLFPGPVTV | 8.237 | 8.103 | 8.184 | 1183.775 | 31 | 69.0 |
| 142 | ILYQVPFSV | 8.310 | 8.226 | 8.178 | 2194.505 | 25 | 77.0 |
| 143 | GILTVILGV | 8.347 | 7.879 | 7.641 | 81.385 | 27 | 67.0 |
| 144 | YLMPGPVTA | 8.367 | 7.846 | 7.873 | 84.555 | 25 | 54.0 |
| 145 | NMVPFFPPV | 8.398 | 8.168 | 8.204 | 362.675 | 22 | 50.0 |
| 146 | ILDQVPFSV | 8.481 | 7.968 | 7.782 | 274.313 | 24 | 70.0 |
| 147 | YLFPGPVTA | 8.495 | 8.055 | 8.035 | 84.555 | 25 | 49.0 |
| 148 | YLWPGPVTA | 8.495 | 8.093 | 8.048 | 189.678 | 25 | 44.0 |
| 149 | YLDQVPFSV | 8.638 | 8.086 | 7.955 | 742.259 | 24 | 71.0 |
| 150 | FLDQVPFSV | 8.658 | 8.043 | 7.737 | 742.259 | 23 | 68.0 |
| 151 | ILFQVPFSV | 8.699 | 8.240 | 8.351 | 2537.396 | 25 | 75.0 |
| 152 | ILWQVPFSV | 8.770 | 8.249 | 8.190 | 5691.997 | 25 | 70.0 |