sequence stringlengths 7 23 | smiles stringlengths 28 167 | num_monomers int64 4 6 | num_atoms int64 28 136 | num_heavy_atoms int64 16 74 | totalconfs int64 6 17.6k | uniqueconfs int64 1 12.3k | lowestenergy float64 -212.72 -51.3 | poplowestpct float64 0.17 100 | temperature float64 298 298 | ensembleenergy float64 0 1.91 | ensembleentropy float64 0.28 17.3 | ensemblefreeenergy float64 -5.16 -0.08 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.W.L.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 83 | 45 | 2,698 | 2,023 | -132.20013 | 15.371 | 298.15 | 0.928 | 11.194 | -3.337 |
L.G.S.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 53 | 27 | 1,720 | 730 | -87.83114 | 11.376 | 298.15 | 0.923 | 11.778 | -3.512 |
Y.T.L.E | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 36 | 2,835 | 1,113 | -113.13622 | 5.948 | 298.15 | 0.787 | 13.751 | -4.1 |
Y.S.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 35 | 970 | 462 | -109.96665 | 26.638 | 298.15 | 0.605 | 9.418 | -2.808 |
W.A.E.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 71 | 40 | 1,618 | 1,031 | -119.03379 | 12.71 | 298.15 | 1.21 | 11.353 | -3.385 |
S.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 35 | 19 | 55 | 23 | -61.69944 | 86.812 | 298.15 | 0.299 | 3.466 | -1.033 |
W.E.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 45 | 1,830 | 1,190 | -132.19942 | 14.126 | 298.15 | 0.868 | 11.16 | -3.327 |
C.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 39 | 21 | 373 | 164 | -67.29506 | 9.135 | 298.15 | 0.618 | 9.009 | -2.686 |
L.G.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 47 | 23 | 888 | 157 | -73.55206 | 13.998 | 298.15 | 0.611 | 12.002 | -3.578 |
Y.Y.C.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 39 | 418 | 276 | -118.61751 | 37.943 | 298.15 | 0.639 | 6.821 | -2.034 |
Y.G.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 49 | 27 | 228 | 115 | -83.83572 | 32.348 | 298.15 | 0.417 | 7.198 | -2.146 |
V.G.G.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 4 | 41 | 21 | 261 | 58 | -67.21567 | 21.981 | 298.15 | 0.458 | 8.911 | -2.657 |
T.G.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 4 | 39 | 21 | 176 | 74 | -68.93155 | 41.541 | 298.15 | 0.439 | 5.398 | -1.609 |
Y.V.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 36 | 3,792 | 1,216 | -112.2387 | 16.769 | 298.15 | 0.985 | 12.891 | -3.843 |
F.A.G.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 44 | 24 | 106 | 35 | -72.52429 | 49.629 | 298.15 | 0.254 | 5.802 | -1.73 |
F.V.G.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 50 | 26 | 241 | 65 | -78.85881 | 51.297 | 298.15 | 0.196 | 7.724 | -2.303 |
W.F.Y.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 46 | 1,113 | 859 | -133.9216 | 18.574 | 298.15 | 1.18 | 10.047 | -2.995 |
W.L.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 39 | 5,361 | 3,197 | -119.07067 | 48.914 | 298.15 | 0.681 | 10.978 | -3.273 |
Y.L.A.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 66 | 34 | 2,350 | 998 | -105.90317 | 7.676 | 298.15 | 0.835 | 12.832 | -3.826 |
Y.A.F.E | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 37 | 1,394 | 674 | -111.2907 | 27.144 | 298.15 | 0.924 | 10.745 | -3.204 |
L.C.G.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 53 | 27 | 2,379 | 984 | -87.01539 | 7.784 | 298.15 | 1.188 | 12.252 | -3.653 |
F.S.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 1,522 | 748 | -105.88907 | 19.712 | 298.15 | 0.84 | 10.974 | -3.272 |
Y.S.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 31 | 772 | 576 | -97.29663 | 11.779 | 298.15 | 1.006 | 8.999 | -2.683 |
Y.V.V.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 35 | 1,993 | 639 | -109.07246 | 23.363 | 298.15 | 0.667 | 11.88 | -3.542 |
S.G.G.C | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CN1 | 4 | 36 | 20 | 112 | 106 | -64.94264 | 22.399 | 298.15 | 0.609 | 5.014 | -1.495 |
V.G.G.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC1=O | 4 | 37 | 19 | 31 | 5 | -60.80437 | 87.269 | 298.15 | 0.197 | 5.295 | -1.579 |
Y.T.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 36 | 2,374 | 944 | -113.13806 | 17.67 | 298.15 | 0.751 | 12.425 | -3.704 |
Y.G.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 31 | 836 | 626 | -97.29574 | 6.423 | 298.15 | 0.944 | 9.997 | -2.981 |
Y.S.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 35 | 2,574 | 1,183 | -109.96467 | 4.559 | 298.15 | 0.844 | 13.329 | -3.974 |
W.S.A.E | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 34 | 997 | 674 | -104.13046 | 12.064 | 298.15 | 1.019 | 9.798 | -2.921 |
L.S.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 1,279 | 393 | -77.61357 | 10.26 | 298.15 | 0.773 | 10.981 | -3.274 |
F.C.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 2,478 | 1,183 | -105.07054 | 15.181 | 298.15 | 0.904 | 12.014 | -3.582 |
Y.S.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 34 | 504 | 318 | -107.69806 | 28.127 | 298.15 | 0.351 | 7.257 | -2.164 |
W.T.Y.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 42 | 949 | 634 | -126.26793 | 21.398 | 298.15 | 1.254 | 10.02 | -2.987 |
F.E.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 65 | 33 | 2,026 | 593 | -101.8267 | 30.281 | 298.15 | 0.726 | 11.491 | -3.426 |
Y.E.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 36 | 2,140 | 764 | -113.13802 | 38.667 | 298.15 | 0.717 | 11.347 | -3.383 |
Y.C.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 38 | 1,677 | 1,144 | -114.53394 | 4.937 | 298.15 | 1.004 | 12.073 | -3.599 |
Y.Y.V.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 74 | 40 | 1,763 | 804 | -121.70331 | 20.151 | 298.15 | 0.931 | 11.807 | -3.52 |
L.V.S.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,827 | 644 | -97.33576 | 36.634 | 298.15 | 0.59 | 11.249 | -3.354 |
Y.G.C.C | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N1 | 4 | 50 | 28 | 767 | 522 | -86.25959 | 4.13 | 298.15 | 0.906 | 10.747 | -3.204 |
Y.G.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 29 | 761 | 232 | -89.35123 | 19.482 | 298.15 | 0.615 | 10.781 | -3.214 |
F.E.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 34 | 1,561 | 768 | -105.88884 | 30.274 | 298.15 | 0.877 | 10.554 | -3.147 |
Y.V.Y.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 40 | 1,451 | 611 | -121.70322 | 27.669 | 298.15 | 0.707 | 10.87 | -3.241 |
F.T.G.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 48 | 26 | 203 | 76 | -79.75762 | 48.095 | 298.15 | 0.508 | 6.718 | -2.003 |
L.V.G.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 49 | 23 | 1,125 | 74 | -73.47198 | 16.766 | 298.15 | 0.372 | 12.355 | -3.684 |
Y.A.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 34 | 1,245 | 653 | -105.90426 | 39.875 | 298.15 | 0.51 | 9.762 | -2.911 |
W.G.E.Y | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 39 | 1,124 | 898 | -115.86613 | 9.338 | 298.15 | 1.306 | 10.466 | -3.12 |
W.S.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 800 | 795 | -108.1919 | 10.048 | 298.15 | 1.342 | 9.063 | -2.702 |
W.G.G.G | O=C1CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 4 | 45 | 26 | 43 | 43 | -77.09906 | 22.968 | 298.15 | 0.682 | 5.21 | -1.553 |
W.L.A.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 69 | 36 | 1,865 | 1,012 | -109.56975 | 35.094 | 298.15 | 0.675 | 10.656 | -3.177 |
W.Y.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 43 | 2,906 | 1,891 | -128.53461 | 16.863 | 298.15 | 1.098 | 11.978 | -3.571 |
F.G.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 411 | 177 | -86.17251 | 19.081 | 298.15 | 0.623 | 8.937 | -2.665 |
W.E.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 40 | 1,371 | 699 | -119.03572 | 25.319 | 298.15 | 0.757 | 8.825 | -2.631 |
Y.E.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 37 | 3,988 | 1,820 | -115.40473 | 31.28 | 298.15 | 0.661 | 11.996 | -3.576 |
Y.E.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 36 | 3,022 | 905 | -112.23919 | 30.036 | 298.15 | 0.746 | 11.436 | -3.41 |
W.V.G.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 63 | 34 | 998 | 627 | -103.23658 | 62.624 | 298.15 | 0.788 | 7.935 | -2.366 |
Y.F.A.E | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 37 | 1,796 | 775 | -111.29061 | 15.926 | 298.15 | 1.094 | 12.218 | -3.643 |
W.A.G.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 52 | 29 | 630 | 426 | -86.68147 | 6.593 | 298.15 | 0.861 | 10.469 | -3.121 |
Y.L.Y.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 41 | 2,545 | 1,417 | -124.86877 | 16.637 | 298.15 | 0.813 | 12.234 | -3.648 |
Y.E.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 41 | 1,623 | 1,051 | -124.869 | 21.741 | 298.15 | 0.776 | 10.87 | -3.241 |
Y.C.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 1,257 | 1,054 | -103.70867 | 3.372 | 298.15 | 0.862 | 11.002 | -3.28 |
W.G.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 854 | 440 | -93.01705 | 16.21 | 298.15 | 0.882 | 10.935 | -3.26 |
L.C.C.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 3,319 | 1,962 | -93.42663 | 6.13 | 298.15 | 1.108 | 12.815 | -3.821 |
C.G.G.S | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CN1 | 4 | 36 | 20 | 120 | 115 | -64.9432 | 24.716 | 298.15 | 0.495 | 4.435 | -1.322 |
Y.G.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 46 | 26 | 126 | 70 | -79.84822 | 15.254 | 298.15 | 0.601 | 7.895 | -2.354 |
W.A.T.E | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 35 | 1,172 | 543 | -107.30313 | 25.403 | 298.15 | 0.957 | 10.059 | -2.999 |
Y.C.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 31 | 1,015 | 759 | -96.47916 | 4.964 | 298.15 | 1.073 | 10.939 | -3.262 |
L.A.A.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 55 | 27 | 2,412 | 293 | -86.93928 | 29.014 | 298.15 | 0.951 | 12.709 | -3.789 |
L.G.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 44 | 22 | 427 | 80 | -70.38443 | 11.292 | 298.15 | 0.6 | 10.71 | -3.193 |
F.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 53 | 27 | 630 | 205 | -82.02433 | 12.162 | 298.15 | 0.376 | 10.826 | -3.228 |
F.A.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 33 | 2,640 | 705 | -101.8267 | 28.727 | 298.15 | 0.881 | 12.371 | -3.689 |
T.V.G.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 48 | 24 | 527 | 110 | -77.62013 | 28.532 | 298.15 | 0.452 | 10.049 | -2.996 |
W.T.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 56 | 31 | 1,344 | 936 | -93.91258 | 3.368 | 298.15 | 0.77 | 11.501 | -3.429 |
W.L.S.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 37 | 2,232 | 1,372 | -113.63187 | 19.698 | 298.15 | 1.102 | 11.283 | -3.364 |
Y.A.T.E | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 33 | 1,183 | 406 | -103.6372 | 18.282 | 298.15 | 0.66 | 10.829 | -3.229 |
L.G.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 52 | 24 | 1,276 | 169 | -76.63748 | 5.497 | 298.15 | 0.529 | 12.774 | -3.808 |
W.W.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 78 | 44 | 827 | 612 | -129.93502 | 39.918 | 298.15 | 1.157 | 7.884 | -2.351 |
W.G.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 52 | 29 | 243 | 154 | -87.50106 | 25.657 | 298.15 | 0.796 | 7.553 | -2.252 |
Y.A.V.E | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 33 | 1,900 | 531 | -102.73786 | 15.369 | 298.15 | 0.733 | 12.316 | -3.672 |
W.T.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 37 | 1,252 | 805 | -114.53424 | 30.754 | 298.15 | 0.86 | 9.589 | -2.859 |
L.T.A.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 27 | 1,793 | 107 | -87.04452 | 49.09 | 298.15 | 0.464 | 12.956 | -3.863 |
Y.F.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 67 | 35 | 1,266 | 252 | -104.16268 | 21.884 | 298.15 | 0.573 | 12.455 | -3.713 |
W.Y.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 77 | 40 | 1,398 | 421 | -118.24173 | 67.328 | 298.15 | 0.561 | 10.514 | -3.135 |
W.Y.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 43 | 1,286 | 700 | -124.53659 | 39.198 | 298.15 | 0.867 | 9.7 | -2.892 |
Y.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,169 | 462 | -92.44037 | 6.466 | 298.15 | 0.425 | 13.979 | -4.168 |
F.H.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 36 | 356 | 270 | -108.34696 | 19.371 | 298.15 | 0.724 | 7.065 | -2.107 |
L.V.A.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 27 | 2,588 | 131 | -86.14549 | 33.715 | 298.15 | 0.444 | 13.559 | -4.043 |
Y.L.T.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 38 | 2,456 | 789 | -114.56146 | 13.465 | 298.15 | 0.659 | 13.415 | -4 |
W.T.A.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,094 | 428 | -112.80433 | 11.371 | 298.15 | 0.59 | 11.388 | -3.395 |
Y.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 2,668 | 480 | -98.77523 | 31.584 | 298.15 | 0.518 | 13.496 | -4.024 |
L.T.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 30 | 3,771 | 407 | -96.54463 | 19.659 | 298.15 | 0.707 | 14.488 | -4.32 |
Y.F.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 33 | 734 | 219 | -97.82793 | 24.123 | 298.15 | 0.534 | 10.655 | -3.177 |
F.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 31 | 1,493 | 222 | -94.69817 | 37.116 | 298.15 | 0.383 | 12.887 | -3.842 |
V.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 52 | 24 | 714 | 27 | -76.6453 | 91.976 | 298.15 | 0.14 | 10.575 | -3.153 |
W.Y.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 969 | 425 | -120.45955 | 30.036 | 298.15 | 1.001 | 10.313 | -3.075 |
Y.L.A.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,275 | 431 | -92.44037 | 8.616 | 298.15 | 0.304 | 13.864 | -4.133 |
W.L.W.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 1,904 | 1,136 | -118.7369 | 43.824 | 298.15 | 0.926 | 11.055 | -3.296 |
L.T.V.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 1,373 | 194 | -94.2786 | 41.951 | 298.15 | 0.364 | 12.655 | -3.773 |
F.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 875 | 169 | -107.31911 | 49.131 | 298.15 | 0.356 | 11.009 | -3.282 |
W.F.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 1,410 | 443 | -115.0621 | 38.862 | 298.15 | 0.713 | 11.641 | -3.471 |
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