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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
K.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 26 | 3,198 | 1,962 | -83.30601 | 7.284 | 298.15 | 1.166 | 13.238 | -3.947 |
K.A.K.G | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 59 | 27 | 2,802 | 2,375 | -86.64935 | 20.128 | 298.15 | 0.829 | 10.536 | -3.141 |
K.G.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 51 | 26 | 392 | 93 | -84.03437 | 58.504 | 298.15 | 0.539 | 8.381 | -2.499 |
K.G.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 49 | 24 | 428 | 260 | -76.97115 | 14.849 | 298.15 | 0.544 | 7.796 | -2.324 |
F.K.C.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 32 | 595 | 384 | -98.27741 | 18.23 | 298.15 | 1.144 | 8.589 | -2.561 |
K.E.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 72 | 33 | 2,565 | 514 | -106.20801 | 39.27 | 298.15 | 0.525 | 12.191 | -3.635 |
F.G.K.E | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 64 | 33 | 1,029 | 467 | -102.08938 | 34.563 | 298.15 | 0.655 | 8.877 | -2.647 |
F.E.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 73 | 38 | 629 | 292 | -118.72764 | 67.046 | 298.15 | 0.435 | 7.187 | -2.143 |
K.G.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 55 | 26 | 1,500 | 812 | -84.12333 | 9.563 | 298.15 | 0.886 | 11.764 | -3.507 |
K.C.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 55 | 26 | 478 | 170 | -83.3098 | 16.714 | 298.15 | 0.5 | 9.596 | -2.861 |
K.G.L.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 28 | 3,009 | 1,512 | -89.56231 | 15.874 | 298.15 | 0.823 | 13.638 | -4.066 |
F.T.K.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 33 | 2,934 | 2,097 | -102.2601 | 3.976 | 298.15 | 1.091 | 13.62 | -4.061 |
Y.K.C.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 74 | 39 | 958 | 657 | -118.07537 | 6.57 | 298.15 | 0.91 | 10.639 | -3.172 |
K.E.V.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC1=O | 4 | 64 | 31 | 1,104 | 392 | -100.76837 | 19.019 | 298.15 | 0.403 | 9.746 | -2.906 |
K.E.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 33 | 1,835 | 265 | -106.20194 | 17.128 | 298.15 | 0.503 | 13.601 | -4.055 |
Y.K.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 37 | 1,178 | 504 | -116.57294 | 32.304 | 298.15 | 0.418 | 9.495 | -2.831 |
Y.K.G.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 62 | 33 | 1,076 | 487 | -102.99937 | 21.303 | 298.15 | 0.747 | 10.483 | -3.125 |
W.S.K.C | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 35 | 341 | 339 | -106.84135 | 15.435 | 298.15 | 0.923 | 6.807 | -2.029 |
Y.E.K.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 36 | 877 | 607 | -112.58224 | 25.262 | 298.15 | 0.938 | 9.073 | -2.705 |
K.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 54 | 25 | 1,884 | 550 | -80.06236 | 8.934 | 298.15 | 0.757 | 12.844 | -3.829 |
F.K.E.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 70 | 37 | 768 | 401 | -115.55506 | 30.195 | 298.15 | 0.832 | 9.53 | -2.842 |
Y.K.C.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 60 | 31 | 2,198 | 1,885 | -95.93678 | 7.926 | 298.15 | 1.648 | 12.733 | -3.796 |
K.C.G.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 50 | 25 | 1,738 | 1,662 | -81.03384 | 6.089 | 298.15 | 1.723 | 11.337 | -3.38 |
K.E.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC1=O | 4 | 67 | 32 | 2,617 | 1,244 | -103.11731 | 19.591 | 298.15 | 0.804 | 11.884 | -3.543 |
Y.K.E.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 71 | 38 | 1,020 | 582 | -119.63317 | 20.615 | 298.15 | 0.768 | 9.841 | -2.934 |
Y.F.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 78 | 41 | 777 | 431 | -124.22589 | 27.225 | 298.15 | 0.605 | 9.991 | -2.979 |
F.T.F.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 38 | 2,454 | 1,378 | -113.90489 | 13.401 | 298.15 | 1.257 | 12.563 | -3.746 |
W.F.K.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 85 | 45 | 2,723 | 2,164 | -129.3014 | 13.151 | 298.15 | 1.274 | 12.166 | -3.627 |
Y.K.V.E | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 74 | 37 | 2,096 | 634 | -115.66939 | 48.195 | 298.15 | 0.36 | 10.686 | -3.186 |
W.K.V.K | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 82 | 39 | 6,273 | 5,276 | -118.78136 | 6.399 | 298.15 | 1.137 | 12.025 | -3.585 |
Y.G.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 32 | 2,525 | 1,237 | -99.02922 | 23.611 | 298.15 | 1.253 | 10.929 | -3.258 |
W.K.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 41 | 2,078 | 1,272 | -120.74912 | 24.967 | 298.15 | 1.008 | 11.76 | -3.506 |
F.K.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 34 | 2,591 | 1,342 | -105.35043 | 15.528 | 298.15 | 0.779 | 12.927 | -3.854 |
F.K.V.F | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 38 | 2,284 | 1,196 | -113.0047 | 11.989 | 298.15 | 0.799 | 12.737 | -3.797 |
K.V.C.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 55 | 26 | 2,892 | 1,236 | -83.30917 | 17.706 | 298.15 | 1.051 | 10.159 | -3.029 |
K.V.S.S | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 28 | 2,229 | 1,421 | -91.35269 | 11.768 | 298.15 | 0.92 | 11.696 | -3.487 |
F.V.T.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 34 | 3,814 | 1,932 | -105.35017 | 9.083 | 298.15 | 0.834 | 13.87 | -4.135 |
W.L.W.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 45 | 2,647 | 1,802 | -131.65848 | 17.961 | 298.15 | 1.072 | 11.364 | -3.388 |
F.G.L.K | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 32 | 2,978 | 1,824 | -98.11645 | 20.599 | 298.15 | 1.129 | 12.548 | -3.741 |
W.E.Y.K | [NH3+]CCCC[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 | 82 | 44 | 1,567 | 1,087 | -131.966 | 29.847 | 298.15 | 0.957 | 10.547 | -3.144 |
F.A.D.K | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 64 | 33 | 1,036 | 354 | -102.08859 | 27.28 | 298.15 | 0.416 | 9.924 | -2.959 |
W.K.V.F | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 41 | 3,975 | 2,312 | -120.74964 | 28.387 | 298.15 | 1.415 | 12.003 | -3.579 |
W.K.V.D | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 74 | 38 | 1,105 | 569 | -116.165 | 50.047 | 298.15 | 0.523 | 10.125 | -3.019 |
F.S.A.K | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 31 | 2,348 | 1,371 | -95.84619 | 18.595 | 298.15 | 1.246 | 11.649 | -3.473 |
F.S.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 37 | 1,942 | 1,417 | -110.73339 | 11.989 | 298.15 | 1.359 | 11.522 | -3.435 |
W.Y.A.K | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 76 | 40 | 3,660 | 2,579 | -118.49129 | 5.413 | 298.15 | 0.898 | 12.352 | -3.683 |
K.V.D.D | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 32 | 776 | 200 | -103.83354 | 74.065 | 298.15 | 0.162 | 9.063 | -2.702 |
Y.F.K.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 43 | 4,400 | 3,212 | -125.63614 | 4.095 | 298.15 | 1.531 | 13.659 | -4.072 |
W.S.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 37 | 3,785 | 2,987 | -113.08994 | 24.439 | 298.15 | 0.881 | 10.989 | -3.276 |
W.Y.E.K | [NH3+]CCCC[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 | 82 | 44 | 962 | 505 | -131.96836 | 30.448 | 298.15 | 0.707 | 9.668 | -2.882 |
W.A.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 36 | 4,511 | 3,140 | -109.02713 | 18.923 | 298.15 | 0.842 | 12.268 | -3.658 |
F.K.V.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 67 | 32 | 2,146 | 1,013 | -98.11694 | 15.943 | 298.15 | 0.654 | 12.957 | -3.863 |
W.K.F.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 40 | 3,327 | 2,977 | -117.65882 | 7.027 | 298.15 | 1.744 | 12.498 | -3.726 |
W.W.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 83 | 44 | 2,401 | 1,961 | -129.39104 | 11.326 | 298.15 | 0.953 | 11.062 | -3.298 |
W.W.V.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 85 | 44 | 3,871 | 3,068 | -128.4906 | 11.852 | 298.15 | 0.768 | 12.189 | -3.634 |
F.S.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 35 | 462 | 305 | -109.31784 | 28.731 | 298.15 | 0.634 | 7.356 | -2.193 |
F.D.S.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 34 | 805 | 406 | -106.1514 | 47.492 | 298.15 | 0.672 | 8.668 | -2.584 |
W.W.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 45 | 1,052 | 744 | -132.46256 | 20.2 | 298.15 | 0.9 | 9.753 | -2.908 |
K.V.L.E | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 72 | 33 | 1,912 | 305 | -106.2026 | 31.695 | 298.15 | 0.433 | 12.145 | -3.621 |
W.L.A.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 74 | 36 | 5,811 | 4,010 | -109.02734 | 10.792 | 298.15 | 0.974 | 12.926 | -3.854 |
F.K.V.K | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 78 | 36 | 2,040 | 742 | -111.04208 | 49.847 | 298.15 | 0.481 | 9.036 | -2.694 |
F.K.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 64 | 31 | 2,451 | 1,474 | -94.94899 | 11.931 | 298.15 | 0.697 | 12.501 | -3.727 |
W.K.V.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 77 | 37 | 2,604 | 983 | -112.19676 | 73.33 | 298.15 | 0.365 | 10.684 | -3.185 |
W.C.V.K | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 36 | 3,023 | 2,445 | -109.10524 | 10.327 | 298.15 | 0.937 | 11.513 | -3.433 |
W.A.E.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 71 | 37 | 518 | 354 | -112.99845 | 13.046 | 298.15 | 0.908 | 9.274 | -2.765 |
H.D.K.G | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 58 | 31 | 183 | 78 | -97.35004 | 91.887 | 298.15 | 0.222 | 4.472 | -1.333 |
K.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](CCCC[NH3+])NC1=O | 4 | 72 | 33 | 2,704 | 531 | -106.20404 | 31 | 298.15 | 0.433 | 11.806 | -3.52 |
W.S.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,534 | 2,243 | -122.55436 | 7.723 | 298.15 | 1.052 | 10.792 | -3.218 |
K.V.C.E | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 31 | 935 | 263 | -99.94652 | 14.699 | 298.15 | 0.525 | 9.934 | -2.962 |
Y.V.K.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 78 | 39 | 6,726 | 3,307 | -117.08301 | 4.53 | 298.15 | 1.453 | 14.88 | -4.437 |
W.V.C.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 36 | 5,654 | 4,133 | -109.10577 | 6.149 | 298.15 | 1.05 | 12.921 | -3.853 |
W.Y.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 43 | 1,402 | 955 | -128.79784 | 37.247 | 298.15 | 0.859 | 9.774 | -2.914 |
W.T.E.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 75 | 39 | 767 | 511 | -120.23212 | 13.273 | 298.15 | 1.035 | 9.662 | -2.881 |
W.S.V.K | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 36 | 1,929 | 1,381 | -109.92462 | 32.51 | 298.15 | 0.692 | 9.788 | -2.918 |
F.L.D.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 73 | 36 | 2,930 | 899 | -111.58894 | 9.656 | 298.15 | 0.61 | 12.918 | -3.851 |
W.L.Y.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 85 | 43 | 3,716 | 2,864 | -127.99226 | 14.436 | 298.15 | 0.737 | 11.94 | -3.56 |
K.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 30 | 5,184 | 1,187 | -95.8992 | 0.229 | 298.15 | 0.821 | 14.832 | -4.422 |
W.T.S.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 36 | 1,541 | 1,231 | -110.82217 | 23.782 | 298.15 | 0.908 | 9.457 | -2.82 |
F.T.E.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 71 | 36 | 265 | 135 | -112.48935 | 26.929 | 298.15 | 0.604 | 8.192 | -2.442 |
K.V.V.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 28 | 4,112 | 895 | -89.56457 | 13.234 | 298.15 | 0.668 | 13.673 | -4.076 |
K.V.T.S | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 29 | 2,299 | 1,178 | -94.52401 | 14.271 | 298.15 | 0.792 | 12.471 | -3.718 |
K.V.A.D | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC1=O | 4 | 60 | 29 | 968 | 171 | -93.53657 | 78.961 | 298.15 | 0.182 | 9.857 | -2.939 |
W.L.F.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 84 | 42 | 4,893 | 3,551 | -123.91509 | 12.992 | 298.15 | 0.831 | 12.216 | -3.642 |
F.S.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 34 | 6,943 | 4,418 | -105.34628 | 6.996 | 298.15 | 1.569 | 14.099 | -4.204 |
W.A.F.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 39 | 2,194 | 1,624 | -114.41424 | 8.317 | 298.15 | 0.787 | 11.135 | -3.32 |
F.G.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 30 | 1,426 | 1,133 | -92.67736 | 16.173 | 298.15 | 1.435 | 10.61 | -3.163 |
F.A.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 33 | 4,568 | 2,098 | -101.28414 | 21.472 | 298.15 | 1.147 | 13.841 | -4.127 |
F.V.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 34 | 6,628 | 2,407 | -104.45209 | 11.205 | 298.15 | 0.861 | 14.553 | -4.339 |
W.G.T.K | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 34 | 2,540 | 1,985 | -103.59089 | 7.236 | 298.15 | 1.027 | 10.84 | -3.232 |
F.K.V.S | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 33 | 2,510 | 1,558 | -102.17905 | 13.163 | 298.15 | 0.866 | 12.672 | -3.778 |
Y.K.V.S | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 34 | 2,676 | 1,735 | -106.25628 | 6.258 | 298.15 | 0.921 | 13.166 | -3.926 |
Y.L.K.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 81 | 40 | 4,735 | 3,217 | -120.24848 | 2.418 | 298.15 | 1.283 | 13.877 | -4.137 |
H.D.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 35 | 92 | 60 | -110.8184 | 82.168 | 298.15 | 0.254 | 3.996 | -1.192 |
W.K.F.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 86 | 46 | 4,103 | 3,276 | -133.37992 | 14.356 | 298.15 | 1.564 | 11.849 | -3.533 |
W.K.F.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 42 | 2,354 | 1,560 | -124.71814 | 18.238 | 298.15 | 0.91 | 11.365 | -3.388 |
W.W.E.K | [NH3+]CCCC[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 | 85 | 46 | 693 | 435 | -135.63401 | 33.908 | 298.15 | 0.964 | 8.936 | -2.664 |
W.G.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 276 | 275 | -109.83085 | 13.184 | 298.15 | 1.135 | 7.829 | -2.334 |
W.W.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 43 | 2,929 | 2,892 | -125.40099 | 5.745 | 298.15 | 1.328 | 11.501 | -3.429 |
W.C.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 36 | 4,874 | 3,623 | -109.10626 | 20.175 | 298.15 | 1.858 | 12.605 | -3.758 |
F.G.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 31 | 687 | 205 | -94.94983 | 48.967 | 298.15 | 0.494 | 9.018 | -2.689 |
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