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.T.A.K | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 35 | 3,126 | 1,834 | -106.76129 | 21.565 | 298.15 | 0.913 | 11.2 | -3.339 |
W.W.W.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 93 | 51 | 1,606 | 1,595 | -144.78906 | 18.594 | 298.15 | 1.637 | 8.828 | -2.632 |
K.V.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 31 | 7,011 | 2,593 | -99.0647 | 8.097 | 298.15 | 0.83 | 15.097 | -4.501 |
W.K.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 44 | 3,155 | 3,001 | -131.41221 | 14.346 | 298.15 | 1.622 | 10.668 | -3.181 |
W.Y.W.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 90 | 49 | 2,566 | 2,349 | -141.12215 | 4.148 | 298.15 | 1.082 | 11.325 | -3.377 |
F.L.V.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 35 | 7,537 | 3,598 | -107.61883 | 11.208 | 298.15 | 1.348 | 14.37 | -4.284 |
W.L.K.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 84 | 42 | 7,546 | 4,886 | -123.91383 | 8.301 | 298.15 | 1.326 | 14.482 | -4.318 |
K.V.S.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 55 | 26 | 1,316 | 619 | -84.12592 | 44.672 | 298.15 | 0.997 | 8.808 | -2.626 |
K.V.A.S | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 58 | 27 | 2,826 | 1,090 | -87.2923 | 12.566 | 298.15 | 0.806 | 12.958 | -3.863 |
K.V.S.T | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 29 | 2,750 | 1,353 | -94.52437 | 10.557 | 298.15 | 0.86 | 12.722 | -3.793 |
F.L.G.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 67 | 32 | 788 | 320 | -98.11665 | 26.021 | 298.15 | 0.426 | 9.728 | -2.9 |
F.G.T.K | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 31 | 2,320 | 1,480 | -95.8478 | 18.105 | 298.15 | 1.379 | 11.573 | -3.451 |
W.A.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 35 | 3,920 | 2,575 | -105.86007 | 14.356 | 298.15 | 0.97 | 13.418 | -4.001 |
K.V.C.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 27 | 1,773 | 1,004 | -86.47392 | 17.943 | 298.15 | 0.935 | 12.686 | -3.782 |
W.T.V.K | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 37 | 2,398 | 1,479 | -113.0961 | 34.126 | 298.15 | 0.638 | 10.665 | -3.18 |
W.D.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 775 | 474 | -123.2994 | 39.849 | 298.15 | 0.73 | 7.832 | -2.335 |
W.K.W.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 90 | 46 | 2,537 | 2,170 | -135.07839 | 2.249 | 298.15 | 1.136 | 11.349 | -3.384 |
W.A.T.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 35 | 2,479 | 1,418 | -106.76037 | 26.239 | 298.15 | 1.591 | 12.351 | -3.683 |
W.L.K.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 80 | 38 | 7,252 | 4,524 | -115.36116 | 9.969 | 298.15 | 1.306 | 13.722 | -4.091 |
W.D.A.K | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 68 | 36 | 1,846 | 1,034 | -109.83007 | 23.786 | 298.15 | 0.862 | 11.483 | -3.424 |
F.F.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 37 | 3,893 | 2,939 | -109.91483 | 2.499 | 298.15 | 1.54 | 13.867 | -4.134 |
F.T.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 34 | 2,802 | 1,507 | -106.24922 | 18.437 | 298.15 | 1.239 | 12.447 | -3.711 |
K.V.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 28 | 3,890 | 890 | -89.56465 | 11.644 | 298.15 | 0.722 | 14.018 | -4.179 |
F.V.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 76 | 35 | 6,827 | 3,567 | -107.61892 | 32.774 | 298.15 | 1.039 | 13.505 | -4.027 |
F.V.D.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 70 | 35 | 1,851 | 627 | -108.42349 | 35.015 | 298.15 | 0.378 | 11.12 | -3.316 |
F.E.G.K | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 507 | 177 | -102.0912 | 66.958 | 298.15 | 0.573 | 7.472 | -2.228 |
W.Y.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 46 | 5,011 | 4,081 | -133.37924 | 4.794 | 298.15 | 1.262 | 13.012 | -3.879 |
H.H.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 38 | 70 | 47 | -117.00553 | 62.774 | 298.15 | 0.31 | 4.142 | -1.235 |
F.E.A.K | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 67 | 34 | 1,158 | 311 | -105.2586 | 57.41 | 298.15 | 0.563 | 9.934 | -2.962 |
W.F.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 2,091 | 1,275 | -124.71917 | 11.358 | 298.15 | 0.837 | 11.258 | -3.357 |
F.V.C.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 33 | 1,026 | 456 | -101.36275 | 38.344 | 298.15 | 0.536 | 9.33 | -2.782 |
W.G.L.K | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 35 | 2,967 | 2,319 | -105.85944 | 17.916 | 298.15 | 0.79 | 11.69 | -3.485 |
F.A.S.K | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 31 | 2,838 | 1,727 | -95.84507 | 10.091 | 298.15 | 1.157 | 12.299 | -3.667 |
H.D.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 36 | 203 | 128 | -113.98679 | 36.033 | 298.15 | 0.588 | 5.374 | -1.602 |
W.S.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 38 | 547 | 545 | -117.0606 | 11.286 | 298.15 | 1.012 | 7.725 | -2.303 |
F.V.V.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 34 | 4,671 | 1,723 | -104.45341 | 35.613 | 298.15 | 1.027 | 13.183 | -3.931 |
W.W.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 89 | 48 | 2,700 | 2,459 | -137.04442 | 4.966 | 298.15 | 1.108 | 11.055 | -3.296 |
W.K.F.W | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 89 | 48 | 274 | 217 | -137.0489 | 29.042 | 298.15 | 0.917 | 6.906 | -2.059 |
F.V.G.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 64 | 31 | 2,552 | 1,451 | -94.95124 | 32.102 | 298.15 | 0.931 | 11 | -3.28 |
K.V.E.C | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 64 | 31 | 1,204 | 351 | -99.95159 | 63.273 | 298.15 | 0.557 | 9.465 | -2.822 |
W.S.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 2,603 | 2,533 | -107.65075 | 11.175 | 298.15 | 1.341 | 10.225 | -3.049 |
W.S.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 36 | 4,885 | 3,093 | -109.92294 | 8.894 | 298.15 | 1.36 | 12.923 | -3.853 |
W.F.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 46 | 3,578 | 2,971 | -133.37966 | 5.502 | 298.15 | 1.215 | 12.014 | -3.582 |
K.V.G.S | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 55 | 26 | 2,135 | 1,333 | -84.12313 | 13.196 | 298.15 | 0.802 | 11.473 | -3.421 |
W.L.T.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 78 | 38 | 2,785 | 1,924 | -116.26061 | 48.606 | 298.15 | 0.86 | 10.857 | -3.237 |
W.D.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 38 | 713 | 520 | -117.059 | 28.662 | 298.15 | 0.746 | 7.165 | -2.136 |
K.L.D.E | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 69 | 34 | 1,323 | 520 | -110.16172 | 10.759 | 298.15 | 0.811 | 11.511 | -3.432 |
F.D.G.K | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 32 | 704 | 297 | -98.92016 | 35.057 | 298.15 | 0.852 | 9.7 | -2.892 |
K.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 30 | 5,664 | 2,910 | -96.79243 | 8.203 | 298.15 | 1.069 | 14.173 | -4.226 |
F.T.V.K | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 34 | 2,289 | 1,152 | -105.35248 | 27.676 | 298.15 | 0.904 | 11.892 | -3.546 |
W.F.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 41 | 3,682 | 2,463 | -120.74806 | 15.858 | 298.15 | 1.131 | 12.687 | -3.783 |
W.W.L.K | CC(C)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 | 88 | 45 | 4,006 | 3,022 | -131.65699 | 7.324 | 298.15 | 0.976 | 12.828 | -3.825 |
F.E.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 151 | 69 | -115.56134 | 59.685 | 298.15 | 0.219 | 5.889 | -1.756 |
W.L.G.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 71 | 35 | 3,102 | 2,146 | -105.8598 | 15.145 | 298.15 | 0.915 | 11.389 | -3.396 |
W.D.V.K | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 38 | 911 | 568 | -116.15949 | 39.608 | 298.15 | 0.838 | 9.223 | -2.75 |
W.K.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 41 | 3,262 | 2,371 | -121.64755 | 14.516 | 298.15 | 1.36 | 12.521 | -3.733 |
K.V.G.E | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 60 | 29 | 455 | 98 | -93.53543 | 38.455 | 298.15 | 0.582 | 8.611 | -2.567 |
Y.K.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 65 | 32 | 3,304 | 1,988 | -99.02603 | 6.407 | 298.15 | 0.759 | 13.508 | -4.028 |
Y.K.F.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 40 | 2,097 | 1,177 | -121.05215 | 12.724 | 298.15 | 0.739 | 11.811 | -3.521 |
W.E.K.F | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 43 | 1,173 | 647 | -127.88977 | 18.009 | 298.15 | 0.785 | 10.971 | -3.271 |
K.V.T.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 27 | 3,028 | 938 | -87.29656 | 45.862 | 298.15 | 0.799 | 10.176 | -3.034 |
W.G.W.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 41 | 2,471 | 2,420 | -118.98877 | 5.615 | 298.15 | 1.173 | 11.031 | -3.289 |
F.F.L.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 80 | 39 | 6,191 | 3,599 | -116.17132 | 6.111 | 298.15 | 1.307 | 14.505 | -4.325 |
K.V.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 31 | 6,148 | 2,463 | -99.96331 | 13.416 | 298.15 | 0.907 | 14.304 | -4.265 |
F.F.A.K | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 36 | 3,434 | 1,528 | -106.67116 | 11.527 | 298.15 | 1.199 | 13.4 | -3.995 |
W.A.Y.K | 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 | 76 | 40 | 3,148 | 2,297 | -118.4907 | 16.312 | 298.15 | 1.288 | 12.047 | -3.592 |
H.D.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 34 | 604 | 150 | -106.85171 | 87.607 | 298.15 | 0.167 | 8.745 | -2.607 |
H.D.K.A | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 32 | 480 | 128 | -100.51765 | 90.178 | 298.15 | 0.227 | 6.707 | -2 |
W.K.F.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 38 | 1,802 | 1,605 | -111.24582 | 11.326 | 298.15 | 1.479 | 11.466 | -3.419 |
Y.C.K.F | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 3,972 | 3,280 | -113.99208 | 2.209 | 298.15 | 1.471 | 13.881 | -4.139 |
Y.K.F.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 41 | 2,301 | 1,283 | -124.22248 | 20.269 | 298.15 | 0.664 | 11.022 | -3.286 |
F.L.T.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 35 | 6,134 | 2,973 | -108.51635 | 3.402 | 298.15 | 1.002 | 14.645 | -4.367 |
F.G.V.K | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 31 | 1,955 | 1,027 | -94.951 | 35.221 | 298.15 | 0.985 | 11.323 | -3.376 |
W.G.K.F | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 38 | 270 | 192 | -111.24848 | 21.681 | 298.15 | 0.834 | 7.205 | -2.148 |
W.Y.V.K | CC(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 | 82 | 42 | 4,932 | 3,231 | -124.82657 | 13.964 | 298.15 | 1.28 | 12.963 | -3.865 |
Y.K.F.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 36 | 2,306 | 1,625 | -107.57991 | 7.321 | 298.15 | 1.333 | 12.798 | -3.816 |
W.C.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 38 | 1,640 | 1,187 | -116.2454 | 5.599 | 298.15 | 0.693 | 10.803 | -3.221 |
F.T.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 34 | 3,886 | 1,619 | -105.35125 | 9.023 | 298.15 | 0.851 | 13.474 | -4.017 |
W.Y.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,336 | 2,197 | -121.73532 | 3.328 | 298.15 | 1.019 | 11.551 | -3.444 |
F.F.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 35 | 2,378 | 1,553 | -103.50494 | 28.228 | 298.15 | 1.089 | 10.023 | -2.988 |
F.D.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 1,627 | 459 | -108.42399 | 50.346 | 298.15 | 0.377 | 10.917 | -3.255 |
Y.H.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 527 | 197 | -119.48505 | 69.799 | 298.15 | 0.402 | 6.998 | -2.086 |
W.W.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 43 | 2,643 | 2,595 | -126.21953 | 3.956 | 298.15 | 1.296 | 10.764 | -3.209 |
K.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 54 | 25 | 1,611 | 324 | -80.06477 | 44.123 | 298.15 | 1.085 | 10.64 | -3.172 |
F.D.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 554 | 399 | -115.54848 | 10.015 | 298.15 | 0.864 | 8.843 | -2.637 |
F.D.F.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,743 | 751 | -116.97529 | 20.338 | 298.15 | 0.877 | 11.478 | -3.422 |
W.V.G.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 68 | 34 | 804 | 522 | -102.69249 | 15.791 | 298.15 | 0.321 | 9.675 | -2.885 |
F.A.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 32 | 3,909 | 1,444 | -98.11733 | 11.884 | 298.15 | 0.896 | 13.85 | -4.129 |
F.G.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 30 | 2,258 | 1,814 | -91.85991 | 5.559 | 298.15 | 1.597 | 12.472 | -3.719 |
K.V.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 32 | 9,856 | 5,749 | -102.48371 | 3.649 | 298.15 | 1.153 | 14.284 | -4.259 |
K.V.D.A | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 60 | 29 | 1,469 | 237 | -93.53451 | 21.508 | 298.15 | 0.602 | 11.213 | -3.343 |
F.E.F.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 1,747 | 764 | -120.14598 | 38.342 | 298.15 | 0.661 | 10.258 | -3.058 |
F.C.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 33 | 3,764 | 2,417 | -102.25974 | 2.736 | 298.15 | 1.028 | 14.154 | -4.22 |
W.C.K.F | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 40 | 695 | 632 | -117.65788 | 37.221 | 298.15 | 1.027 | 8.154 | -2.431 |
K.V.E.S | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 64 | 31 | 448 | 111 | -100.77119 | 64.58 | 298.15 | 0.434 | 9.08 | -2.707 |
K.V.E.T | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 67 | 32 | 719 | 120 | -103.94197 | 64.065 | 298.15 | 0.32 | 10.057 | -2.998 |
F.K.V.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 34 | 5,361 | 1,837 | -104.452 | 6.394 | 298.15 | 0.92 | 14.39 | -4.29 |
K.V.D.T | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 64 | 31 | 1,431 | 468 | -100.7685 | 34.429 | 298.15 | 0.627 | 10.84 | -3.232 |
W.F.A.K | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 39 | 930 | 570 | -114.4155 | 17.88 | 298.15 | 0.369 | 9.589 | -2.859 |
W.L.V.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 80 | 38 | 5,566 | 3,751 | -115.36182 | 38.5 | 298.15 | 0.541 | 12.531 | -3.736 |
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