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.C.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 55 | 28 | 432 | 104 | -90.45033 | 73.509 | 298.15 | 0.272 | 7.265 | -2.166 |
Y.G.K.C | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 31 | 512 | 290 | -95.94148 | 20.364 | 298.15 | 0.916 | 8.987 | -2.679 |
W.E.K.G | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 68 | 36 | 241 | 238 | -109.82942 | 13.55 | 298.15 | 0.923 | 7.066 | -2.107 |
K.E.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 72 | 35 | 741 | 272 | -113.33988 | 43.274 | 298.15 | 0.374 | 9.735 | -2.903 |
F.K.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 2,399 | 1,619 | -102.2618 | 19.035 | 298.15 | 1.652 | 12.028 | -3.586 |
K.G.S.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 55 | 28 | 266 | 170 | -91.26414 | 33.386 | 298.15 | 0.534 | 6.143 | -1.831 |
K.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 29 | 5,370 | 3,331 | -92.72787 | 20.587 | 298.15 | 0.901 | 14.508 | -4.326 |
K.C.C.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 689 | 670 | -87.44542 | 3.822 | 298.15 | 0.674 | 8.745 | -2.607 |
K.E.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 30 | 861 | 279 | -96.70019 | 12.273 | 298.15 | 0.757 | 11.07 | -3.301 |
F.K.G.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 4 | 55 | 28 | 125 | 75 | -85.44479 | 65.902 | 298.15 | 0.379 | 4.852 | -1.447 |
W.G.K.E | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 68 | 36 | 873 | 675 | -109.83133 | 16.93 | 298.15 | 0.735 | 9.548 | -2.847 |
W.T.K.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](CCCCN)NC1=O | 4 | 75 | 39 | 494 | 311 | -120.23094 | 15.018 | 298.15 | 1.134 | 9.749 | -2.907 |
K.E.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC1=O | 4 | 66 | 31 | 1,202 | 251 | -99.87378 | 42.969 | 298.15 | 0.324 | 10.928 | -3.258 |
K.C.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 27 | 3,250 | 2,278 | -86.47295 | 8.178 | 298.15 | 1.462 | 13.069 | -3.897 |
H.K.V.E | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 35 | 2,249 | 751 | -110.0099 | 9.239 | 298.15 | 0.879 | 12.44 | -3.709 |
F.K.E.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 33 | 169 | 118 | -102.08708 | 20.545 | 298.15 | 0.729 | 6.964 | -2.076 |
K.G.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 49 | 24 | 1,048 | 586 | -77.79073 | 8.161 | 298.15 | 0.997 | 11.074 | -3.302 |
W.K.G.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC1=O | 4 | 68 | 36 | 742 | 462 | -109.83549 | 14.335 | 298.15 | 0.778 | 10.025 | -2.989 |
K.T.K.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 31 | 8,760 | 7,688 | -100.2939 | 8.651 | 298.15 | 1.636 | 13.098 | -3.905 |
Y.K.C.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 69 | 36 | 1,755 | 1,040 | -112.58268 | 16.348 | 298.15 | 0.857 | 10.6 | -3.16 |
K.C.G.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 78 | 36 | -87.28414 | 73.611 | 298.15 | 0.188 | 4.437 | -1.323 |
F.L.K.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 32 | 3,552 | 2,448 | -98.11464 | 6.445 | 298.15 | 0.988 | 13.853 | -4.13 |
K.C.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 57 | 28 | 1,813 | 1,416 | -91.43457 | 21.053 | 298.15 | 1.195 | 9.854 | -2.938 |
K.G.T.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 27 | 2,332 | 1,376 | -88.19242 | 12.558 | 298.15 | 0.936 | 12.354 | -3.683 |
K.G.E.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC1=O | 4 | 60 | 31 | 620 | 289 | -100.66899 | 46.567 | 298.15 | 0.856 | 7.948 | -2.37 |
Y.K.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 32 | 2,069 | 1,477 | -99.92379 | 10.222 | 298.15 | 1.332 | 12.553 | -3.743 |
Y.K.C.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 33 | 890 | 681 | -102.34809 | 8.063 | 298.15 | 1.078 | 9.99 | -2.979 |
W.V.K.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 36 | 3,403 | 2,541 | -109.1054 | 12.868 | 298.15 | 1.376 | 12.55 | -3.742 |
K.C.A.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 26 | 399 | 230 | -84.20359 | 20.803 | 298.15 | 0.524 | 7.056 | -2.104 |
K.C.D.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 32 | 554 | 434 | -103.91064 | 33.018 | 298.15 | 0.944 | 7.547 | -2.25 |
Y.K.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 34 | 823 | 392 | -105.44489 | 33.196 | 298.15 | 0.764 | 9.989 | -2.978 |
H.K.A.C | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 30 | 231 | 108 | -93.45473 | 69.946 | 298.15 | 0.492 | 5.552 | -1.655 |
K.G.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 60 | 29 | 555 | 93 | -93.53972 | 65.73 | 298.15 | 0.444 | 9.076 | -2.706 |
K.C.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 56 | 27 | 2,367 | 1,112 | -87.37457 | 25.236 | 298.15 | 1.498 | 12.111 | -3.611 |
W.K.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 38 | 593 | 519 | -115.70085 | 26.791 | 298.15 | 0.868 | 6.903 | -2.058 |
K.E.C.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 64 | 33 | 543 | 392 | -107.08199 | 33.983 | 298.15 | 0.65 | 7.882 | -2.35 |
F.S.K.C | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 32 | 2,061 | 1,684 | -99.09047 | 13.031 | 298.15 | 1.855 | 11.641 | -3.471 |
W.W.K.E | [NH3+]CCCC[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 | 85 | 46 | 631 | 446 | -135.63515 | 28.804 | 298.15 | 0.851 | 8.881 | -2.648 |
W.K.G.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 73 | 39 | 2,221 | 1,984 | -115.32383 | 22.586 | 298.15 | 1.666 | 10.694 | -3.188 |
K.E.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC1=O | 4 | 58 | 29 | 648 | 257 | -94.43403 | 37.487 | 298.15 | 0.392 | 9.003 | -2.684 |
K.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 54 | 25 | 1,936 | 1,091 | -80.06292 | 29.495 | 298.15 | 0.851 | 9.639 | -2.874 |
H.K.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 31 | 2,321 | 1,352 | -96.54109 | 20.782 | 298.15 | 0.857 | 11.372 | -3.391 |
K.G.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 57 | 28 | 858 | 181 | -90.36886 | 58.25 | 298.15 | 0.612 | 9.947 | -2.966 |
F.K.C.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 428 | 173 | -105.33778 | 53.928 | 298.15 | 0.564 | 8.051 | -2.4 |
Y.A.K.E | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 68 | 35 | 1,344 | 485 | -109.33847 | 25.295 | 298.15 | 0.615 | 10.64 | -3.172 |
F.K.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 31 | 1,083 | 481 | -94.95033 | 54.022 | 298.15 | 0.528 | 9.131 | -2.722 |
F.C.K.C | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 32 | 833 | 589 | -98.28007 | 16.618 | 298.15 | 0.942 | 8.903 | -2.654 |
Y.A.K.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 32 | 4,014 | 2,568 | -99.10469 | 4.701 | 298.15 | 1.412 | 13.56 | -4.043 |
K.E.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 34 | 2,281 | 668 | -109.37396 | 54.902 | 298.15 | 0.318 | 12.411 | -3.7 |
F.A.K.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 31 | 462 | 180 | -95.03308 | 22.309 | 298.15 | 0.72 | 9.255 | -2.76 |
F.E.K.G | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 64 | 33 | 137 | 99 | -102.08705 | 24.285 | 298.15 | 0.488 | 5.824 | -1.736 |
K.C.D.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 320 | 167 | -94.51251 | 54.898 | 298.15 | 0.4 | 6.091 | -1.816 |
K.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 27 | 3,203 | 1,398 | -86.4754 | 41.02 | 298.15 | 1.336 | 12.2 | -3.637 |
Y.F.K.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 69 | 36 | 507 | 358 | -107.58116 | 23.078 | 298.15 | 0.728 | 8.106 | -2.417 |
K.G.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 53 | 26 | 286 | 148 | -85.02237 | 37.966 | 298.15 | 0.686 | 7.421 | -2.213 |
K.C.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 31 | 1,133 | 320 | -99.9519 | 68.569 | 298.15 | 0.395 | 9.844 | -2.935 |
Y.T.K.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 34 | 2,109 | 1,642 | -106.33891 | 21.629 | 298.15 | 1.451 | 11.733 | -3.498 |
Y.K.G.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 4 | 56 | 29 | 1,820 | 1,479 | -89.52098 | 3.356 | 298.15 | 1.143 | 12.759 | -3.804 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 39 | 1,227 | 633 | -120.23873 | 62.118 | 298.15 | 0.554 | 8.429 | -2.513 |
K.E.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 33 | 1,904 | 665 | -107.10646 | 34.68 | 298.15 | 0.389 | 11.435 | -3.409 |
K.G.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 52 | 25 | 2,287 | 1,241 | -80.95904 | 9.237 | 298.15 | 0.896 | 12.31 | -3.67 |
Y.H.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 974 | 559 | -109.17594 | 42.226 | 298.15 | 0.666 | 8.308 | -2.477 |
K.E.E.G | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 60 | 31 | 390 | 143 | -100.66848 | 60.383 | 298.15 | 0.439 | 6.034 | -1.799 |
Y.K.E.V | CC(C)[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 | 74 | 37 | 1,235 | 422 | -115.67308 | 32.135 | 298.15 | 0.343 | 11.366 | -3.389 |
K.C.S.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 428 | 412 | -88.26906 | 22.382 | 298.15 | 0.937 | 7.491 | -2.233 |
W.K.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 651 | 305 | -113.00402 | 34.878 | 298.15 | 0.584 | 9.792 | -2.919 |
K.E.A.G | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC1=O | 4 | 54 | 27 | 550 | 170 | -87.20193 | 60.538 | 298.15 | 0.427 | 8.17 | -2.436 |
Y.L.K.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 38 | 1,683 | 660 | -118.83213 | 11.991 | 298.15 | 0.707 | 12.897 | -3.845 |
F.K.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 864 | 563 | -101.53972 | 39.376 | 298.15 | 0.659 | 6.814 | -2.032 |
W.D.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 74 | 40 | 589 | 498 | -123.29784 | 28.911 | 298.15 | 1.112 | 8.941 | -2.666 |
F.L.K.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 34 | 4,930 | 3,589 | -104.52774 | 5.517 | 298.15 | 1.327 | 13.398 | -3.995 |
K.E.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 33 | 666 | 285 | -107.90236 | 65.545 | 298.15 | 0.492 | 8.231 | -2.454 |
K.E.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 66 | 33 | 935 | 302 | -107.00198 | 64.567 | 298.15 | 0.515 | 9.539 | -2.844 |
K.E.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 60 | 31 | 597 | 226 | -100.6678 | 59.268 | 298.15 | 0.585 | 8.241 | -2.457 |
K.E.L.D | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 69 | 34 | 1,449 | 471 | -110.16928 | 40.186 | 298.15 | 0.355 | 10.926 | -3.258 |
W.E.K.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 38 | 671 | 448 | -116.24877 | 29.7 | 298.15 | 0.758 | 8.511 | -2.537 |
F.G.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 34 | 1,204 | 1,024 | -101.92686 | 4.322 | 298.15 | 1.208 | 11.67 | -3.479 |
K.G.G.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 4 | 46 | 23 | 69 | 69 | -74.62113 | 62.257 | 298.15 | 0.511 | 2.654 | -0.791 |
W.G.K.C | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 33 | 305 | 277 | -99.60816 | 26.715 | 298.15 | 0.902 | 7.017 | -2.092 |
K.S.K.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 30 | 483 | 401 | -97.94455 | 40.186 | 298.15 | 0.772 | 5.776 | -1.722 |
K.E.V.V | CC(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 | 69 | 32 | 1,033 | 97 | -103.03646 | 59.733 | 298.15 | 0.4 | 10.801 | -3.22 |
Y.K.G.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC1=O | 4 | 65 | 34 | 754 | 360 | -106.17002 | 12.151 | 298.15 | 0.638 | 10.191 | -3.038 |
K.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 28 | 2,502 | 1,511 | -90.53621 | 22.205 | 298.15 | 1.329 | 12.017 | -3.583 |
K.E.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 63 | 30 | 824 | 132 | -96.70782 | 58.751 | 298.15 | 0.482 | 9.996 | -2.98 |
Y.K.E.F | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 78 | 41 | 1,452 | 689 | -124.22675 | 19.327 | 298.15 | 0.688 | 10.811 | -3.223 |
F.K.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 37 | 1,295 | 441 | -114.76141 | 42.282 | 298.15 | 0.488 | 11.542 | -3.441 |
K.E.C.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 30 | 601 | 581 | -97.67228 | 7.766 | 298.15 | 0.815 | 7.808 | -2.328 |
W.S.K.G | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 63 | 33 | 767 | 757 | -100.41997 | 12.23 | 298.15 | 1.535 | 9.318 | -2.778 |
K.E.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 60 | 29 | 339 | 115 | -93.53469 | 34.546 | 298.15 | 0.576 | 8.407 | -2.507 |
Y.T.K.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 72 | 37 | 852 | 423 | -116.57375 | 65.865 | 298.15 | 0.508 | 8.272 | -2.466 |
K.G.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 27 | 2,622 | 1,211 | -87.29421 | 13.697 | 298.15 | 1.153 | 12.574 | -3.749 |
K.E.C.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 32 | 1,790 | 1,240 | -103.91362 | 7.398 | 298.15 | 1.151 | 10.409 | -3.103 |
K.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 59 | 28 | 2,394 | 1,414 | -90.53794 | 28.831 | 298.15 | 1.365 | 11.176 | -3.332 |
F.S.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 36 | 1,783 | 1,626 | -109.15624 | 6.086 | 298.15 | 1.068 | 11.323 | -3.376 |
F.S.K.G | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 59 | 30 | 1,009 | 807 | -92.67944 | 23.209 | 298.15 | 1.225 | 8.386 | -2.5 |
K.G.C.C | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 50 | 25 | 2,074 | 1,992 | -80.21698 | 7.526 | 298.15 | 1.77 | 11.072 | -3.301 |
Y.S.K.G | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 60 | 31 | 1,139 | 939 | -96.75587 | 18.401 | 298.15 | 1.778 | 10.701 | -3.19 |
K.C.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 29 | 3,312 | 2,063 | -94.60599 | 20.77 | 298.15 | 1.474 | 12.193 | -3.635 |
F.F.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 77 | 40 | 880 | 374 | -120.14855 | 33.629 | 298.15 | 0.502 | 9.795 | -2.92 |
W.H.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 40 | 3,189 | 2,390 | -119.1706 | 12.775 | 298.15 | 0.92 | 12.676 | -3.779 |
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