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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.F.V.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 38 | 2,121 | 1,156 | -113.00563 | 27.752 | 298.15 | 0.91 | 12.212 | -3.641 |
F.C.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 837 | 687 | -98.27187 | 8.352 | 298.15 | 0.992 | 9.633 | -2.872 |
W.L.L.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 39 | 9,352 | 6,768 | -118.52731 | 36.224 | 298.15 | 0.782 | 13.183 | -3.931 |
K.V.E.D | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 66 | 33 | 796 | 187 | -107.00336 | 61.319 | 298.15 | 0.498 | 8.871 | -2.645 |
W.D.G.K | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 612 | 359 | -106.66421 | 53.89 | 298.15 | 0.809 | 7.494 | -2.234 |
W.G.A.K | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 32 | 1,507 | 1,137 | -96.35949 | 11.354 | 298.15 | 0.933 | 10.2 | -3.041 |
F.L.K.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 76 | 35 | 6,749 | 3,113 | -107.61756 | 8.236 | 298.15 | 1.009 | 14.809 | -4.415 |
K.V.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 60 | 27 | 2,738 | 1,092 | -86.39672 | 23.142 | 298.15 | 0.646 | 12.633 | -3.766 |
W.K.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 39 | 1,549 | 1,104 | -114.41374 | 18.968 | 298.15 | 1.205 | 11.204 | -3.341 |
F.C.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 35 | 1,403 | 853 | -108.50245 | 12.833 | 298.15 | 0.622 | 10.527 | -3.139 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 290 | 175 | -123.15039 | 65.99 | 298.15 | 0.407 | 5.748 | -1.714 |
W.Y.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 39 | 862 | 736 | -115.32695 | 42.167 | 298.15 | 1.311 | 7.485 | -2.232 |
Y.A.K.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 37 | 4,451 | 2,164 | -110.74826 | 3.699 | 298.15 | 1.269 | 13.995 | -4.173 |
F.C.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 2,646 | 2,260 | -99.08824 | 2.252 | 298.15 | 1.044 | 13.213 | -3.94 |
W.E.A.K | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 71 | 37 | 1,611 | 639 | -113.00049 | 24.045 | 298.15 | 0.754 | 11.1 | -3.309 |
Y.V.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 35 | 6,346 | 2,147 | -108.53062 | 10.196 | 298.15 | 1.622 | 14.736 | -4.393 |
W.C.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 37 | 5,839 | 4,913 | -112.27073 | 4.425 | 298.15 | 1.012 | 13.143 | -3.919 |
Y.K.F.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 4,298 | 3,439 | -113.99229 | 5.162 | 298.15 | 1.531 | 13.774 | -4.107 |
F.V.S.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 33 | 3,235 | 1,913 | -102.17978 | 15.745 | 298.15 | 1.275 | 12.708 | -3.789 |
K.V.D.S | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 61 | 30 | 1,321 | 552 | -97.59635 | 20.716 | 298.15 | 0.59 | 10.614 | -3.164 |
F.G.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 28 | 806 | 582 | -85.44664 | 20.695 | 298.15 | 0.668 | 7.551 | -2.251 |
F.L.C.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 34 | 7,902 | 5,629 | -104.52806 | 6.272 | 298.15 | 1.499 | 14.653 | -4.369 |
F.L.A.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 70 | 33 | 6,022 | 2,798 | -101.28435 | 11.446 | 298.15 | 1.279 | 14.335 | -4.274 |
Y.E.K.F | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 41 | 878 | 483 | -124.22026 | 13.513 | 298.15 | 0.9 | 9.748 | -2.906 |
F.C.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 37 | 4,886 | 3,515 | -109.91503 | 2.844 | 298.15 | 1.635 | 13.93 | -4.153 |
F.K.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 35 | 6,491 | 3,346 | -107.6177 | 20.384 | 298.15 | 0.996 | 14.384 | -4.289 |
W.C.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 36 | 2,728 | 2,270 | -110.00405 | 10.844 | 298.15 | 1.504 | 12.204 | -3.639 |
F.G.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 32 | 394 | 169 | -98.92137 | 32.007 | 298.15 | 0.498 | 8.297 | -2.474 |
K.V.S.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 27 | 2,684 | 1,135 | -87.29186 | 12.56 | 298.15 | 0.839 | 12.78 | -3.81 |
F.S.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 33 | 733 | 216 | -102.18123 | 48.323 | 298.15 | 0.295 | 9.037 | -2.694 |
W.D.Y.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 43 | 1,958 | 1,330 | -128.79567 | 18.283 | 298.15 | 0.762 | 10.683 | -3.185 |
F.A.E.K | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 67 | 34 | 1,050 | 358 | -105.25837 | 22.697 | 298.15 | 0.412 | 10.639 | -3.172 |
W.A.V.K | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 35 | 2,170 | 1,359 | -105.86162 | 25.759 | 298.15 | 0.512 | 10.802 | -3.221 |
W.K.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 68 | 34 | 2,715 | 2,033 | -102.69154 | 3.102 | 298.15 | 0.929 | 12.767 | -3.806 |
W.E.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 569 | 285 | -126.46906 | 21.035 | 298.15 | 0.529 | 8.425 | -2.512 |
W.E.V.K | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 77 | 39 | 1,500 | 688 | -119.33444 | 59.702 | 298.15 | 0.465 | 10.506 | -3.132 |
W.K.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 43 | 3,645 | 3,286 | -127.33535 | 7.579 | 298.15 | 1.371 | 11.903 | -3.549 |
F.T.S.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 33 | 2,090 | 1,380 | -103.07845 | 27.456 | 298.15 | 1.267 | 11.18 | -3.333 |
W.G.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 608 | 382 | -106.66418 | 18.842 | 298.15 | 0.634 | 9 | -2.683 |
F.T.D.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 68 | 35 | 2,333 | 902 | -109.32112 | 33.542 | 298.15 | 0.531 | 10.494 | -3.129 |
K.V.T.D | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 647 | 107 | -100.77027 | 77.691 | 298.15 | 0.3 | 9.571 | -2.854 |
W.V.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 80 | 38 | 6,398 | 3,772 | -115.36193 | 23.093 | 298.15 | 0.724 | 12.611 | -3.76 |
H.H.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 58 | 34 | 218 | 216 | -100.74176 | 25.697 | 298.15 | 0.852 | 5.557 | -1.657 |
W.V.E.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 77 | 39 | 1,174 | 446 | -119.33656 | 32.368 | 298.15 | 0.517 | 11.199 | -3.339 |
W.E.F.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 1,802 | 1,086 | -127.8873 | 17.234 | 298.15 | 0.921 | 11.513 | -3.432 |
W.A.A.K | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 33 | 1,991 | 1,353 | -99.52706 | 14.815 | 298.15 | 0.719 | 10.569 | -3.151 |
F.G.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 170 | 134 | -102.08808 | 32.17 | 298.15 | 0.715 | 6.831 | -2.037 |
Y.K.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 36 | 4,731 | 2,735 | -111.69486 | 18.314 | 298.15 | 0.875 | 14.108 | -4.206 |
F.F.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 37 | 577 | 372 | -110.7336 | 30.155 | 298.15 | 0.479 | 7.852 | -2.341 |
H.D.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 67 | 36 | 27 | 19 | -113.98767 | 89.031 | 298.15 | 0.212 | 3.124 | -0.931 |
F.S.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 30 | 663 | 515 | -92.67926 | 32.165 | 298.15 | 0.979 | 6.911 | -2.061 |
Y.D.K.F | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 40 | 2,634 | 1,311 | -121.05418 | 12.515 | 298.15 | 1.014 | 11.887 | -3.544 |
F.F.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,271 | 548 | -116.97593 | 21.114 | 298.15 | 0.428 | 10.37 | -3.092 |
W.T.T.K | C[C@@H](O)[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 | 73 | 37 | 2,801 | 1,903 | -113.99291 | 19.348 | 298.15 | 1.138 | 10.637 | -3.171 |
F.E.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 76 | 37 | 2,934 | 827 | -114.75887 | 54.145 | 298.15 | 0.582 | 11.776 | -3.511 |
W.A.G.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 62 | 32 | 2,170 | 1,613 | -96.35944 | 13.708 | 298.15 | 1.15 | 10.555 | -3.147 |
W.K.V.E | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 77 | 39 | 1,838 | 981 | -119.33267 | 45.545 | 298.15 | 0.54 | 11.295 | -3.368 |
H.D.E.T | C[C@@H](O)[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 | 60 | 34 | 64 | 45 | -108.28261 | 94.966 | 298.15 | 0.14 | 2.755 | -0.821 |
Y.F.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 39 | 1,182 | 594 | -117.08176 | 26.945 | 298.15 | 0.353 | 10.398 | -3.1 |
W.D.S.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 37 | 1,321 | 903 | -113.89516 | 19.492 | 298.15 | 0.825 | 9.573 | -2.854 |
F.T.C.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 33 | 3,288 | 2,091 | -102.26105 | 9.222 | 298.15 | 1.369 | 13.188 | -3.932 |
F.E.S.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 35 | 457 | 224 | -109.32468 | 32.506 | 298.15 | 0.617 | 8.432 | -2.514 |
K.V.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 66 | 29 | 6,168 | 1,986 | -92.73006 | 7.976 | 298.15 | 0.844 | 14.318 | -4.269 |
W.K.F.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 43 | 1,448 | 891 | -127.88779 | 26.819 | 298.15 | 0.877 | 10.488 | -3.127 |
Y.K.V.D | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 71 | 36 | 1,765 | 748 | -112.49902 | 21.5 | 298.15 | 0.557 | 12.138 | -3.619 |
Y.K.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 39 | 3,391 | 1,787 | -117.08338 | 21.067 | 298.15 | 1.199 | 13.05 | -3.891 |
K.V.S.E | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 31 | 476 | 140 | -100.76389 | 43.006 | 298.15 | 0.529 | 7.815 | -2.33 |
W.G.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 33 | 2,567 | 2,450 | -99.60314 | 5.462 | 298.15 | 1.214 | 11.223 | -3.346 |
K.V.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 30 | 6,979 | 3,875 | -95.97391 | 4.53 | 298.15 | 1.083 | 15.285 | -4.557 |
K.L.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 80 | 34 | 13,201 | 10,170 | -108.81472 | 0.422 | 298.15 | 1.397 | 15.547 | -4.635 |
Y.K.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 39 | 2,603 | 1,587 | -117.98211 | 7.836 | 298.15 | 1.262 | 12.845 | -3.83 |
W.K.V.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 71 | 35 | 3,269 | 1,738 | -105.86214 | 45.796 | 298.15 | 1.126 | 11.065 | -3.299 |
W.W.A.K | 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 | 79 | 42 | 2,649 | 2,118 | -122.15646 | 10.295 | 298.15 | 0.997 | 11.413 | -3.403 |
K.V.G.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 54 | 25 | 2,052 | 679 | -80.06221 | 13.403 | 298.15 | 0.749 | 12.639 | -3.768 |
W.Y.K.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 86 | 46 | 2,401 | 1,914 | -133.38061 | 19.281 | 298.15 | 1.4 | 10.709 | -3.193 |
W.D.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 373 | 318 | -124.71193 | 15.493 | 298.15 | 0.901 | 8.103 | -2.416 |
Y.A.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 33 | 4,330 | 1,603 | -102.19574 | 9.172 | 298.15 | 1.593 | 14.218 | -4.239 |
Y.K.F.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 43 | 2,494 | 1,779 | -125.63658 | 18.81 | 298.15 | 1.349 | 11.969 | -3.569 |
W.K.F.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 85 | 45 | 3,945 | 3,000 | -129.30239 | 3.12 | 298.15 | 1.696 | 12.572 | -3.748 |
F.C.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 30 | 1,077 | 878 | -91.86181 | 8.497 | 298.15 | 0.729 | 8.715 | -2.599 |
K.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 28 | 4,036 | 1,954 | -89.56215 | 17.707 | 298.15 | 0.803 | 13.898 | -4.144 |
F.D.A.K | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 33 | 1,312 | 448 | -102.08807 | 30.065 | 298.15 | 0.77 | 11.013 | -3.284 |
W.D.W.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 45 | 1,059 | 827 | -132.46138 | 18.274 | 298.15 | 0.752 | 9.457 | -2.82 |
W.K.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 42 | 3,137 | 2,037 | -123.91566 | 24.142 | 298.15 | 1.033 | 12.023 | -3.585 |
K.V.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 30 | 4,268 | 2,400 | -96.79191 | 17.273 | 298.15 | 0.846 | 13.653 | -4.071 |
K.V.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 69 | 32 | 1,675 | 243 | -103.03827 | 81.956 | 298.15 | 0.309 | 10.305 | -3.072 |
W.G.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 31 | 615 | 606 | -93.1885 | 8.049 | 298.15 | 0.788 | 7.649 | -2.28 |
W.F.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 40 | 1,848 | 1,566 | -117.65856 | 5.91 | 298.15 | 1.159 | 10.883 | -3.245 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 727 | 468 | -123.30119 | 23.725 | 298.15 | 0.935 | 9.551 | -2.848 |
F.F.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 42 | 620 | 298 | -121.56139 | 26.93 | 298.15 | 0.544 | 8.555 | -2.551 |
K.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 28 | 2,765 | 819 | -90.4632 | 10.708 | 298.15 | 0.761 | 13.38 | -3.989 |
W.V.F.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 41 | 2,613 | 1,707 | -120.74936 | 17.329 | 298.15 | 0.763 | 11.665 | -3.478 |
F.T.A.K | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 32 | 2,165 | 935 | -99.01766 | 11.944 | 298.15 | 1.144 | 12.416 | -3.702 |
W.L.C.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 75 | 37 | 5,248 | 4,500 | -112.27126 | 5.582 | 298.15 | 1.015 | 12.332 | -3.677 |
F.V.E.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 73 | 36 | 698 | 199 | -111.58929 | 20.239 | 298.15 | 0.428 | 10.345 | -3.084 |
Y.K.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 35 | 3,907 | 1,918 | -109.42764 | 4.985 | 298.15 | 0.878 | 14.404 | -4.295 |
F.F.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 439 | 236 | -120.14282 | 9.841 | 298.15 | 0.592 | 9.345 | -2.786 |
W.S.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 33 | 333 | 326 | -100.42192 | 29.519 | 298.15 | 0.925 | 5.524 | -1.647 |
Y.T.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 35 | 2,692 | 1,270 | -109.42997 | 35.842 | 298.15 | 1.134 | 12.311 | -3.671 |
W.E.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 75 | 39 | 1,080 | 542 | -120.23857 | 22.787 | 298.15 | 0.692 | 10.195 | -3.04 |
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