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.K.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 85 | 40 | 8,194 | 7,206 | -121.94686 | 3.786 | 298.15 | 1.448 | 12.735 | -3.797 |
Y.K.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 82 | 38 | 6,177 | 5,314 | -118.28167 | 18.44 | 298.15 | 1.033 | 11.392 | -3.396 |
K.V.G.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC1=O | 4 | 51 | 24 | 567 | 265 | -76.89416 | 72.209 | 298.15 | 0.553 | 7.072 | -2.109 |
W.W.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 90 | 49 | 3,352 | 3,041 | -141.12368 | 4.534 | 298.15 | 1.4 | 10.839 | -3.232 |
W.C.W.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 43 | 1,493 | 1,455 | -125.40201 | 11.801 | 298.15 | 1.205 | 9.66 | -2.88 |
K.V.S.D | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 397 | 102 | -97.59903 | 79.46 | 298.15 | 0.292 | 7.906 | -2.357 |
W.C.A.K | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 34 | 1,026 | 770 | -102.77112 | 7.645 | 298.15 | 0.624 | 9.381 | -2.797 |
K.V.E.A | CC(C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 63 | 30 | 1,176 | 208 | -96.70385 | 73.687 | 298.15 | 0.434 | 9.391 | -2.8 |
W.E.G.K | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 934 | 519 | -109.8331 | 30.475 | 298.15 | 0.901 | 8.94 | -2.666 |
W.G.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 38 | 1,567 | 1,370 | -111.24636 | 9.112 | 298.15 | 0.97 | 10.187 | -3.037 |
Y.L.K.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 36 | 8,487 | 3,984 | -111.69615 | 6.673 | 298.15 | 1.634 | 15.22 | -4.538 |
W.T.L.K | CC(C)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 | 78 | 38 | 3,920 | 2,629 | -116.26142 | 23.936 | 298.15 | 0.703 | 11.81 | -3.521 |
F.A.V.K | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 32 | 3,153 | 1,210 | -98.11864 | 22.766 | 298.15 | 1.189 | 13.232 | -3.945 |
W.K.W.A | 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 | 79 | 42 | 1,959 | 1,410 | -122.15669 | 10.254 | 298.15 | 0.869 | 10.997 | -3.279 |
W.T.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 37 | 5,525 | 2,964 | -113.09454 | 10.127 | 298.15 | 1.156 | 13.926 | -4.152 |
W.V.V.K | CC(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 | 77 | 37 | 3,071 | 1,781 | -112.19641 | 33.842 | 298.15 | 0.556 | 11.485 | -3.424 |
W.G.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 33 | 1,471 | 1,384 | -100.42047 | 9.012 | 298.15 | 1.078 | 9.768 | -2.912 |
Y.K.V.F | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 39 | 5,208 | 3,138 | -117.08225 | 6.005 | 298.15 | 1.074 | 14.279 | -4.257 |
F.L.E.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 76 | 37 | 1,366 | 485 | -114.756 | 11.986 | 298.15 | 0.677 | 12.11 | -3.611 |
F.L.L.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 36 | 8,260 | 4,815 | -110.78435 | 13.834 | 298.15 | 1.483 | 14.51 | -4.326 |
W.L.S.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 75 | 37 | 2,634 | 2,129 | -113.08859 | 24.382 | 298.15 | 0.684 | 10.83 | -3.229 |
K.V.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 31 | 7,638 | 2,329 | -99.06471 | 6.805 | 298.15 | 0.94 | 15.033 | -4.482 |
W.V.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 37 | 3,506 | 1,981 | -112.19568 | 39.009 | 298.15 | 0.9 | 12.308 | -3.67 |
W.A.K.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 39 | 1,849 | 1,288 | -114.41362 | 17.514 | 298.15 | 1.307 | 11.704 | -3.49 |
F.L.F.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 39 | 3,635 | 2,151 | -116.17205 | 16.05 | 298.15 | 1.119 | 12.888 | -3.843 |
H.L.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 30 | 1,873 | 678 | -93.11831 | 21.981 | 298.15 | 0.654 | 12.668 | -3.777 |
W.G.H.F | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 68 | 39 | 232 | 162 | -111.63715 | 34.05 | 298.15 | 0.86 | 6.399 | -1.908 |
W.Y.H.W | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 86 | 50 | 399 | 338 | -141.51473 | 39.246 | 298.15 | 1.117 | 6.98 | -2.081 |
W.W.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 76 | 44 | 372 | 369 | -126.61373 | 29.796 | 298.15 | 1.05 | 5.925 | -1.767 |
W.V.T.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 38 | 1,022 | 477 | -113.48543 | 24.442 | 298.15 | 0.558 | 10.176 | -3.034 |
W.Y.H.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 82 | 47 | 517 | 298 | -133.77433 | 35.866 | 298.15 | 0.516 | 6.521 | -1.944 |
W.H.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 43 | 622 | 439 | -122.54753 | 21.044 | 298.15 | 1.047 | 8.787 | -2.62 |
W.T.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 38 | 578 | 296 | -114.38492 | 33.236 | 298.15 | 0.475 | 8.144 | -2.428 |
Y.G.G.H | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CN1 | 4 | 52 | 30 | 242 | 167 | -89.91474 | 16.251 | 298.15 | 0.681 | 7.269 | -2.167 |
W.G.L.H | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 36 | 1,302 | 762 | -106.24824 | 15.118 | 298.15 | 0.892 | 11.104 | -3.311 |
H.L.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 65 | 31 | 2,681 | 797 | -96.28673 | 13.366 | 298.15 | 0.487 | 13.098 | -3.905 |
W.K.C.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 39 | 574 | 572 | -116.08645 | 28.892 | 298.15 | 1.07 | 6.052 | -1.804 |
H.L.E.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 73 | 36 | 954 | 244 | -113.19052 | 29.327 | 298.15 | 0.643 | 10.898 | -3.249 |
W.V.L.H | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 39 | 1,966 | 895 | -115.75245 | 44.447 | 298.15 | 0.74 | 11.368 | -3.389 |
H.L.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 32 | 2,330 | 996 | -100.34962 | 16.807 | 298.15 | 0.53 | 12.199 | -3.637 |
H.L.K.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 33 | 1,649 | 1,052 | -103.77108 | 32.592 | 298.15 | 0.723 | 9.411 | -2.806 |
H.K.D.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 62 | 33 | 310 | 186 | -103.76744 | 65.038 | 298.15 | 0.381 | 4.886 | -1.457 |
H.L.G.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 59 | 31 | 291 | 97 | -97.08733 | 18.169 | 298.15 | 0.389 | 9.056 | -2.7 |
H.L.S.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 1,369 | 442 | -90.84947 | 24.323 | 298.15 | 0.468 | 10.228 | -3.05 |
Y.G.K.H | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 35 | 1,244 | 996 | -106.00643 | 27.452 | 298.15 | 1.103 | 7.642 | -2.278 |
W.V.H.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 77 | 42 | 560 | 225 | -121.14249 | 65.696 | 298.15 | 0.454 | 8.096 | -2.414 |
W.H.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 39 | 1,913 | 1,051 | -115.75107 | 24.167 | 298.15 | 0.512 | 12.344 | -3.68 |
W.K.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 40 | 973 | 582 | -120.07419 | 31.494 | 298.15 | 0.722 | 8.275 | -2.467 |
H.K.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 34 | 252 | 93 | -107.75567 | 69.158 | 298.15 | 0.382 | 6.379 | -1.902 |
F.T.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,367 | 558 | -108.90788 | 15.592 | 298.15 | 0.327 | 11.848 | -3.533 |
W.A.G.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 58 | 33 | 271 | 167 | -96.7505 | 16.8 | 298.15 | 0.759 | 8.27 | -2.466 |
Y.H.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 43 | 3,508 | 3,154 | -128.13822 | 5.238 | 298.15 | 1.045 | 11.543 | -3.441 |
W.A.K.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 38 | 1,151 | 801 | -112.83771 | 17.238 | 298.15 | 0.943 | 10.209 | -3.044 |
H.L.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 31 | 2,945 | 708 | -96.28739 | 24.08 | 298.15 | 0.604 | 12.952 | -3.862 |
H.L.E.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 32 | 1,340 | 628 | -100.25065 | 31.738 | 298.15 | 0.539 | 10.481 | -3.125 |
H.L.D.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 32 | 1,174 | 783 | -100.32745 | 20.062 | 298.15 | 0.72 | 9.966 | -2.971 |
W.G.V.H | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 35 | 538 | 178 | -103.08308 | 26.453 | 298.15 | 0.638 | 9.144 | -2.726 |
W.Y.C.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 73 | 42 | 1,344 | 1,138 | -122.12816 | 11.616 | 298.15 | 1.413 | 10.391 | -3.098 |
H.L.A.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 866 | 273 | -94.02049 | 24.604 | 298.15 | 0.307 | 10.631 | -3.17 |
Y.H.K.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 41 | 1,190 | 1,048 | -122.48776 | 22.49 | 298.15 | 0.829 | 7.923 | -2.362 |
W.C.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,302 | 715 | -112.66534 | 21.761 | 298.15 | 0.756 | 9.928 | -2.96 |
W.A.Y.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 41 | 532 | 262 | -118.88488 | 19.622 | 298.15 | 0.478 | 8.397 | -2.504 |
Y.H.L.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 40 | 1,710 | 1,091 | -119.06448 | 18.517 | 298.15 | 0.784 | 10.74 | -3.202 |
H.L.T.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 29 | 858 | 237 | -90.85353 | 23.196 | 298.15 | 0.39 | 10.255 | -3.058 |
W.F.H.W | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 85 | 49 | 607 | 494 | -137.43596 | 12.792 | 298.15 | 1.097 | 9.138 | -2.724 |
W.S.F.H | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 72 | 41 | 861 | 694 | -118.86782 | 15.863 | 298.15 | 1.063 | 8.598 | -2.564 |
W.S.G.H | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 59 | 34 | 182 | 181 | -100.81538 | 30.865 | 298.15 | 0.88 | 5.286 | -1.576 |
W.D.S.H | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 38 | 386 | 385 | -114.27662 | 14.612 | 298.15 | 0.907 | 6.861 | -2.046 |
W.S.H.F | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 72 | 41 | 834 | 719 | -118.86664 | 7.137 | 298.15 | 0.892 | 9.611 | -2.865 |
F.F.H.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 77 | 43 | 1,214 | 591 | -121.94976 | 16.98 | 298.15 | 1.049 | 10.903 | -3.251 |
F.L.C.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 35 | 1,409 | 484 | -104.92202 | 30.256 | 298.15 | 0.825 | 10.641 | -3.173 |
W.H.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 70 | 37 | 774 | 230 | -109.41868 | 28.19 | 298.15 | 0.474 | 10.24 | -3.053 |
H.L.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 2,050 | 789 | -103.52112 | 27.184 | 298.15 | 0.396 | 12.405 | -3.698 |
W.T.F.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 1,180 | 739 | -122.03767 | 12.397 | 298.15 | 0.735 | 10.166 | -3.031 |
Y.E.G.H | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 61 | 35 | 670 | 524 | -106.54951 | 14.704 | 298.15 | 0.976 | 8.458 | -2.522 |
W.D.F.H | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 43 | 799 | 634 | -125.10134 | 21.682 | 298.15 | 1.322 | 8.846 | -2.638 |
W.T.A.H | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 36 | 802 | 427 | -107.15032 | 22.441 | 298.15 | 0.727 | 9.771 | -2.913 |
W.Y.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 2,605 | 1,643 | -128.3834 | 31.913 | 298.15 | 1.356 | 11.374 | -3.391 |
W.D.A.H | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 37 | 659 | 439 | -110.21382 | 32.503 | 298.15 | 1.162 | 8.312 | -2.478 |
H.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]cn2)NC1=O | 4 | 71 | 35 | 2,671 | 1,542 | -109.75068 | 38.707 | 298.15 | 0.444 | 11.664 | -3.478 |
H.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 54 | 28 | 1,063 | 509 | -86.86341 | 20.754 | 298.15 | 0.924 | 10.588 | -3.157 |
W.C.H.F | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 72 | 41 | 1,230 | 1,024 | -118.04939 | 6.868 | 298.15 | 1.182 | 10.655 | -3.177 |
Y.K.V.H | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 75 | 38 | 2,818 | 1,960 | -115.50761 | 16.995 | 298.15 | 0.788 | 10.736 | -3.201 |
Y.H.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 75 | 40 | 866 | 501 | -122.65514 | 9.725 | 298.15 | 0.844 | 11.014 | -3.284 |
Y.H.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 40 | 1,578 | 1,131 | -122.09437 | 5.329 | 298.15 | 0.882 | 11.979 | -3.571 |
H.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,479 | 461 | -97.18396 | 20.472 | 298.15 | 0.384 | 10.9 | -3.25 |
W.F.F.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 81 | 46 | 1,328 | 908 | -129.69231 | 10.702 | 298.15 | 1.092 | 10.854 | -3.236 |
W.H.L.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 73 | 40 | 1,262 | 852 | -119.71241 | 31.456 | 298.15 | 0.901 | 9.684 | -2.887 |
W.L.C.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 38 | 1,471 | 1,040 | -112.66332 | 24.088 | 298.15 | 0.763 | 9.516 | -2.837 |
H.L.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 35 | 3,520 | 1,976 | -109.20894 | 63.388 | 298.15 | 0.419 | 11.479 | -3.422 |
W.A.T.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 36 | 577 | 288 | -107.15135 | 21.642 | 298.15 | 0.547 | 9.24 | -2.755 |
Y.T.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,687 | 868 | -112.98538 | 15.473 | 298.15 | 0.497 | 12.252 | -3.653 |
W.G.Y.H | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 69 | 40 | 980 | 776 | -115.71288 | 7.614 | 298.15 | 1.195 | 10.5 | -3.13 |
W.H.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 67 | 36 | 692 | 313 | -106.2506 | 32.723 | 298.15 | 0.809 | 9.293 | -2.771 |
W.H.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 46 | 2,311 | 1,622 | -132.04722 | 17.812 | 298.15 | 1.136 | 11.6 | -3.459 |
Y.K.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 39 | 2,987 | 2,366 | -118.67272 | 10.603 | 298.15 | 0.816 | 11.765 | -3.508 |
F.H.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 35 | 1,153 | 527 | -105.73767 | 29.697 | 298.15 | 0.581 | 9.736 | -2.903 |
W.H.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 39 | 1,791 | 1,098 | -116.65021 | 20.844 | 298.15 | 0.661 | 11.723 | -3.495 |
W.Y.G.H | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 69 | 40 | 437 | 346 | -115.71612 | 18.182 | 298.15 | 1.185 | 8.737 | -2.605 |
H.L.S.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 31 | 2,483 | 706 | -97.18409 | 14.935 | 298.15 | 0.601 | 11.842 | -3.531 |
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