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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
H.A.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,580 | 666 | -90.03169 | 15.826 | 298.15 | 0.67 | 11.753 | -3.504 |
Y.T.H.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 39 | 529 | 312 | -116.79923 | 33.281 | 298.15 | 0.511 | 7.459 | -2.224 |
H.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 53 | 27 | 854 | 184 | -83.61811 | 26.351 | 298.15 | 0.617 | 11.19 | -3.336 |
H.V.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 34 | 2,950 | 1,610 | -106.04231 | 59.961 | 298.15 | 0.331 | 11.346 | -3.383 |
F.H.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 32 | 379 | 82 | -95.34131 | 56.649 | 298.15 | 0.574 | 8.432 | -2.514 |
F.V.K.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 37 | 1,993 | 1,258 | -111.42906 | 34.205 | 298.15 | 0.85 | 10.485 | -3.126 |
W.V.H.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 41 | 930 | 550 | -119.56351 | 50.517 | 298.15 | 0.754 | 8.249 | -2.46 |
W.H.V.A | CC(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 | 67 | 36 | 1,095 | 408 | -106.25105 | 29.3 | 298.15 | 0.494 | 10.487 | -3.127 |
H.V.K.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 61 | 30 | 1,108 | 728 | -93.37551 | 39.084 | 298.15 | 0.942 | 9.389 | -2.799 |
H.V.A.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 64 | 31 | 2,256 | 1,291 | -96.54211 | 40.405 | 298.15 | 0.841 | 10.57 | -3.151 |
Y.L.H.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 35 | 2,155 | 960 | -105.75148 | 13.123 | 298.15 | 0.763 | 12.438 | -3.708 |
F.T.H.A | 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 | 61 | 33 | 683 | 237 | -99.40754 | 28.19 | 298.15 | 0.37 | 9.265 | -2.762 |
F.S.A.H | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 58 | 32 | 639 | 315 | -96.23654 | 23.101 | 298.15 | 0.51 | 8.182 | -2.439 |
H.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 1,212 | 269 | -86.7869 | 14.016 | 298.15 | 0.563 | 11.64 | -3.47 |
W.H.F.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 72 | 41 | 1,003 | 859 | -118.0496 | 13.24 | 298.15 | 1.385 | 10.036 | -2.992 |
H.V.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 30 | 1,186 | 377 | -93.20096 | 31.182 | 298.15 | 0.604 | 10.285 | -3.067 |
F.H.F.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 74 | 42 | 765 | 406 | -120.37385 | 17.619 | 298.15 | 0.97 | 9.898 | -2.951 |
F.S.G.H | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 55 | 31 | 246 | 163 | -93.0704 | 17.143 | 298.15 | 0.472 | 6.462 | -1.927 |
F.H.A.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 32 | 693 | 311 | -95.42007 | 32.622 | 298.15 | 0.919 | 8.863 | -2.643 |
W.G.H.H | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 65 | 38 | 304 | 300 | -110.06147 | 11.107 | 298.15 | 0.948 | 7.544 | -2.249 |
Y.L.H.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 40 | 1,345 | 895 | -119.06306 | 11.387 | 298.15 | 0.594 | 10.879 | -3.243 |
Y.H.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,114 | 542 | -118.37331 | 31.106 | 298.15 | 1.004 | 9.809 | -2.924 |
F.H.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 35 | 1,189 | 335 | -105.74231 | 53.601 | 298.15 | 0.515 | 10.023 | -2.988 |
Y.H.V.H | CC(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 | 71 | 39 | 1,468 | 794 | -115.89819 | 25.622 | 298.15 | 0.615 | 10.506 | -3.132 |
H.V.T.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 571 | 162 | -94.9182 | 43.318 | 298.15 | 0.648 | 9.972 | -2.973 |
F.K.E.H | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 74 | 39 | 637 | 247 | -118.57507 | 36.502 | 298.15 | 0.555 | 8.434 | -2.515 |
H.H.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 63 | 33 | 1,256 | 478 | -100.09903 | 26.357 | 298.15 | 0.837 | 10.392 | -3.098 |
F.C.K.H | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 36 | 968 | 823 | -108.34367 | 33.576 | 298.15 | 0.959 | 7.56 | -2.254 |
F.S.V.H | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 816 | 295 | -102.57113 | 35.136 | 298.15 | 0.413 | 9.204 | -2.744 |
H.V.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 56 | 28 | 809 | 146 | -86.78719 | 65.938 | 298.15 | 0.314 | 10.11 | -3.014 |
F.H.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 34 | 1,197 | 507 | -101.75473 | 42.653 | 298.15 | 0.689 | 9.507 | -2.834 |
F.K.A.H | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 35 | 1,553 | 1,110 | -105.09524 | 15.562 | 298.15 | 1.106 | 10.154 | -3.028 |
Y.G.H.H | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 62 | 36 | 291 | 207 | -106.39728 | 31.278 | 298.15 | 0.79 | 6.335 | -1.889 |
H.H.K.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 62 | 33 | 745 | 697 | -100.35265 | 13.903 | 298.15 | 1.191 | 9.289 | -2.77 |
H.L.S.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 34 | 257 | 123 | -104.16446 | 22.179 | 298.15 | 0.329 | 8.458 | -2.522 |
H.V.K.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 32 | 2,739 | 1,916 | -99.78739 | 9.251 | 298.15 | 0.906 | 10.963 | -3.269 |
H.V.D.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 29 | 406 | 137 | -90.7504 | 63.637 | 298.15 | 0.721 | 7.679 | -2.289 |
H.A.S.E | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 30 | 108 | 62 | -94.81757 | 50.678 | 298.15 | 0.12 | 3.937 | -1.174 |
H.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 541 | 141 | -87.68395 | 56.679 | 298.15 | 0.419 | 8.482 | -2.529 |
H.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 31 | 1,340 | 194 | -96.29022 | 61.883 | 298.15 | 0.299 | 11.53 | -3.438 |
F.T.V.H | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 35 | 1,194 | 387 | -105.74134 | 27.636 | 298.15 | 0.48 | 11.043 | -3.293 |
F.H.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 37 | 314 | 69 | -107.06462 | 49.232 | 298.15 | 0.51 | 7.878 | -2.349 |
W.H.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 39 | 2,356 | 1,193 | -115.75091 | 6.756 | 298.15 | 0.695 | 12.607 | -3.759 |
H.V.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 60 | 30 | 728 | 208 | -94.01844 | 62.069 | 298.15 | 0.372 | 8.814 | -2.628 |
Y.H.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,184 | 361 | -102.58646 | 37.827 | 298.15 | 0.571 | 10.864 | -3.239 |
H.A.A.K | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 29 | 1,511 | 853 | -90.20768 | 25.014 | 298.15 | 1.044 | 10.617 | -3.165 |
Y.H.A.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 34 | 849 | 331 | -103.48555 | 42.774 | 298.15 | 0.879 | 9.569 | -2.853 |
Y.H.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 32 | 844 | 245 | -96.25195 | 23.081 | 298.15 | 0.627 | 10.107 | -3.014 |
Y.H.A.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 36 | 2,582 | 1,409 | -109.17592 | 13.271 | 298.15 | 1.254 | 10.4 | -3.101 |
F.A.K.H | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 35 | 2,386 | 1,632 | -105.09523 | 14.812 | 298.15 | 1.287 | 11.668 | -3.479 |
H.H.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 60 | 32 | 496 | 209 | -96.9325 | 25.206 | 298.15 | 0.493 | 8.753 | -2.61 |
F.H.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 32 | 259 | 100 | -96.23776 | 53.834 | 298.15 | 0.637 | 6.924 | -2.064 |
Y.G.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 33 | 506 | 180 | -99.41867 | 25.424 | 298.15 | 0.598 | 10.102 | -3.012 |
Y.S.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 494 | 220 | -100.31536 | 23.719 | 298.15 | 0.853 | 8.467 | -2.524 |
H.A.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 50 | 26 | 440 | 73 | -80.45234 | 50.546 | 298.15 | 0.419 | 9.308 | -2.775 |
Y.H.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 40 | 947 | 281 | -117.47624 | 28.645 | 298.15 | 0.506 | 10.027 | -2.989 |
H.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 53 | 27 | 653 | 158 | -83.62008 | 28.769 | 298.15 | 0.507 | 10.569 | -3.151 |
F.C.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 1,348 | 602 | -101.75378 | 21.706 | 298.15 | 0.757 | 10.813 | -3.224 |
Y.V.H.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 742 | 179 | -102.58604 | 36.194 | 298.15 | 0.537 | 10.636 | -3.171 |
W.L.H.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 39 | 2,010 | 977 | -115.75224 | 43.088 | 298.15 | 0.613 | 11.152 | -3.325 |
Y.H.A.E | C[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 | 64 | 36 | 1,249 | 834 | -109.71525 | 10.324 | 298.15 | 0.828 | 10.04 | -2.994 |
W.A.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 36 | 1,102 | 548 | -106.25146 | 39.604 | 298.15 | 0.795 | 10.645 | -3.174 |
H.A.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 921 | 344 | -90.84954 | 33.295 | 298.15 | 0.57 | 10.321 | -3.077 |
W.G.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 35 | 508 | 271 | -103.0842 | 27.683 | 298.15 | 0.895 | 9.917 | -2.957 |
F.D.S.H | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 35 | 428 | 340 | -106.53317 | 25.301 | 298.15 | 0.915 | 7.174 | -2.139 |
Y.H.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 35 | 1,007 | 357 | -105.83498 | 26.284 | 298.15 | 0.682 | 10.035 | -2.992 |
Y.K.H.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 41 | 1,104 | 1,046 | -122.48534 | 14.875 | 298.15 | 1.271 | 8.046 | -2.399 |
H.A.C.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 468 | 304 | -84.59412 | 31.799 | 298.15 | 0.871 | 7.38 | -2.2 |
F.S.E.H | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 36 | 123 | 95 | -109.70479 | 33.719 | 298.15 | 0.354 | 4.723 | -1.408 |
H.L.V.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 35 | 1,840 | 526 | -106.43366 | 32.578 | 298.15 | 0.799 | 10.857 | -3.237 |
H.V.K.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 67 | 34 | 646 | 202 | -106.85281 | 43.488 | 298.15 | 0.407 | 9.635 | -2.873 |
W.H.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 35 | 652 | 445 | -103.97915 | 18.656 | 298.15 | 0.818 | 8.261 | -2.463 |
F.K.K.H | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 79 | 39 | 3,175 | 2,842 | -118.01523 | 9.099 | 298.15 | 1.161 | 11.402 | -3.399 |
Y.C.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 66 | 38 | 145 | 120 | -112.81367 | 17.954 | 298.15 | 0.544 | 6.612 | -1.971 |
Y.H.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 61 | 33 | 336 | 78 | -99.41857 | 51.544 | 298.15 | 0.389 | 8.362 | -2.493 |
H.A.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 30 | 1,822 | 331 | -93.1213 | 12.147 | 298.15 | 0.464 | 12.136 | -3.618 |
H.V.S.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 51 | 27 | 280 | 89 | -84.5177 | 65.985 | 298.15 | 0.454 | 6.713 | -2.001 |
L.V.Q.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 32 | 3,967 | 1,137 | -102.14152 | 44.748 | 298.15 | 0.381 | 13.377 | -3.988 |
S.P.Mew.Y | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 40 | 1,875 | 1,119 | -118.12393 | 5.922 | 298.15 | 1.001 | 12.529 | -3.735 |
p.V.G.T | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 51 | 25 | 530 | 58 | -79.70124 | 40.512 | 298.15 | 0.416 | 9.501 | -2.833 |
Men.Mev.MeS.W | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 74 | 38 | 6,169 | 1,333 | -116.15796 | 23.644 | 298.15 | 1.021 | 14.725 | -4.39 |
V.P.Mec.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 2,877 | 1,058 | -104.67465 | 10.016 | 298.15 | 0.724 | 12.737 | -3.797 |
V.Q.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 509 | 159 | -92.52435 | 23.079 | 298.15 | 0.623 | 9.368 | -2.793 |
G.I.MeT.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 57 | 27 | 1,935 | 131 | -86.02908 | 11.415 | 298.15 | 0.381 | 12.205 | -3.639 |
MeS.MeI.Q.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 69 | 32 | 3,498 | 561 | -103.03004 | 42.142 | 298.15 | 0.446 | 12.458 | -3.714 |
Q.T.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 115 | 41 | -96.87207 | 98.214 | 298.15 | 0.059 | 4.599 | -1.371 |
W.MeQ.t.Q | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 75 | 40 | 961 | 478 | -122.66123 | 20.607 | 298.15 | 0.649 | 9.677 | -2.885 |
N.n.W.MeV | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 38 | 1,400 | 700 | -115.42929 | 42.882 | 298.15 | 0.762 | 10.705 | -3.192 |
P.V.S.Mef | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,526 | 280 | -97.74909 | 38.878 | 298.15 | 0.499 | 10.823 | -3.227 |
a.P.n.a | C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 4 | 48 | 25 | 323 | 81 | -78.96181 | 26.031 | 298.15 | 0.654 | 8.997 | -2.683 |
Y.q.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 2,715 | 1,652 | -114.93014 | 25.667 | 298.15 | 1.092 | 10.725 | -3.198 |
A.C.Mef.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,001 | 352 | -91.60786 | 22.361 | 298.15 | 0.491 | 12.751 | -3.802 |
V.C.P.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 904 | 102 | -91.71706 | 29.712 | 298.15 | 0.511 | 10.517 | -3.136 |
C.A.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 24 | 1,562 | 176 | -76.71932 | 12.943 | 298.15 | 0.624 | 13.271 | -3.957 |
L.a.P.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 4 | 66 | 32 | 1,913 | 146 | -96.85421 | 19.853 | 298.15 | 0.545 | 13.93 | -4.153 |
N.W.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 78 | 42 | 1,953 | 1,111 | -124.73073 | 32.847 | 298.15 | 0.99 | 10.908 | -3.252 |
Mef.G.A.T | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 28 | 1,250 | 220 | -86.089 | 39.796 | 298.15 | 0.476 | 11.349 | -3.384 |
V.N.T.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 845 | 243 | -91.26486 | 45.462 | 298.15 | 0.41 | 9.243 | -2.756 |
T.MeC.G.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)N(C)C1=O | 4 | 42 | 22 | 459 | 123 | -71.27872 | 41.822 | 298.15 | 0.647 | 8.268 | -2.465 |
W.G.Mef.C | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 4 | 65 | 36 | 1,093 | 501 | -104.7366 | 7.612 | 298.15 | 0.767 | 11.244 | -3.352 |
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