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.C.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 69 | 37 | 1,426 | 1,019 | -113.07992 | 22.183 | 298.15 | 0.78 | 9.159 | -2.731 |
K.K.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 31 | 5,481 | 4,965 | -99.56924 | 3.116 | 298.15 | 1.475 | 13.213 | -3.939 |
K.G.T.K | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 29 | 1,143 | 842 | -93.88108 | 16.594 | 298.15 | 0.889 | 10.909 | -3.253 |
Y.S.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 60 | 34 | 309 | 191 | -104.37919 | 15.595 | 298.15 | 0.632 | 7.187 | -2.143 |
K.D.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 62 | 30 | 84 | 59 | -96.96131 | 39.15 | 298.15 | 0.344 | 5.769 | -1.72 |
K.V.D.K | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 71 | 33 | 518 | 249 | -106.46095 | 18.998 | 298.15 | 0.304 | 10.061 | -3 |
H.K.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 31 | 885 | 574 | -96.54084 | 33.203 | 298.15 | 0.566 | 9.013 | -2.687 |
Y.K.K.S | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 74 | 36 | 1,342 | 1,178 | -112.8443 | 15.38 | 298.15 | 1.067 | 9.474 | -2.825 |
K.T.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 32 | 2,286 | 1,408 | -104.28123 | 49.999 | 298.15 | 0.82 | 9.856 | -2.939 |
K.D.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 68 | 34 | 1,124 | 161 | -110.439 | 45.134 | 298.15 | 0.342 | 9.848 | -2.936 |
W.A.H.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 41 | 1,117 | 767 | -118.88186 | 8.088 | 298.15 | 1.025 | 11.182 | -3.334 |
Y.S.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 66 | 35 | 985 | 549 | -110.23287 | 26.441 | 298.15 | 0.622 | 8.289 | -2.471 |
Y.K.D.Y | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 76 | 41 | 1,757 | 1,003 | -125.13371 | 7.739 | 298.15 | 0.946 | 12.121 | -3.614 |
Y.F.V.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 40 | 1,631 | 720 | -117.47359 | 13.024 | 298.15 | 0.676 | 12.054 | -3.594 |
H.K.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 30 | 2,564 | 1,677 | -93.37354 | 27.595 | 298.15 | 1.198 | 10.936 | -3.261 |
W.K.D.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 74 | 40 | 920 | 703 | -123.30062 | 15.066 | 298.15 | 0.867 | 9.833 | -2.932 |
Y.T.K.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 69 | 36 | 1,560 | 612 | -113.40492 | 65.474 | 298.15 | 0.625 | 8.316 | -2.479 |
Y.H.K.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 37 | 556 | 406 | -113.23778 | 33.653 | 298.15 | 0.828 | 7.121 | -2.123 |
K.E.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 74 | 36 | 235 | 195 | -116.76341 | 33.143 | 298.15 | 0.649 | 6.547 | -1.952 |
K.A.E.K | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 68 | 32 | 229 | 130 | -103.2982 | 21.288 | 298.15 | 0.629 | 7.364 | -2.196 |
F.K.K.C | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 35 | 1,052 | 732 | -107.95739 | 26.477 | 298.15 | 0.735 | 8.296 | -2.473 |
K.K.S.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 60 | 28 | 873 | 810 | -90.71249 | 19.993 | 298.15 | 1.172 | 8.503 | -2.535 |
K.C.V.K | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 31 | 1,311 | 542 | -99.40355 | 36.135 | 298.15 | 0.476 | 9.567 | -2.852 |
F.T.K.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 76 | 36 | 8,333 | 6,835 | -111.93704 | 8.436 | 298.15 | 1.593 | 14.114 | -4.208 |
K.D.A.D | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 57 | 30 | 881 | 271 | -97.49753 | 17.017 | 298.15 | 0.851 | 9.93 | -2.961 |
Y.S.Y.H | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 70 | 40 | 623 | 418 | -119.28018 | 14.336 | 298.15 | 0.779 | 8.653 | -2.58 |
H.K.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 30 | 1,130 | 855 | -94.27075 | 35.904 | 298.15 | 1.392 | 9.452 | -2.818 |
Y.K.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 10,515 | 8,499 | -108.78003 | 3.982 | 298.15 | 1.734 | 15.409 | -4.594 |
Y.K.K.D | NCCCC[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 | 76 | 38 | 386 | 270 | -119.09417 | 19.189 | 298.15 | 0.761 | 8.584 | -2.559 |
K.A.T.K | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 6,954 | 4,864 | -97.04824 | 2.913 | 298.15 | 1.156 | 14.764 | -4.402 |
K.S.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 30 | 358 | 332 | -97.1279 | 9.912 | 298.15 | 0.782 | 7.212 | -2.15 |
W.K.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 87 | 41 | 991 | 896 | -125.37243 | 4.289 | 298.15 | 1.376 | 10.869 | -3.241 |
Y.E.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 71 | 38 | 332 | 182 | -119.63267 | 23.445 | 298.15 | 0.447 | 7.94 | -2.367 |
Y.F.A.H | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 38 | 1,321 | 658 | -111.13869 | 10.246 | 298.15 | 0.712 | 11.485 | -3.424 |
W.K.H.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 83 | 45 | 1,410 | 1,142 | -131.80751 | 31.688 | 298.15 | 0.876 | 7.972 | -2.377 |
K.E.D.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 61 | 32 | 955 | 716 | -103.91147 | 16.892 | 298.15 | 0.994 | 9.619 | -2.868 |
W.A.K.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 76 | 37 | 4,376 | 3,223 | -112.4463 | 4.333 | 298.15 | 1.026 | 12.871 | -3.837 |
H.K.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 32 | 1,083 | 733 | -101.50491 | 69.515 | 298.15 | 0.842 | 7.103 | -2.118 |
W.E.K.K | NCCCC[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 | 82 | 41 | 204 | 155 | -125.93032 | 42.63 | 298.15 | 0.925 | 6.166 | -1.838 |
F.K.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 36 | 11,806 | 9,492 | -111.03702 | 3.462 | 298.15 | 1.657 | 15.431 | -4.601 |
K.G.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 65 | 31 | 2,108 | 1,432 | -100.12672 | 11.3 | 298.15 | 0.932 | 10.653 | -3.176 |
W.K.D.W | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 82 | 45 | 1,376 | 914 | -132.46647 | 32.3 | 298.15 | 1.179 | 9.755 | -2.908 |
K.C.D.K | NCCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 66 | 32 | 422 | 358 | -103.37347 | 22.369 | 298.15 | 0.731 | 7.609 | -2.269 |
K.E.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 65 | 31 | 678 | 658 | -100.12174 | 12.851 | 298.15 | 1.06 | 7.631 | -2.275 |
Y.K.D.G | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 62 | 33 | 741 | 374 | -102.99744 | 17.976 | 298.15 | 0.835 | 10.072 | -3.003 |
K.D.V.K | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 33 | 929 | 473 | -106.4632 | 47.725 | 298.15 | 0.443 | 9.775 | -2.914 |
F.K.D.K | NCCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 37 | 499 | 398 | -115.01424 | 59.393 | 298.15 | 0.387 | 5.891 | -1.756 |
W.S.H.Y | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 73 | 42 | 1,202 | 1,057 | -122.94486 | 8.156 | 298.15 | 1.245 | 10.523 | -3.137 |
Y.C.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 35 | 1,067 | 700 | -106.72985 | 7.447 | 298.15 | 1.065 | 10.914 | -3.254 |
K.D.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 55 | 28 | 647 | 236 | -90.44858 | 34.419 | 298.15 | 0.618 | 9.126 | -2.721 |
H.K.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 35 | 1,075 | 561 | -110.36352 | 9.212 | 298.15 | 1.108 | 10.634 | -3.17 |
W.H.Y.T | 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]c3ccccc23)NC1=O | 4 | 76 | 43 | 1,508 | 1,046 | -126.1149 | 10.664 | 298.15 | 0.98 | 11.289 | -3.366 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 1,672 | 625 | -113.40251 | 14.052 | 298.15 | 0.661 | 10.691 | -3.187 |
Y.C.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 36 | 862 | 413 | -109.00021 | 23.192 | 298.15 | 0.563 | 9.554 | -2.848 |
W.V.H.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 78 | 43 | 2,349 | 1,420 | -125.21615 | 4.823 | 298.15 | 0.972 | 12.478 | -3.72 |
K.D.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 69 | 32 | 2,205 | 503 | -103.0383 | 44.759 | 298.15 | 0.551 | 12.194 | -3.636 |
K.S.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 31 | 3,466 | 2,924 | -101.11154 | 13.942 | 298.15 | 1.051 | 10.631 | -3.17 |
Y.L.A.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 67 | 35 | 2,213 | 909 | -105.75198 | 13.379 | 298.15 | 0.868 | 12.644 | -3.77 |
Y.H.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 79 | 45 | 1,364 | 717 | -130.10513 | 14.906 | 298.15 | 0.872 | 10.265 | -3.06 |
Y.A.K.K | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 35 | 3,124 | 2,217 | -108.78145 | 9.14 | 298.15 | 1.133 | 12.104 | -3.609 |
K.D.G.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 29 | 32 | 16 | -94.3365 | 86.248 | 298.15 | 0.18 | 4.095 | -1.221 |
K.K.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 77 | 35 | 4,931 | 2,527 | -112.78723 | 6.422 | 298.15 | 0.991 | 14.278 | -4.257 |
H.K.G.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 56 | 29 | 288 | 267 | -91.10429 | 42.106 | 298.15 | 0.85 | 5.946 | -1.773 |
W.H.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 43 | 707 | 633 | -126.15081 | 24.354 | 298.15 | 0.92 | 7.267 | -2.167 |
Y.K.K.F | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 83 | 41 | 4,707 | 4,150 | -123.66901 | 11.608 | 298.15 | 1.84 | 12.626 | -3.764 |
W.K.D.G | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 65 | 35 | 1,357 | 881 | -106.66266 | 16.32 | 298.15 | 0.945 | 10.329 | -3.08 |
W.A.K.D | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 68 | 36 | 711 | 380 | -109.83415 | 25.213 | 298.15 | 0.59 | 9.956 | -2.968 |
H.K.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 32 | 788 | 701 | -99.96228 | 13.064 | 298.15 | 1.561 | 9.276 | -2.766 |
K.L.D.K | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 74 | 34 | 586 | 279 | -109.62733 | 25.567 | 298.15 | 0.557 | 10.318 | -3.076 |
W.E.H.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 78 | 45 | 179 | 133 | -132.35095 | 15.367 | 298.15 | 0.687 | 7.4 | -2.206 |
F.K.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 34 | 3,467 | 2,612 | -104.70237 | 12.711 | 298.15 | 1.309 | 12.843 | -3.829 |
K.D.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC1=O | 4 | 63 | 30 | 1,379 | 297 | -96.70382 | 24.803 | 298.15 | 0.402 | 11.624 | -3.466 |
K.D.A.T | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 991 | 215 | -94.4369 | 45.001 | 298.15 | 0.525 | 9.74 | -2.904 |
W.H.K.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 39 | 2,335 | 2,222 | -116.89906 | 5.866 | 298.15 | 1.205 | 11.046 | -3.293 |
Y.D.K.K | NCCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 76 | 38 | 479 | 340 | -119.09534 | 37.13 | 298.15 | 0.489 | 7.473 | -2.228 |
Y.C.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 66 | 35 | 1,647 | 933 | -109.41453 | 24.364 | 298.15 | 1.109 | 10.083 | -3.006 |
Y.S.K.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 36 | 5,653 | 5,433 | -112.84401 | 3.106 | 298.15 | 1.777 | 12.855 | -3.833 |
K.D.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 33 | 520 | 308 | -107.3632 | 45.169 | 298.15 | 0.632 | 8.062 | -2.404 |
Y.T.K.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](CCCCN)NC1=O | 4 | 73 | 38 | 1,365 | 1,114 | -116.40641 | 17.376 | 298.15 | 0.927 | 9.336 | -2.784 |
Y.L.E.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 73 | 39 | 753 | 323 | -119.22037 | 8.641 | 298.15 | 0.434 | 11.254 | -3.355 |
K.T.V.K | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 32 | 4,920 | 3,115 | -103.38361 | 26.597 | 298.15 | 1.051 | 13.038 | -3.887 |
W.H.Y.L | 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]c3ccccc23)NC1=O | 4 | 81 | 44 | 1,702 | 1,186 | -128.38209 | 12.029 | 298.15 | 0.902 | 11.593 | -3.456 |
Y.L.K.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 74 | 37 | 3,106 | 1,289 | -115.66885 | 16.886 | 298.15 | 0.734 | 12.463 | -3.716 |
Y.A.H.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 39 | 635 | 246 | -115.21847 | 13.822 | 298.15 | 0.855 | 9.993 | -2.979 |
K.E.K.E | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 74 | 36 | 150 | 94 | -116.76436 | 48.963 | 298.15 | 0.433 | 6.429 | -1.917 |
K.D.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 33 | 2,921 | 905 | -106.20402 | 29.634 | 298.15 | 0.511 | 12.648 | -3.771 |
K.L.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 80 | 34 | 1,759 | 797 | -108.82195 | 34.118 | 298.15 | 0.316 | 12.087 | -3.604 |
W.S.K.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 38 | 1,527 | 1,461 | -116.51036 | 5.762 | 298.15 | 1.088 | 10.691 | -3.188 |
K.L.K.E | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 35 | 3,509 | 1,905 | -112.78728 | 5.529 | 298.15 | 0.889 | 13.811 | -4.118 |
F.S.K.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 35 | 2,288 | 2,075 | -108.76551 | 6.914 | 298.15 | 1.227 | 11.603 | -3.459 |
W.K.K.Y | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 87 | 44 | 2,117 | 1,808 | -131.41214 | 25.851 | 298.15 | 1.092 | 9.075 | -2.706 |
K.K.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 33 | 1,207 | 1,010 | -105.98727 | 10.232 | 298.15 | 1.21 | 9.961 | -2.97 |
K.K.V.K | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 79 | 34 | 1,545 | 677 | -109.0738 | 13.089 | 298.15 | 0.85 | 11.982 | -3.573 |
K.D.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 54 | 27 | 425 | 67 | -87.20381 | 68.953 | 298.15 | 0.39 | 9.165 | -2.732 |
K.K.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 34 | 10,191 | 9,368 | -109.96812 | 6.851 | 298.15 | 1.906 | 14.466 | -4.313 |
H.K.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 28 | 1,689 | 1,185 | -87.03903 | 13.629 | 298.15 | 1.208 | 10.763 | -3.209 |
W.T.H.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 43 | 1,057 | 751 | -126.11631 | 13.74 | 298.15 | 0.979 | 10.782 | -3.215 |
W.K.K.S | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 77 | 38 | 1,033 | 956 | -116.50978 | 29.569 | 298.15 | 0.97 | 8.419 | -2.51 |
K.D.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 67 | 32 | 2,097 | 611 | -103.93728 | 36.658 | 298.15 | 0.482 | 11.522 | -3.435 |
H.K.G.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)CNC1=O | 4 | 52 | 27 | 76 | 76 | -83.87117 | 67.757 | 298.15 | 0.448 | 2.274 | -0.678 |
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