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.E.H.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 38 | 175 | 100 | -117.00771 | 61.464 | 298.15 | 0.531 | 5.502 | -1.64 |
H.A.T.E | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 31 | 165 | 50 | -97.98885 | 54.389 | 298.15 | 0.044 | 5.723 | -1.706 |
W.C.H.A | 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 | 62 | 35 | 765 | 553 | -103.16239 | 19.505 | 298.15 | 1.326 | 9.875 | -2.944 |
Y.H.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 64 | 34 | 1,040 | 305 | -102.58663 | 36.163 | 298.15 | 0.525 | 10.396 | -3.1 |
H.A.S.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 45 | 25 | 109 | 47 | -78.18326 | 65.629 | 298.15 | 0.43 | 4.46 | -1.33 |
F.S.K.H | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 36 | 1,514 | 1,367 | -109.15692 | 8.052 | 298.15 | 1.171 | 10.305 | -3.073 |
F.V.C.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 34 | 1,757 | 752 | -101.75352 | 6.273 | 298.15 | 0.764 | 11.622 | -3.465 |
F.H.V.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 70 | 38 | 1,125 | 474 | -111.82031 | 24.702 | 298.15 | 0.796 | 10.825 | -3.228 |
Y.Y.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 39 | 777 | 322 | -115.21723 | 13.213 | 298.15 | 0.737 | 10.052 | -2.997 |
H.V.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 31 | 2,114 | 827 | -96.36731 | 32.979 | 298.15 | 0.677 | 10.869 | -3.241 |
H.V.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 34 | 3,278 | 1,945 | -106.04189 | 50.349 | 298.15 | 0.494 | 12.059 | -3.595 |
W.Y.H.A | 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 | 72 | 41 | 1,930 | 1,224 | -118.88163 | 11.084 | 298.15 | 1.171 | 11.83 | -3.527 |
W.H.A.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 58 | 33 | 167 | 86 | -96.75015 | 41.676 | 298.15 | 0.597 | 5.923 | -1.766 |
W.H.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 43 | 1,841 | 1,098 | -125.21575 | 11.892 | 298.15 | 0.744 | 11.295 | -3.367 |
H.V.D.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 32 | 721 | 240 | -101.15091 | 42.211 | 298.15 | 0.548 | 8.93 | -2.662 |
H.A.T.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 26 | 275 | 84 | -81.35354 | 64.237 | 298.15 | 0.473 | 6.83 | -2.036 |
H.V.G.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 54 | 28 | 622 | 144 | -87.68652 | 75.963 | 298.15 | 0.399 | 8.196 | -2.444 |
W.F.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 42 | 1,172 | 623 | -121.13994 | 41.141 | 298.15 | 0.875 | 10.322 | -3.078 |
Y.S.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]1CO | 4 | 66 | 38 | 95 | 81 | -113.63018 | 30.729 | 298.15 | 0.688 | 6.027 | -1.797 |
W.S.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 909 | 614 | -110.31393 | 29.239 | 298.15 | 0.836 | 9.608 | -2.864 |
F.H.L.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 39 | 1,493 | 841 | -114.98643 | 21.253 | 298.15 | 0.941 | 11.474 | -3.421 |
F.T.F.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 39 | 615 | 231 | -114.29753 | 31.029 | 298.15 | 0.618 | 9.332 | -2.782 |
F.C.V.H | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 1,137 | 427 | -101.75406 | 29.015 | 298.15 | 0.748 | 10.468 | -3.121 |
F.C.F.H | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 68 | 38 | 393 | 187 | -110.31172 | 40.226 | 298.15 | 0.849 | 7.407 | -2.208 |
H.V.E.K | CC(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 | 70 | 35 | 447 | 105 | -110.02414 | 41.25 | 298.15 | 0.296 | 9.371 | -2.794 |
F.D.G.H | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 57 | 33 | 252 | 186 | -99.30355 | 24.431 | 298.15 | 0.653 | 6.367 | -1.898 |
Y.K.H.A | 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 | 69 | 36 | 2,952 | 2,197 | -109.17256 | 8.009 | 298.15 | 1.195 | 11.776 | -3.511 |
F.G.K.H | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 34 | 904 | 728 | -101.92908 | 29.473 | 298.15 | 1.078 | 7.415 | -2.211 |
W.H.A.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 38 | 1,394 | 1,095 | -112.83807 | 13.069 | 298.15 | 1.014 | 9.624 | -2.87 |
F.A.E.H | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 35 | 137 | 66 | -105.6431 | 46.467 | 298.15 | 0.282 | 6.028 | -1.797 |
H.V.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 62 | 30 | 1,929 | 396 | -93.12119 | 19.917 | 298.15 | 0.638 | 12.096 | -3.607 |
F.A.G.H | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 54 | 30 | 245 | 85 | -89.00695 | 17.822 | 298.15 | 0.399 | 8.324 | -2.482 |
H.V.C.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 736 | 210 | -94.10194 | 35.908 | 298.15 | 0.643 | 10.323 | -3.078 |
H.A.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 57 | 29 | 750 | 196 | -90.85414 | 33.556 | 298.15 | 0.291 | 10.03 | -2.99 |
H.V.S.L | CC(C)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 | 63 | 31 | 1,292 | 429 | -97.18459 | 39.316 | 298.15 | 0.549 | 10.241 | -3.053 |
F.H.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 39 | 1,192 | 369 | -113.39709 | 41.408 | 298.15 | 0.758 | 10.427 | -3.109 |
W.K.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 40 | 1,699 | 1,148 | -119.17286 | 36.521 | 298.15 | 0.559 | 9.115 | -2.718 |
Y.F.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 40 | 1,399 | 611 | -117.4742 | 29.531 | 298.15 | 0.569 | 10.797 | -3.219 |
W.H.F.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 78 | 45 | 528 | 415 | -128.11894 | 30.627 | 298.15 | 1.002 | 7.084 | -2.112 |
W.H.F.S | 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]1CO | 4 | 72 | 41 | 269 | 199 | -118.8701 | 40.946 | 298.15 | 0.888 | 6.127 | -1.827 |
Y.C.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 1,080 | 647 | -99.49613 | 7.539 | 298.15 | 0.869 | 10.799 | -3.22 |
W.G.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 33 | 314 | 212 | -96.74916 | 11.073 | 298.15 | 0.709 | 8.93 | -2.663 |
F.H.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 1,730 | 457 | -101.6749 | 26.775 | 298.15 | 0.667 | 11.97 | -3.569 |
H.A.T.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 876 | 417 | -87.7641 | 14.551 | 298.15 | 0.582 | 9.91 | -2.955 |
H.V.A.T | CC(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 | 57 | 29 | 647 | 135 | -90.85497 | 59.95 | 298.15 | 0.331 | 9.636 | -2.873 |
F.T.S.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 34 | 1,166 | 648 | -103.46888 | 8.302 | 298.15 | 0.821 | 9.879 | -2.945 |
W.H.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 1,618 | 836 | -109.41638 | 18.471 | 298.15 | 0.717 | 12.148 | -3.622 |
H.A.V.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 29 | 1,184 | 157 | -89.95564 | 20.977 | 298.15 | 0.369 | 11.398 | -3.398 |
F.S.D.H | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 35 | 327 | 258 | -106.53256 | 27.662 | 298.15 | 0.842 | 6.752 | -2.013 |
F.T.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 35 | 788 | 356 | -106.64081 | 37.413 | 298.15 | 0.407 | 8.944 | -2.667 |
H.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,832 | 337 | -93.12155 | 21.105 | 298.15 | 0.628 | 12.418 | -3.702 |
F.C.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 35 | 2,174 | 1,026 | -104.92021 | 24.564 | 298.15 | 0.867 | 10.937 | -3.261 |
Y.H.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 35 | 1,053 | 508 | -106.64919 | 46.731 | 298.15 | 0.836 | 8.884 | -2.649 |
H.V.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 32 | 3,970 | 958 | -100.35378 | 5.596 | 298.15 | 0.553 | 14.198 | -4.233 |
F.C.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 34 | 1,083 | 637 | -102.65183 | 10.615 | 298.15 | 0.798 | 10.687 | -3.186 |
H.A.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 50 | 26 | 414 | 72 | -80.45455 | 40.493 | 298.15 | 0.449 | 8.928 | -2.662 |
W.H.A.T | 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 | 65 | 36 | 869 | 459 | -107.14986 | 25.643 | 298.15 | 0.881 | 10.021 | -2.988 |
H.V.T.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 33 | 152 | 36 | -104.32308 | 84.653 | 298.15 | 0.187 | 7.504 | -2.237 |
H.A.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 1,020 | 329 | -86.86624 | 26.884 | 298.15 | 0.498 | 10.503 | -3.131 |
Y.H.V.K | CC(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 | 75 | 38 | 2,824 | 2,101 | -115.50693 | 15.521 | 298.15 | 0.714 | 10.855 | -3.236 |
H.V.C.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 1,542 | 927 | -90.11092 | 17.943 | 298.15 | 0.84 | 10.595 | -3.159 |
H.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 30 | 1,753 | 296 | -93.12192 | 33.204 | 298.15 | 0.599 | 12.123 | -3.614 |
W.K.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 38 | 1,272 | 926 | -112.83803 | 28.951 | 298.15 | 0.765 | 8.222 | -2.451 |
F.H.A.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 35 | 1,955 | 1,272 | -105.09613 | 18.404 | 298.15 | 1.152 | 10.421 | -3.107 |
H.V.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 35 | 1,162 | 323 | -106.43581 | 63.448 | 298.15 | 0.401 | 10.477 | -3.124 |
Y.H.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 38 | 956 | 499 | -111.13903 | 17.329 | 298.15 | 0.858 | 10.223 | -3.048 |
F.T.D.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 64 | 36 | 656 | 363 | -109.70259 | 15.522 | 298.15 | 0.81 | 9.161 | -2.731 |
H.L.C.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 34 | 338 | 142 | -103.34872 | 23.698 | 298.15 | 0.464 | 8.78 | -2.618 |
W.H.V.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 41 | 684 | 364 | -119.56557 | 67.19 | 298.15 | 0.66 | 7.365 | -2.196 |
Y.L.H.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 37 | 2,441 | 1,013 | -112.08654 | 19.577 | 298.15 | 0.656 | 12.495 | -3.725 |
F.S.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 34 | 757 | 435 | -103.46986 | 20.08 | 298.15 | 0.565 | 8.642 | -2.576 |
F.H.A.T | 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 | 61 | 33 | 973 | 307 | -99.40775 | 44.813 | 298.15 | 0.684 | 9.628 | -2.871 |
W.V.H.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 36 | 1,133 | 503 | -106.25075 | 24.039 | 298.15 | 0.667 | 11.378 | -3.392 |
Y.H.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 42 | 817 | 607 | -124.60352 | 18.3 | 298.15 | 0.86 | 9.008 | -2.686 |
Y.H.H.Y | 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]1Cc1ccc(O)cc1 | 4 | 76 | 44 | 1,636 | 1,196 | -128.52821 | 1.708 | 298.15 | 0.997 | 11.429 | -3.408 |
W.H.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 37 | 797 | 335 | -109.49942 | 24.654 | 298.15 | 0.606 | 9.175 | -2.736 |
H.A.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 57 | 29 | 1,307 | 466 | -90.03264 | 32.399 | 298.15 | 0.72 | 10.393 | -3.099 |
H.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]cn2)NC1=O | 4 | 70 | 33 | 2,267 | 1,104 | -102.87715 | 67.541 | 298.15 | 0.462 | 10.681 | -3.184 |
W.T.H.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](Cc2c[nH]cn2)NC1=O | 4 | 72 | 41 | 308 | 192 | -120.46517 | 25.403 | 298.15 | 0.496 | 6.567 | -1.958 |
H.A.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 53 | 27 | 742 | 100 | -83.62109 | 40.854 | 298.15 | 0.296 | 10.194 | -3.039 |
H.V.K.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 31 | 1,773 | 950 | -96.54212 | 45.131 | 298.15 | 0.626 | 10.227 | -3.049 |
H.V.A.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 54 | 28 | 882 | 287 | -86.86635 | 35.974 | 298.15 | 0.526 | 9.931 | -2.961 |
F.C.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 59 | 33 | 735 | 559 | -99.48161 | 14.379 | 298.15 | 0.92 | 8.315 | -2.479 |
H.A.K.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 31 | 1,082 | 600 | -97.44266 | 60.572 | 298.15 | 0.819 | 8.484 | -2.53 |
H.A.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 58 | 29 | 1,090 | 776 | -90.20772 | 37.901 | 298.15 | 0.905 | 9.326 | -2.781 |
F.H.V.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 37 | 2,157 | 1,200 | -111.43044 | 44.302 | 298.15 | 0.719 | 9.958 | -2.969 |
Y.H.V.E | CC(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 | 70 | 38 | 1,007 | 601 | -116.04976 | 20.036 | 298.15 | 0.6 | 9.779 | -2.916 |
H.A.V.K | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 31 | 3,311 | 1,611 | -96.54267 | 21.583 | 298.15 | 1.221 | 12.379 | -3.691 |
H.V.E.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 33 | 470 | 199 | -104.31974 | 66.316 | 298.15 | 0.412 | 8.512 | -2.538 |
W.H.H.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 46 | 918 | 813 | -132.19452 | 17.683 | 298.15 | 1.384 | 9.457 | -2.82 |
F.T.L.H | CC(C)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 | 70 | 36 | 2,521 | 1,091 | -108.90726 | 13.635 | 298.15 | 0.677 | 12.273 | -3.659 |
Y.H.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 65 | 37 | 669 | 392 | -107.97057 | 19.162 | 298.15 | 0.98 | 9.321 | -2.779 |
F.D.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 37 | 1,607 | 849 | -111.96889 | 14.237 | 298.15 | 0.615 | 10.867 | -3.24 |
F.H.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 35 | 1,185 | 248 | -104.84411 | 65.2 | 298.15 | 0.454 | 10.364 | -3.09 |
H.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 31 | 2,938 | 800 | -96.2872 | 25.559 | 298.15 | 0.697 | 12.853 | -3.832 |
F.E.G.H | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 60 | 34 | 363 | 264 | -102.47216 | 22.513 | 298.15 | 0.957 | 7.546 | -2.25 |
Y.K.H.V | CC(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 | 75 | 38 | 1,909 | 1,416 | -115.50702 | 19.245 | 298.15 | 0.771 | 10.622 | -3.167 |
H.A.A.S | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 26 | 340 | 123 | -81.3491 | 46.746 | 298.15 | 0.554 | 7.733 | -2.306 |
W.H.V.V | CC(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 | 73 | 38 | 1,825 | 739 | -112.58564 | 35.716 | 298.15 | 0.462 | 11.108 | -3.312 |
Y.H.F.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 69 | 39 | 522 | 332 | -114.38605 | 18.905 | 298.15 | 0.887 | 9.035 | -2.694 |
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