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.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 30 | 913 | 103 | -92.4308 | 42.57 | 298.15 | 0.374 | 12.153 | -3.623 |
Y.V.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 1,387 | 277 | -102.84302 | 31.526 | 298.15 | 0.322 | 12.073 | -3.6 |
Y.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 32 | 2,225 | 459 | -98.77574 | 21.546 | 298.15 | 0.604 | 13.458 | -4.013 |
Y.F.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 41 | 1,635 | 646 | -119.94852 | 13.684 | 298.15 | 0.592 | 11.78 | -3.512 |
F.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 34 | 3,535 | 545 | -104.19837 | 9.096 | 298.15 | 0.66 | 15.104 | -4.503 |
L.A.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 55 | 25 | 1,517 | 93 | -79.81095 | 26.681 | 298.15 | 0.293 | 13.213 | -3.939 |
W.W.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 38 | 765 | 406 | -109.23749 | 46.94 | 298.15 | 1.026 | 9.305 | -2.774 |
Y.H.C.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS | 4 | 66 | 38 | 500 | 401 | -112.81328 | 24.387 | 298.15 | 0.711 | 6.562 | -1.956 |
Y.L.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,445 | 687 | -107.32864 | 14.639 | 298.15 | 0.802 | 13.447 | -4.009 |
W.T.A.F | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 908 | 353 | -108.72703 | 15.772 | 298.15 | 0.538 | 10.978 | -3.273 |
Y.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 1,907 | 720 | -118.63966 | 11.959 | 298.15 | 0.785 | 12.989 | -3.873 |
F.V.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 960 | 130 | -98.7658 | 58.521 | 298.15 | 0.248 | 11.607 | -3.461 |
W.Y.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 45 | 1,409 | 749 | -131.7694 | 13.586 | 298.15 | 1.021 | 11.959 | -3.565 |
W.A.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 35 | 857 | 392 | -101.49266 | 31.125 | 298.15 | 0.609 | 9.987 | -2.978 |
Y.V.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,104 | 191 | -95.60941 | 33.54 | 298.15 | 0.211 | 11.734 | -3.499 |
H.C.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 34 | 111 | 108 | -107.46576 | 15.34 | 298.15 | 0.488 | 5.362 | -1.599 |
Y.V.F.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,046 | 249 | -104.1623 | 41.325 | 298.15 | 0.355 | 11.461 | -3.417 |
W.A.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 43 | 1,837 | 992 | -124.53533 | 5.579 | 298.15 | 1 | 12.284 | -3.663 |
W.F.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 35 | 818 | 316 | -101.49315 | 26.557 | 298.15 | 0.562 | 10.258 | -3.058 |
W.V.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 39 | 1,231 | 380 | -114.16311 | 46.419 | 298.15 | 0.448 | 11.8 | -3.518 |
W.F.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 1,190 | 381 | -107.82793 | 21.549 | 298.15 | 0.467 | 11.981 | -3.572 |
Y.T.V.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 1,710 | 412 | -115.47437 | 22.881 | 298.15 | 0.698 | 11.885 | -3.544 |
W.A.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 34 | 1,713 | 653 | -103.33964 | 29.053 | 298.15 | 0.728 | 12.312 | -3.671 |
H.C.K.S | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 31 | 324 | 310 | -97.52319 | 38.589 | 298.15 | 0.764 | 5.829 | -1.738 |
Y.F.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 37 | 1,559 | 271 | -110.49728 | 36.036 | 298.15 | 0.413 | 12.324 | -3.674 |
W.A.V.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 1,094 | 543 | -115.57207 | 65.694 | 298.15 | 0.637 | 9.109 | -2.716 |
T.A.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 426 | 36 | -77.54439 | 98.412 | 298.15 | 0.034 | 9.668 | -2.882 |
F.H.C.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]1CS | 4 | 65 | 37 | 446 | 341 | -108.73466 | 21.73 | 298.15 | 0.769 | 6.983 | -2.082 |
F.T.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 690 | 177 | -100.98408 | 45.776 | 298.15 | 0.427 | 10.099 | -3.011 |
H.H.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 36 | 1,255 | 966 | -110.75448 | 27.27 | 298.15 | 0.562 | 7.659 | -2.283 |
W.A.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 60 | 31 | 979 | 210 | -92.94004 | 32.656 | 298.15 | 0.42 | 11.692 | -3.486 |
Y.L.V.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 34 | 2,573 | 635 | -105.10991 | 26.38 | 298.15 | 0.445 | 13.199 | -3.935 |
Y.V.A.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 909 | 197 | -96.50879 | 23.072 | 298.15 | 0.249 | 11.393 | -3.397 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 2,222 | 507 | -106.00792 | 20.935 | 298.15 | 0.526 | 13.75 | -4.099 |
W.F.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 41 | 1,118 | 551 | -116.38049 | 10.514 | 298.15 | 0.72 | 11.65 | -3.474 |
W.T.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 2,011 | 978 | -122.30542 | 16.749 | 298.15 | 1.061 | 12.347 | -3.681 |
W.V.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 33 | 1,393 | 289 | -99.27555 | 48.32 | 298.15 | 0.475 | 12.061 | -3.596 |
W.T.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 2,616 | 1,050 | -112.84109 | 40.17 | 298.15 | 0.762 | 12.497 | -3.726 |
F.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 1,870 | 322 | -101.93222 | 35.085 | 298.15 | 0.42 | 12.86 | -3.834 |
W.T.L.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 1,724 | 642 | -110.57407 | 24.299 | 298.15 | 0.642 | 12.427 | -3.705 |
W.A.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 1,582 | 853 | -118.73758 | 32.312 | 298.15 | 0.729 | 10.912 | -3.253 |
Y.F.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 39 | 1,287 | 396 | -112.71548 | 13.893 | 298.15 | 0.6 | 11.776 | -3.511 |
W.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 31 | 647 | 220 | -93.8395 | 33.073 | 298.15 | 0.599 | 10.597 | -3.159 |
W.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 60 | 31 | 894 | 236 | -92.94023 | 27.678 | 298.15 | 0.461 | 11.52 | -3.435 |
W.Y.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 1,770 | 745 | -122.30668 | 38.449 | 298.15 | 0.573 | 10.569 | -3.151 |
W.V.A.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 1,105 | 294 | -100.17418 | 28.54 | 298.15 | 0.418 | 11.813 | -3.522 |
W.F.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 2,041 | 706 | -118.2274 | 15.463 | 298.15 | 0.843 | 13.075 | -3.898 |
Y.A.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 35 | 1,134 | 298 | -104.16232 | 44.213 | 298.15 | 0.361 | 11.601 | -3.459 |
F.L.F.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 35 | 1,650 | 348 | -103.25098 | 23.845 | 298.15 | 0.611 | 12.887 | -3.842 |
W.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 1,157 | 359 | -100.17404 | 30.856 | 298.15 | 0.536 | 11.133 | -3.319 |
W.L.F.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 2,123 | 978 | -118.22729 | 15.075 | 298.15 | 0.634 | 12.276 | -3.66 |
W.L.T.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 77 | 40 | 2,305 | 911 | -118.22689 | 17.029 | 298.15 | 0.686 | 13.09 | -3.903 |
W.A.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 38 | 534 | 194 | -109.23622 | 57.883 | 298.15 | 0.653 | 7.64 | -2.278 |
Y.T.L.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 2,248 | 714 | -114.56196 | 13.75 | 298.15 | 0.834 | 13.488 | -4.021 |
Y.A.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 36 | 2,387 | 790 | -107.32815 | 18.946 | 298.15 | 0.649 | 12.901 | -3.846 |
W.W.Y.A | C[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 | 79 | 45 | 1,330 | 812 | -128.20201 | 15.502 | 298.15 | 1.004 | 10.265 | -3.061 |
F.V.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 36 | 1,474 | 219 | -106.42017 | 39.343 | 298.15 | 0.437 | 12.421 | -3.703 |
H.C.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 33 | 193 | 131 | -103.76763 | 86.248 | 298.15 | 0.363 | 4.265 | -1.272 |
Y.T.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 839 | 182 | -96.50896 | 46.261 | 298.15 | 0.257 | 11.117 | -3.315 |
Y.A.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 33 | 889 | 268 | -97.82724 | 32.135 | 298.15 | 0.368 | 10.65 | -3.175 |
W.F.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 39 | 1,734 | 611 | -115.0607 | 31.162 | 298.15 | 0.653 | 12.139 | -3.619 |
W.Y.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 44 | 1,531 | 829 | -127.6912 | 9.647 | 298.15 | 0.848 | 12.058 | -3.595 |
W.V.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 1,167 | 385 | -121.9058 | 50.029 | 298.15 | 0.545 | 11.333 | -3.379 |
F.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 32 | 2,911 | 582 | -97.86389 | 20.963 | 298.15 | 0.67 | 14.026 | -4.182 |
H.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]cn2)NC1=O | 4 | 64 | 34 | 1,055 | 534 | -103.3468 | 25.044 | 298.15 | 0.563 | 9.001 | -2.684 |
Y.A.T.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 35 | 855 | 269 | -105.06117 | 17.067 | 298.15 | 0.347 | 10.717 | -3.195 |
W.F.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 829 | 296 | -108.72724 | 33.217 | 298.15 | 0.741 | 10.413 | -3.105 |
Y.A.T.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 497 | 106 | -90.17395 | 34.474 | 298.15 | 0.168 | 9.794 | -2.92 |
W.Y.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 75 | 40 | 895 | 383 | -119.13852 | 58.28 | 298.15 | 0.627 | 9.79 | -2.919 |
Y.L.V.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 2,426 | 694 | -106.00847 | 14.651 | 298.15 | 0.581 | 13.32 | -3.971 |
W.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 930 | 352 | -115.06198 | 41.657 | 298.15 | 0.517 | 11.076 | -3.302 |
Y.F.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 38 | 2,309 | 729 | -114.56146 | 15.119 | 298.15 | 0.561 | 13.149 | -3.921 |
Y.L.T.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,860 | 431 | -99.67419 | 19.704 | 298.15 | 0.492 | 12.906 | -3.848 |
L.A.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 2,960 | 338 | -90.20995 | 13.906 | 298.15 | 0.539 | 14.327 | -4.272 |
W.L.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 37 | 3,112 | 1,416 | -112.83987 | 29.975 | 298.15 | 0.733 | 13.448 | -4.009 |
W.T.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 2,206 | 1,251 | -125.97082 | 35.115 | 298.15 | 0.967 | 11.457 | -3.416 |
W.T.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 40 | 1,186 | 544 | -120.03849 | 17.787 | 298.15 | 0.846 | 11.359 | -3.387 |
W.L.A.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 69 | 34 | 1,880 | 572 | -102.44105 | 13.796 | 298.15 | 0.638 | 13.073 | -3.898 |
Y.Y.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,380 | 512 | -116.79296 | 13.195 | 298.15 | 0.708 | 11.635 | -3.469 |
H.C.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 62 | 33 | 624 | 343 | -103.76457 | 38.551 | 298.15 | 0.813 | 8.177 | -2.438 |
L.V.V.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 1,695 | 166 | -93.37868 | 45.56 | 298.15 | 0.366 | 12.973 | -3.868 |
W.W.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 83 | 47 | 1,165 | 721 | -135.43619 | 31.062 | 298.15 | 0.955 | 9.071 | -2.705 |
H.C.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 34 | 440 | 296 | -106.93587 | 20.88 | 298.15 | 0.918 | 7.566 | -2.256 |
H.C.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 32 | 1,158 | 793 | -99.7885 | 38.526 | 298.15 | 0.446 | 7.964 | -2.374 |
F.L.A.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 1,347 | 253 | -95.59704 | 21.001 | 298.15 | 0.405 | 12.682 | -3.781 |
Y.F.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 41 | 1,445 | 604 | -119.94862 | 12.502 | 298.15 | 0.581 | 11.451 | -3.414 |
Y.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,083 | 226 | -96.50782 | 43.12 | 298.15 | 0.381 | 11.777 | -3.511 |
F.T.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 34 | 2,824 | 747 | -105.09756 | 21.421 | 298.15 | 0.6 | 13.822 | -4.121 |
F.F.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 40 | 1,494 | 312 | -114.97309 | 18.29 | 298.15 | 0.653 | 12.838 | -3.828 |
L.V.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 30 | 4,334 | 390 | -95.64549 | 7.898 | 298.15 | 0.415 | 15.362 | -4.58 |
Y.V.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 37 | 1,191 | 241 | -110.49742 | 49.318 | 298.15 | 0.342 | 12.29 | -3.664 |
Y.L.A.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 2,329 | 459 | -98.77542 | 13.336 | 298.15 | 0.41 | 13.755 | -4.101 |
W.V.F.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,292 | 475 | -115.06173 | 32.337 | 298.15 | 0.523 | 11.414 | -3.403 |
W.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]c3ccccc23)NC1=O | 4 | 73 | 36 | 1,091 | 445 | -109.67362 | 64.223 | 298.15 | 0.383 | 10.815 | -3.224 |
L.L.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 67 | 29 | 5,869 | 682 | -92.47642 | 7.366 | 298.15 | 0.665 | 16.114 | -4.804 |
W.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 33 | 1,283 | 335 | -100.17291 | 23.553 | 298.15 | 0.48 | 12.038 | -3.589 |
F.A.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 29 | 1,296 | 206 | -88.36384 | 15.5 | 298.15 | 0.592 | 12.804 | -3.817 |
W.T.L.W | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 1,682 | 833 | -125.9718 | 37.996 | 298.15 | 0.608 | 10.27 | -3.062 |
W.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 2,346 | 960 | -122.3045 | 7.381 | 298.15 | 0.738 | 13.388 | -3.992 |
L.L.T.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 28 | 2,842 | 299 | -90.21003 | 22.05 | 298.15 | 0.627 | 14.185 | -4.229 |
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