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.A.C.E | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 31 | 1,645 | 750 | -95.56949 | 7.053 | 298.15 | 0.882 | 11.784 | -3.514 |
E.T.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 26 | 709 | 106 | -84.67334 | 72.288 | 298.15 | 0.541 | 8.931 | -2.663 |
E.V.T.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 29 | 1,329 | 367 | -94.25137 | 53.361 | 298.15 | 0.818 | 9.368 | -2.793 |
F.S.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 33 | 782 | 396 | -103.62072 | 18.125 | 298.15 | 0.83 | 9.371 | -2.794 |
E.V.C.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 1,000 | 449 | -91.07975 | 19.08 | 298.15 | 0.811 | 9.875 | -2.944 |
E.A.T.S | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 27 | 784 | 264 | -88.73253 | 22.413 | 298.15 | 0.624 | 9.426 | -2.81 |
F.V.C.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 33 | 1,703 | 665 | -101.90529 | 20.96 | 298.15 | 0.965 | 10.704 | -3.191 |
W.E.A.Y | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 40 | 732 | 532 | -119.03479 | 45.952 | 298.15 | 0.691 | 7.416 | -2.211 |
E.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 49 | 25 | 489 | 56 | -80.60672 | 76.632 | 298.15 | 0.502 | 8.524 | -2.541 |
L.S.E.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 30 | 2,357 | 666 | -97.33638 | 35.697 | 298.15 | 0.699 | 11.21 | -3.342 |
F.F.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 38 | 992 | 473 | -114.4476 | 18.311 | 298.15 | 0.886 | 10.467 | -3.121 |
W.T.E.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 74 | 41 | 550 | 319 | -122.1904 | 27.502 | 298.15 | 0.572 | 8.04 | -2.397 |
F.T.S.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 33 | 861 | 428 | -103.61935 | 18.818 | 298.15 | 0.706 | 9.242 | -2.756 |
W.F.E.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 45 | 1,661 | 1,093 | -129.84386 | 11.505 | 298.15 | 1.285 | 11.355 | -3.385 |
F.A.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 986 | 306 | -92.32543 | 26.37 | 298.15 | 0.836 | 10.957 | -3.267 |
F.E.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 32 | 881 | 253 | -99.56042 | 42.44 | 298.15 | 0.631 | 9.556 | -2.849 |
E.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 43 | 23 | 310 | 85 | -74.27015 | 29.747 | 298.15 | 0.598 | 8.778 | -2.617 |
Y.G.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 874 | 254 | -99.57107 | 32.246 | 298.15 | 0.492 | 9.404 | -2.804 |
E.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 581 | 92 | -84.67301 | 56.98 | 298.15 | 0.561 | 9.229 | -2.752 |
L.E.A.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 31 | 3,008 | 1,432 | -100.40177 | 27.539 | 298.15 | 0.803 | 11.101 | -3.31 |
L.E.T.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 30 | 2,289 | 1,093 | -97.41696 | 13.071 | 298.15 | 0.684 | 11.427 | -3.407 |
F.G.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 35 | 524 | 256 | -104.04597 | 31.626 | 298.15 | 1.075 | 8.644 | -2.577 |
L.E.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 30 | 1,398 | 524 | -98.23579 | 42.653 | 298.15 | 0.44 | 9.479 | -2.826 |
E.T.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 28 | 799 | 120 | -91.00798 | 66.186 | 298.15 | 0.626 | 8.966 | -2.673 |
E.A.T.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 660 | 158 | -84.67164 | 39.146 | 298.15 | 0.605 | 10.285 | -3.067 |
F.T.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 1,167 | 277 | -105.89516 | 34.547 | 298.15 | 0.391 | 10.645 | -3.174 |
L.E.V.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 33 | 3,703 | 1,391 | -106.73765 | 28.103 | 298.15 | 0.787 | 11.11 | -3.313 |
Y.E.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,484 | 740 | -122.6022 | 10.567 | 298.15 | 0.768 | 11.17 | -3.33 |
E.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 53 | 27 | 730 | 150 | -87.8403 | 71.509 | 298.15 | 0.533 | 8.845 | -2.637 |
W.E.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 33 | 1,071 | 458 | -100.07003 | 53.139 | 298.15 | 1.066 | 8.959 | -2.671 |
E.V.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,177 | 195 | -97.34201 | 53.448 | 298.15 | 0.224 | 10.767 | -3.21 |
Y.T.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,119 | 447 | -110.87195 | 17.54 | 298.15 | 0.577 | 9.965 | -2.971 |
Y.H.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 62 | 36 | 178 | 118 | -106.39757 | 33.36 | 298.15 | 0.54 | 5.368 | -1.6 |
W.L.W.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 47 | 2,170 | 1,320 | -133.62528 | 31.961 | 298.15 | 1.069 | 11.47 | -3.42 |
W.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 87 | 47 | 2,089 | 1,202 | -133.62553 | 24.007 | 298.15 | 0.899 | 11.218 | -3.344 |
H.T.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 34 | 666 | 228 | -105.06761 | 39.007 | 298.15 | 0.61 | 8.044 | -2.398 |
H.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 926 | 553 | -91.0109 | 24.127 | 298.15 | 0.8 | 7.689 | -2.292 |
W.V.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 41 | 2,936 | 1,090 | -121.4057 | 10.204 | 298.15 | 0.864 | 13.657 | -4.072 |
W.Y.Y.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 87 | 50 | 1,854 | 1,021 | -143.50242 | 11.988 | 298.15 | 1.325 | 11.41 | -3.402 |
F.L.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 38 | 2,796 | 666 | -112.75182 | 37.112 | 298.15 | 0.564 | 13.119 | -3.911 |
W.W.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 91 | 50 | 1,966 | 1,215 | -141.36904 | 34.434 | 298.15 | 1.092 | 10.142 | -3.024 |
H.C.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 60 | 31 | 1,468 | 1,438 | -97.51533 | 5.463 | 298.15 | 1.15 | 9.63 | -2.871 |
F.H.C.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 59 | 33 | 402 | 271 | -99.48322 | 53.97 | 298.15 | 0.706 | 4.967 | -1.481 |
Y.F.L.Y | CC(C)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 | 81 | 43 | 3,609 | 1,120 | -126.29313 | 0.483 | 298.15 | 0.761 | 14.523 | -4.33 |
W.F.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 83 | 44 | 2,671 | 1,118 | -125.88114 | 8.054 | 298.15 | 0.793 | 13.51 | -4.028 |
W.H.C.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 63 | 36 | 328 | 325 | -107.22644 | 16.584 | 298.15 | 1.007 | 6.943 | -2.07 |
W.W.W.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 96 | 56 | 1,028 | 784 | -154.49936 | 34.796 | 298.15 | 1.403 | 8.175 | -2.437 |
Y.L.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 78 | 36 | 5,384 | 2,139 | -111.44125 | 20.009 | 298.15 | 0.785 | 14.988 | -4.469 |
Y.L.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 40 | 3,521 | 1,130 | -120.90615 | 14.606 | 298.15 | 0.911 | 14.045 | -4.187 |
W.L.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 42 | 5,137 | 2,279 | -124.57112 | 8.741 | 298.15 | 0.925 | 14.874 | -4.435 |
H.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 45 | 25 | 263 | 129 | -77.36581 | 79.376 | 298.15 | 0.575 | 4.57 | -1.363 |
W.Y.W.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 89 | 51 | 1,638 | 1,100 | -143.08979 | 11.954 | 298.15 | 1.268 | 11.225 | -3.347 |
W.V.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 40 | 2,502 | 734 | -117.32861 | 22.926 | 298.15 | 0.794 | 13.506 | -4.027 |
H.T.S.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 121 | 80 | -101.89743 | 58.417 | 298.15 | 0.603 | 5.272 | -1.572 |
W.Y.Y.V | CC(C)[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 | 82 | 45 | 1,932 | 830 | -130.87099 | 6.345 | 298.15 | 0.984 | 12.334 | -3.678 |
H.C.G.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CN1 | 4 | 42 | 24 | 147 | 146 | -74.19491 | 24.508 | 298.15 | 0.698 | 5.134 | -1.531 |
W.W.Y.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 90 | 52 | 1,634 | 1,199 | -147.16763 | 14.484 | 298.15 | 1.074 | 10.189 | -3.038 |
H.C.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 899 | 369 | -94.99889 | 62.677 | 298.15 | 0.648 | 7.463 | -2.225 |
Y.Y.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 43 | 1,927 | 742 | -127.20445 | 12.68 | 298.15 | 0.77 | 12.598 | -3.756 |
W.W.F.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 88 | 50 | 1,434 | 899 | -139.01257 | 17.838 | 298.15 | 1.386 | 10.818 | -3.226 |
F.V.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 37 | 2,515 | 475 | -109.58569 | 20.416 | 298.15 | 0.628 | 13.861 | -4.133 |
Y.V.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 4,394 | 1,079 | -117.74074 | 6.127 | 298.15 | 1.089 | 14.574 | -4.345 |
Y.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 42 | 2,748 | 990 | -122.216 | 13.339 | 298.15 | 0.904 | 13.341 | -3.978 |
Y.L.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 77 | 39 | 2,715 | 926 | -117.74062 | 19.912 | 298.15 | 0.822 | 13.021 | -3.882 |
Y.F.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 82 | 46 | 2,084 | 693 | -131.68096 | 9.841 | 298.15 | 1.118 | 12.713 | -3.79 |
H.C.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 53 | 29 | 1,086 | 803 | -91.00857 | 6.243 | 298.15 | 0.824 | 10.456 | -3.117 |
H.C.S.S | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 50 | 28 | 419 | 414 | -88.65755 | 10.28 | 298.15 | 0.907 | 7.561 | -2.254 |
H.C.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 29 | 1,112 | 475 | -90.1113 | 27.663 | 298.15 | 0.494 | 8.338 | -2.486 |
W.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 78 | 37 | 3,128 | 1,244 | -111.94108 | 33.228 | 298.15 | 0.608 | 13.617 | -4.06 |
W.F.Y.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 86 | 49 | 1,618 | 986 | -139.42352 | 4.117 | 298.15 | 1.051 | 12.61 | -3.76 |
L.L.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 32 | 8,607 | 1,273 | -101.97642 | 3.789 | 298.15 | 0.761 | 16.473 | -4.911 |
Y.V.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 38 | 3,649 | 792 | -113.66324 | 13.632 | 298.15 | 0.912 | 14.337 | -4.274 |
F.F.F.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 80 | 44 | 1,316 | 272 | -123.52585 | 25.602 | 298.15 | 0.797 | 12.06 | -3.596 |
Y.H.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 56 | 32 | 599 | 440 | -96.32965 | 27.16 | 298.15 | 0.929 | 7.078 | -2.11 |
H.C.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 50 | 28 | 537 | 519 | -87.02418 | 8.214 | 298.15 | 1.125 | 8.738 | -2.605 |
W.L.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 84 | 45 | 2,693 | 1,386 | -129.95894 | 12.704 | 298.15 | 1.061 | 13.001 | -3.876 |
W.F.F.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 85 | 48 | 1,828 | 1,005 | -135.34596 | 7.915 | 298.15 | 1.063 | 12.462 | -3.716 |
Y.L.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 2,819 | 1,015 | -122.21638 | 11.938 | 298.15 | 0.961 | 13.484 | -4.02 |
Y.V.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 1,457 | 317 | -114.57449 | 39.578 | 298.15 | 0.413 | 12.426 | -3.705 |
Y.F.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 39 | 5,522 | 1,637 | -116.82823 | 0.919 | 298.15 | 0.571 | 15.353 | -4.577 |
H.C.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 58 | 30 | 2,557 | 1,175 | -93.27676 | 10.017 | 298.15 | 0.757 | 10.973 | -3.272 |
W.V.Y.L | 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]c3ccccc23)NC1=O | 4 | 80 | 41 | 2,305 | 899 | -121.40669 | 52.414 | 298.15 | 0.631 | 11.995 | -3.576 |
Y.V.Y.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 42 | 2,136 | 647 | -123.12771 | 17.409 | 298.15 | 0.896 | 13.292 | -3.963 |
W.F.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 82 | 41 | 3,849 | 1,583 | -120.4946 | 22.004 | 298.15 | 0.924 | 13.748 | -4.099 |
L.L.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](CC(C)C)NC1=O | 4 | 73 | 31 | 6,817 | 971 | -98.81098 | 8.149 | 298.15 | 0.596 | 16.038 | -4.782 |
Y.Y.F.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 82 | 46 | 2,031 | 859 | -131.68088 | 5.294 | 298.15 | 1.014 | 12.795 | -3.815 |
W.Y.F.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 85 | 48 | 1,311 | 683 | -135.34735 | 23.611 | 298.15 | 1.117 | 10.475 | -3.123 |
Y.V.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 2,549 | 842 | -117.74031 | 16.024 | 298.15 | 0.687 | 13.487 | -4.021 |
H.C.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 58 | 30 | 995 | 476 | -94.09609 | 29.952 | 298.15 | 0.478 | 8.362 | -2.493 |
W.F.W.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 88 | 50 | 1,230 | 674 | -139.01177 | 12.731 | 298.15 | 1.261 | 11.073 | -3.301 |
Y.Y.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 83 | 47 | 2,154 | 898 | -135.75843 | 4.882 | 298.15 | 1.066 | 13.133 | -3.915 |
Y.L.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 39 | 3,883 | 1,426 | -116.82898 | 16.159 | 298.15 | 0.844 | 14.007 | -4.176 |
H.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 49 | 27 | 933 | 518 | -83.77669 | 20.744 | 298.15 | 0.845 | 8.139 | -2.427 |
F.V.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 34 | 4,343 | 667 | -104.19867 | 13.352 | 298.15 | 0.804 | 15.211 | -4.535 |
F.L.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 77 | 35 | 5,802 | 1,691 | -107.36409 | 17.315 | 298.15 | 0.786 | 15.225 | -4.539 |
L.G.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 47 | 23 | 880 | 149 | -73.55179 | 11.441 | 298.15 | 0.536 | 11.949 | -3.563 |
Y.G.V.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 30 | 778 | 86 | -92.44211 | 54.728 | 298.15 | 0.3 | 11.043 | -3.292 |
T.G.S.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 39 | 21 | 114 | 43 | -68.9341 | 74.452 | 298.15 | 0.451 | 4.279 | -1.276 |
W.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 1,578 | 604 | -97.00363 | 14.16 | 298.15 | 0.518 | 11.759 | -3.506 |
C.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 39 | 21 | 334 | 167 | -67.29526 | 8.313 | 298.15 | 0.518 | 8.861 | -2.642 |
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