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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
D.C.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 44 | 24 | 631 | 153 | -77.51454 | 38.368 | 298.15 | 0.952 | 9.459 | -2.82 |
D.G.C.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 42 | 24 | 134 | 128 | -78.40982 | 57.339 | 298.15 | 0.856 | 3.974 | -1.185 |
D.S.S.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 26 | 144 | 142 | -86.45612 | 52.307 | 298.15 | 0.816 | 4.022 | -1.199 |
D.S.C.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 42 | 24 | 195 | 193 | -78.40887 | 31.123 | 298.15 | 0.986 | 5.624 | -1.677 |
W.V.D.E | CC(C)[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 | 69 | 38 | 1,229 | 782 | -116.70036 | 29.105 | 298.15 | 0.725 | 9.246 | -2.757 |
F.D.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 50 | 28 | 267 | 118 | -85.98889 | 20.143 | 298.15 | 0.587 | 8.706 | -2.596 |
W.D.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 54 | 31 | 153 | 83 | -93.73294 | 80.11 | 298.15 | 0.467 | 4.188 | -1.249 |
F.D.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 771 | 376 | -112.12305 | 13.074 | 298.15 | 0.37 | 10.217 | -3.046 |
E.C.V.D | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 30 | 1,080 | 466 | -97.31424 | 17.861 | 298.15 | 0.659 | 8.829 | -2.632 |
W.L.D.E | CC(C)C[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 | 72 | 39 | 1,466 | 961 | -119.8659 | 15.544 | 298.15 | 0.646 | 10.224 | -3.048 |
F.V.D.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 65 | 35 | 547 | 199 | -108.95719 | 44.451 | 298.15 | 0.616 | 9.415 | -2.807 |
T.D.C.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 45 | 25 | 565 | 307 | -81.57734 | 31.171 | 298.15 | 1.226 | 8.608 | -2.567 |
F.D.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 32 | 801 | 267 | -99.55392 | 26.967 | 298.15 | 0.64 | 10.13 | -3.02 |
D.G.S.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 42 | 24 | 90 | 88 | -79.22705 | 51.924 | 298.15 | 0.39 | 2.609 | -0.778 |
W.D.C.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 55 | 32 | 209 | 206 | -96.97598 | 49.959 | 298.15 | 0.975 | 4.645 | -1.385 |
D.S.S.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 26 | 460 | 444 | -85.63697 | 15.756 | 298.15 | 0.931 | 6.791 | -2.025 |
Y.D.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 992 | 560 | -103.71169 | 16.75 | 298.15 | 1.044 | 10.606 | -3.162 |
T.A.D.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 48 | 26 | 598 | 219 | -84.7473 | 24.841 | 298.15 | 0.598 | 9.135 | -2.724 |
E.S.D.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 27 | 284 | 282 | -88.62829 | 33.9 | 298.15 | 1.083 | 5.779 | -1.723 |
F.E.D.S | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 34 | 635 | 460 | -106.68379 | 19.836 | 298.15 | 0.872 | 7.514 | -2.24 |
Y.D.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 34 | 451 | 249 | -106.70072 | 20.253 | 298.15 | 0.526 | 8.496 | -2.533 |
E.D.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 30 | 379 | 205 | -99.03011 | 48.59 | 298.15 | 0.602 | 5.635 | -1.68 |
F.L.D.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 31 | 1,189 | 442 | -95.48888 | 12.507 | 298.15 | 0.707 | 12 | -3.578 |
F.C.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 34 | 977 | 776 | -105.86595 | 10.143 | 298.15 | 0.793 | 8.577 | -2.557 |
T.T.D.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 1,128 | 515 | -91.97816 | 26.944 | 298.15 | 0.86 | 10.381 | -3.095 |
E.D.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 50 | 28 | 617 | 361 | -91.79844 | 34.288 | 298.15 | 0.806 | 7.012 | -2.091 |
E.A.T.D | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 53 | 29 | 492 | 103 | -94.96955 | 50.99 | 298.15 | 0.338 | 6.837 | -2.038 |
W.D.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 492 | 221 | -116.7018 | 36.345 | 298.15 | 0.547 | 8.202 | -2.446 |
T.C.D.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 25 | 631 | 355 | -81.57833 | 25.044 | 298.15 | 0.919 | 8.013 | -2.389 |
F.D.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 35 | 847 | 379 | -109.85611 | 22.569 | 298.15 | 0.66 | 7.925 | -2.363 |
D.C.D.S | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 28 | 434 | 422 | -91.87036 | 16.974 | 298.15 | 1.144 | 7.359 | -2.194 |
W.D.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 36 | 401 | 401 | -111.25696 | 16.313 | 298.15 | 1.089 | 7.253 | -2.162 |
D.G.S.C | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 42 | 24 | 264 | 248 | -78.40783 | 26.884 | 298.15 | 0.809 | 5.32 | -1.586 |
T.D.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 27 | 214 | 123 | -89.62744 | 30.284 | 298.15 | 0.417 | 5.955 | -1.775 |
T.D.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 538 | 122 | -84.66963 | 27.504 | 298.15 | 0.379 | 9.88 | -2.946 |
W.D.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 35 | 1,470 | 840 | -106.47887 | 24.683 | 298.15 | 1.1 | 10.596 | -3.159 |
E.D.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 30 | 584 | 230 | -98.13209 | 59.284 | 298.15 | 0.446 | 6.896 | -2.056 |
W.S.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 34 | 649 | 637 | -104.20668 | 9.348 | 298.15 | 1.023 | 8.137 | -2.426 |
D.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 43 | 23 | 203 | 46 | -74.26871 | 36.246 | 298.15 | 0.547 | 8.214 | -2.449 |
E.T.D.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 30 | 1,061 | 779 | -98.20998 | 14.049 | 298.15 | 0.82 | 8.829 | -2.633 |
Y.D.G.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 4 | 48 | 28 | 137 | 88 | -86.89589 | 42.391 | 298.15 | 0.714 | 5.474 | -1.632 |
E.A.C.D | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 28 | 955 | 506 | -90.97898 | 19.076 | 298.15 | 0.64 | 7.62 | -2.272 |
Y.S.D.G | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 52 | 30 | 205 | 137 | -94.13115 | 37.362 | 298.15 | 0.905 | 4.99 | -1.488 |
D.C.A.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 25 | 590 | 311 | -80.75964 | 23.945 | 298.15 | 1.062 | 8.582 | -2.559 |
D.S.D.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 44 | 26 | 207 | 204 | -85.45901 | 26.205 | 298.15 | 0.648 | 4.833 | -1.441 |
L.T.D.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 29 | 1,281 | 398 | -94.2484 | 32.339 | 298.15 | 0.81 | 10.698 | -3.19 |
W.D.G.C | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 55 | 32 | 609 | 599 | -96.9776 | 25.734 | 298.15 | 1.698 | 8.387 | -2.5 |
Y.D.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 34 | 750 | 596 | -107.59081 | 11.019 | 298.15 | 1.016 | 9.165 | -2.733 |
V.D.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 26 | 488 | 113 | -84.66668 | 53.349 | 298.15 | 0.467 | 9.039 | -2.695 |
E.V.D.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 56 | 30 | 1,376 | 610 | -97.31266 | 33.985 | 298.15 | 0.99 | 9.828 | -2.93 |
F.D.C.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 51 | 29 | 397 | 288 | -89.23238 | 12.618 | 298.15 | 0.993 | 8.819 | -2.629 |
F.S.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 34 | 383 | 277 | -106.68525 | 29.761 | 298.15 | 0.639 | 5.924 | -1.766 |
W.D.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 1,209 | 906 | -107.37719 | 10.26 | 298.15 | 1.238 | 10.858 | -3.237 |
V.D.G.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 25 | 368 | 124 | -80.68167 | 55.198 | 298.15 | 0.744 | 8.039 | -2.397 |
L.D.G.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 52 | 28 | 998 | 443 | -90.89648 | 16.607 | 298.15 | 0.709 | 10.308 | -3.073 |
Y.K.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 37 | 4,543 | 3,526 | -116.01399 | 12.833 | 298.15 | 1.373 | 13.044 | -3.889 |
Y.F.H.Y | O=C1N[C@@H](Cc2ccccc2)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 | 79 | 45 | 908 | 437 | -130.10689 | 8.999 | 298.15 | 0.835 | 10.337 | -3.082 |
F.K.K.D | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 75 | 37 | 461 | 341 | -115.01708 | 43.044 | 298.15 | 0.661 | 8.018 | -2.391 |
K.K.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 74 | 33 | 1,035 | 698 | -106.80871 | 48.21 | 298.15 | 1.088 | 7.275 | -2.169 |
H.K.G.D | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 58 | 31 | 43 | 34 | -97.35144 | 89.311 | 298.15 | 0.225 | 2.356 | -0.702 |
F.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](Cc2ccccc2)NC1=O | 4 | 68 | 35 | 1,349 | 396 | -109.32511 | 34.428 | 298.15 | 0.516 | 10.463 | -3.12 |
F.V.K.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 78 | 36 | 10,330 | 8,222 | -111.03803 | 7.651 | 298.15 | 1.664 | 14.544 | -4.336 |
W.W.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 90 | 46 | 2,444 | 2,367 | -135.07864 | 12.374 | 298.15 | 1.256 | 9.739 | -2.904 |
H.K.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 59 | 30 | 981 | 668 | -94.27399 | 23.506 | 298.15 | 0.961 | 9.292 | -2.77 |
K.D.G.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 57 | 30 | 89 | 40 | -97.50226 | 59.88 | 298.15 | 0.284 | 5.531 | -1.649 |
Y.K.H.Y | NCCCC[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 | 80 | 43 | 1,953 | 1,725 | -128.13754 | 8.84 | 298.15 | 0.974 | 10.838 | -3.231 |
Y.H.K.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 37 | 265 | 189 | -112.42721 | 24.977 | 298.15 | 0.781 | 7.553 | -2.252 |
K.D.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 1,005 | 368 | -97.59934 | 17.596 | 298.15 | 0.487 | 10.179 | -3.035 |
Y.K.D.L | CC(C)C[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 | 74 | 37 | 3,678 | 1,360 | -115.66888 | 7.861 | 298.15 | 0.792 | 13.21 | -3.939 |
Y.L.C.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 1,718 | 675 | -108.99972 | 15.952 | 298.15 | 0.819 | 10.965 | -3.269 |
W.G.H.Y | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 69 | 40 | 614 | 479 | -115.71533 | 10.511 | 298.15 | 1.159 | 9.736 | -2.903 |
F.K.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 37 | 9,194 | 7,896 | -114.2032 | 12.949 | 298.15 | 1.665 | 14.004 | -4.175 |
F.K.D.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 67 | 36 | 1,458 | 763 | -112.38397 | 12.65 | 298.15 | 0.809 | 10.95 | -3.265 |
Y.Y.L.H | CC(C)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 | 78 | 42 | 3,652 | 2,060 | -124.71705 | 8.837 | 298.15 | 1.145 | 13.751 | -4.1 |
Y.A.L.H | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 35 | 2,449 | 892 | -105.7514 | 11.32 | 298.15 | 0.699 | 12.807 | -3.818 |
W.K.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 2,220 | 1,656 | -125.92537 | 14.653 | 298.15 | 0.813 | 10.903 | -3.251 |
W.G.K.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 36 | 1,057 | 949 | -109.28147 | 17.929 | 298.15 | 0.951 | 8.779 | -2.617 |
Y.V.A.H | CC(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 | 64 | 34 | 1,341 | 423 | -102.58628 | 15.839 | 298.15 | 0.605 | 11.429 | -3.408 |
F.H.K.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 36 | 254 | 185 | -108.3493 | 23.542 | 298.15 | 0.783 | 6.872 | -2.049 |
K.D.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 1,434 | 190 | -99.87236 | 61.295 | 298.15 | 0.518 | 11.222 | -3.346 |
Y.G.L.H | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 805 | 224 | -102.58358 | 16.354 | 298.15 | 0.668 | 10.408 | -3.103 |
Y.C.F.H | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 69 | 39 | 630 | 390 | -114.38588 | 22.482 | 298.15 | 0.803 | 8.854 | -2.64 |
K.S.K.D | NCCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC1=O | 4 | 66 | 32 | 259 | 199 | -104.19009 | 77.134 | 298.15 | 0.288 | 4.678 | -1.395 |
F.G.K.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 33 | 2,508 | 1,921 | -101.53836 | 8.143 | 298.15 | 1.459 | 11.246 | -3.353 |
Y.F.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 69 | 39 | 1,012 | 681 | -115.2014 | 12.151 | 298.15 | 0.898 | 9.952 | -2.967 |
F.F.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 40 | 6,806 | 6,106 | -119.59024 | 5.142 | 298.15 | 1.451 | 13.95 | -4.159 |
K.D.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 60 | 29 | 851 | 108 | -93.53801 | 59.064 | 298.15 | 0.553 | 10.416 | -3.105 |
Y.G.K.D | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 62 | 33 | 1,618 | 813 | -102.99696 | 16.36 | 298.15 | 0.945 | 11.128 | -3.318 |
K.D.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 32 | 2,124 | 479 | -103.03804 | 31.701 | 298.15 | 0.466 | 12.069 | -3.598 |
F.K.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 36 | 2,092 | 642 | -111.5914 | 23.266 | 298.15 | 0.545 | 12.448 | -3.711 |
H.H.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 37 | 28 | 17 | -113.83859 | 87.446 | 298.15 | 0.151 | 3.524 | -1.051 |
Y.L.G.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 64 | 34 | 943 | 411 | -102.58489 | 7.726 | 298.15 | 0.707 | 11.819 | -3.524 |
Y.F.F.H | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 78 | 44 | 1,737 | 995 | -126.02683 | 11.617 | 298.15 | 1.027 | 11.583 | -3.454 |
K.E.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 68 | 32 | 1,989 | 1,283 | -103.29314 | 18.261 | 298.15 | 0.705 | 11.367 | -3.389 |
F.S.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 65 | 34 | 696 | 359 | -106.15455 | 61.257 | 298.15 | 0.542 | 7.552 | -2.252 |
K.D.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 60 | 29 | 684 | 214 | -93.52913 | 10.798 | 298.15 | 0.731 | 10.996 | -3.278 |
W.K.D.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 71 | 39 | 1,451 | 1,006 | -120.12773 | 14.072 | 298.15 | 0.832 | 10.243 | -3.054 |
K.D.V.A | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC1=O | 4 | 60 | 29 | 594 | 114 | -93.53818 | 64.285 | 298.15 | 0.427 | 9.682 | -2.887 |
K.E.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 35 | 991 | 505 | -112.80051 | 26.072 | 298.15 | 0.634 | 10.303 | -3.072 |
Y.Y.V.H | CC(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 | 75 | 41 | 810 | 325 | -121.553 | 29.31 | 298.15 | 0.705 | 10.847 | -3.234 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.