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.L.F.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 43 | 1,618 | 716 | -124.30549 | 24.454 | 298.15 | 0.983 | 11.828 | -3.526 |
H.L.E.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 31 | 932 | 486 | -97.08403 | 21.501 | 298.15 | 0.706 | 9.785 | -2.918 |
F.S.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,422 | 716 | -105.73642 | 12.474 | 298.15 | 0.48 | 11.123 | -3.316 |
W.T.S.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](CO)NC1=O | 4 | 66 | 37 | 582 | 411 | -111.21365 | 24.384 | 298.15 | 0.714 | 7.378 | -2.2 |
H.K.K.C | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 34 | 3,282 | 3,215 | -106.3719 | 5.731 | 298.15 | 1.177 | 11.003 | -3.281 |
W.H.W.H | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]cn1 | 4 | 82 | 48 | 180 | 139 | -135.86421 | 71.052 | 298.15 | 0.773 | 3.269 | -0.975 |
W.H.F.Y | 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]1Cc1ccc(O)cc1 | 4 | 82 | 47 | 988 | 630 | -133.77276 | 14.443 | 298.15 | 0.864 | 9.494 | -2.831 |
Y.H.L.Y | CC(C)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 | 78 | 42 | 2,123 | 997 | -124.7171 | 6.804 | 298.15 | 0.794 | 12.569 | -3.748 |
H.L.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 34 | 4,777 | 1,911 | -105.78735 | 31.624 | 298.15 | 0.686 | 13.714 | -4.089 |
Y.H.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 41 | 3,000 | 1,492 | -120.63978 | 14.852 | 298.15 | 0.874 | 12.667 | -3.777 |
H.L.G.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 54 | 28 | 430 | 148 | -87.68087 | 34.678 | 298.15 | 0.735 | 8.933 | -2.663 |
H.K.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 35 | 326 | 116 | -110.92701 | 76.704 | 298.15 | 0.406 | 6.65 | -1.983 |
Y.H.L.K | CC(C)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 | 78 | 39 | 2,714 | 2,075 | -118.6736 | 36.398 | 298.15 | 0.707 | 10.199 | -3.041 |
W.W.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 79 | 45 | 606 | 445 | -129.78319 | 31.948 | 298.15 | 0.972 | 7.705 | -2.297 |
H.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 33 | 2,982 | 1,036 | -102.62127 | 7.878 | 298.15 | 0.501 | 13.411 | -3.998 |
W.V.C.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 37 | 690 | 257 | -109.49715 | 28.671 | 298.15 | 0.649 | 9.02 | -2.689 |
Y.D.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 70 | 38 | 1,097 | 505 | -116.0517 | 26.736 | 298.15 | 0.601 | 9.727 | -2.9 |
H.L.G.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 64 | 31 | 1,835 | 1,273 | -96.54149 | 32.165 | 298.15 | 0.699 | 8.96 | -2.671 |
Y.H.F.F | 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]1Cc1ccccc1 | 4 | 78 | 44 | 732 | 325 | -126.02942 | 13.4 | 298.15 | 0.667 | 9.424 | -2.81 |
W.H.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 43 | 2,163 | 1,343 | -124.30386 | 7.497 | 298.15 | 0.788 | 12.881 | -3.841 |
Y.C.H.L | CC(C)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 | 68 | 36 | 2,474 | 1,453 | -108.99668 | 6.418 | 298.15 | 1.008 | 12.695 | -3.785 |
F.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](Cc2ccccc2)NC1=O | 4 | 72 | 36 | 1,910 | 577 | -108.00891 | 23.786 | 298.15 | 0.564 | 12.513 | -3.731 |
W.E.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 41 | 489 | 217 | -122.88748 | 40.391 | 298.15 | 0.891 | 9.146 | -2.727 |
W.F.C.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 72 | 41 | 811 | 659 | -118.051 | 30.74 | 298.15 | 1.439 | 8.541 | -2.547 |
H.L.G.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 59 | 29 | 1,837 | 358 | -89.95261 | 27.678 | 298.15 | 0.707 | 12.146 | -3.621 |
W.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]c3ccccc23)NC1=O | 4 | 76 | 39 | 1,078 | 361 | -115.75486 | 66.292 | 298.15 | 0.307 | 10.367 | -3.091 |
W.C.F.H | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 72 | 41 | 1,096 | 898 | -118.04996 | 6.089 | 298.15 | 0.963 | 10.164 | -3.03 |
H.L.K.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 78 | 36 | 2,308 | 1,741 | -112.63021 | 27.351 | 298.15 | 0.558 | 9.018 | -2.689 |
W.L.S.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 38 | 1,098 | 738 | -113.48004 | 11.057 | 298.15 | 0.568 | 10.645 | -3.174 |
W.S.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 63 | 36 | 306 | 306 | -108.04377 | 33.161 | 298.15 | 1.106 | 5.898 | -1.759 |
W.T.V.H | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 38 | 1,021 | 552 | -113.48467 | 32.089 | 298.15 | 0.48 | 10.004 | -2.983 |
Y.G.E.H | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 35 | 162 | 128 | -106.55154 | 20.435 | 298.15 | 0.508 | 6.236 | -1.859 |
W.F.V.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 77 | 42 | 1,080 | 530 | -121.1397 | 28.567 | 298.15 | 0.868 | 11.027 | -3.288 |
W.H.K.H | NCCCC[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 | 79 | 43 | 535 | 462 | -126.15501 | 39.36 | 298.15 | 0.643 | 5.384 | -1.605 |
W.V.A.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 67 | 36 | 1,066 | 420 | -106.25236 | 34.315 | 298.15 | 1.017 | 10.296 | -3.07 |
W.A.C.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 35 | 723 | 526 | -103.16312 | 34.13 | 298.15 | 1.287 | 8.63 | -2.573 |
H.H.D.H | O=C([O-])C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O | 4 | 64 | 38 | 20 | 13 | -114.22494 | 97.77 | 298.15 | 0.061 | 1.621 | -0.483 |
F.L.K.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 38 | 2,631 | 1,854 | -114.59604 | 42.469 | 298.15 | 0.91 | 10.592 | -3.158 |
W.V.W.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 45 | 856 | 506 | -128.88179 | 29.373 | 298.15 | 0.651 | 8.979 | -2.677 |
W.F.Y.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 82 | 47 | 1,181 | 932 | -133.76959 | 13.765 | 298.15 | 1.037 | 10.168 | -3.031 |
W.K.S.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 39 | 1,295 | 1,260 | -116.90041 | 5.784 | 298.15 | 1.331 | 10.124 | -3.018 |
Y.H.L.A | CC(C)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 | 67 | 35 | 2,133 | 695 | -105.75209 | 13.7 | 298.15 | 0.638 | 12.367 | -3.687 |
W.S.K.H | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 39 | 1,232 | 1,204 | -116.90097 | 14.924 | 298.15 | 1.095 | 8.809 | -2.626 |
W.A.H.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 40 | 1,036 | 638 | -114.80429 | 15.053 | 298.15 | 1.013 | 10.715 | -3.195 |
H.L.C.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 33 | 449 | 163 | -103.50021 | 13.02 | 298.15 | 0.576 | 10.347 | -3.085 |
W.A.F.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 40 | 791 | 401 | -114.80559 | 19.984 | 298.15 | 0.617 | 8.825 | -2.631 |
H.K.D.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 67 | 36 | 156 | 93 | -113.98854 | 76.889 | 298.15 | 0.315 | 4.33 | -1.291 |
W.K.F.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 44 | 844 | 743 | -127.72754 | 28.848 | 298.15 | 0.729 | 7.082 | -2.112 |
H.L.D.T | CC(C)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 | 63 | 33 | 1,087 | 440 | -104.31685 | 24.831 | 298.15 | 0.425 | 10.137 | -3.022 |
W.K.G.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 69 | 37 | 683 | 665 | -109.67341 | 27.01 | 298.15 | 0.756 | 6.501 | -1.938 |
W.K.H.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 82 | 44 | 1,161 | 1,029 | -127.72548 | 11.569 | 298.15 | 0.726 | 8.901 | -2.654 |
W.L.V.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 39 | 1,987 | 814 | -115.75274 | 45.755 | 298.15 | 0.861 | 11.44 | -3.411 |
Y.L.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 76 | 38 | 4,064 | 2,032 | -115.25228 | 8.758 | 298.15 | 1.085 | 13.98 | -4.168 |
F.H.L.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 38 | 3,127 | 1,967 | -114.59606 | 17.186 | 298.15 | 0.624 | 10.83 | -3.229 |
W.C.Y.H | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 73 | 42 | 500 | 346 | -122.13311 | 21.697 | 298.15 | 0.78 | 7.027 | -2.095 |
Y.F.H.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 78 | 44 | 1,702 | 921 | -126.02722 | 14.955 | 298.15 | 1.146 | 11.477 | -3.422 |
W.A.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 1,455 | 819 | -109.41784 | 54.156 | 298.15 | 0.757 | 10.3 | -3.071 |
Y.C.H.F | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 69 | 39 | 926 | 524 | -114.38726 | 17.297 | 298.15 | 0.794 | 8.899 | -2.653 |
Y.H.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 37 | 1,748 | 800 | -112.98587 | 23.715 | 298.15 | 0.772 | 11.184 | -3.335 |
W.K.A.H | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 38 | 858 | 589 | -112.8394 | 31.479 | 298.15 | 0.633 | 7.975 | -2.378 |
W.F.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 75 | 42 | 746 | 471 | -122.03859 | 14.976 | 298.15 | 0.655 | 9.527 | -2.84 |
H.K.E.E | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 37 | 348 | 276 | -117.15385 | 27.728 | 298.15 | 0.748 | 6.432 | -1.918 |
W.V.F.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 42 | 1,203 | 579 | -121.13967 | 27.048 | 298.15 | 0.893 | 10.683 | -3.185 |
W.G.T.H | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 35 | 516 | 378 | -103.98122 | 13.331 | 298.15 | 0.725 | 8.616 | -2.569 |
H.K.E.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 65 | 34 | 339 | 171 | -107.75501 | 49.112 | 298.15 | 0.633 | 6.288 | -1.875 |
W.H.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 40 | 2,563 | 850 | -118.92091 | 55.739 | 298.15 | 0.607 | 11.295 | -3.368 |
H.L.K.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 31 | 1,681 | 1,230 | -96.54095 | 22.46 | 298.15 | 0.747 | 10.046 | -2.995 |
F.H.L.T | CC(C)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 | 70 | 36 | 1,174 | 290 | -108.91012 | 42.989 | 298.15 | 0.628 | 10.781 | -3.214 |
W.V.V.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 38 | 1,373 | 440 | -112.5868 | 43.519 | 298.15 | 0.845 | 11.032 | -3.289 |
Y.G.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,064 | 502 | -102.58439 | 10.209 | 298.15 | 0.628 | 11.572 | -3.45 |
W.Y.A.H | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 41 | 1,183 | 728 | -118.88305 | 32.91 | 298.15 | 1.177 | 9.713 | -2.896 |
W.H.L.H | CC(C)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 | 77 | 42 | 842 | 493 | -122.73173 | 40.476 | 298.15 | 0.72 | 8.576 | -2.557 |
H.K.D.G | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 58 | 31 | 281 | 177 | -97.34702 | 29.559 | 298.15 | 0.594 | 7.167 | -2.137 |
H.K.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 35 | 3,532 | 2,947 | -110.36202 | 13.296 | 298.15 | 1.088 | 11.212 | -3.343 |
W.H.L.C | CC(C)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 | 71 | 38 | 1,478 | 716 | -112.66709 | 28.078 | 298.15 | 0.975 | 10.154 | -3.027 |
H.L.V.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,616 | 381 | -93.12134 | 18.333 | 298.15 | 0.303 | 11.555 | -3.445 |
W.A.H.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 75 | 43 | 698 | 528 | -122.54843 | 18.764 | 298.15 | 0.962 | 8.733 | -2.604 |
W.L.Y.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 44 | 1,928 | 1,306 | -128.38292 | 16.705 | 298.15 | 0.923 | 11.013 | -3.284 |
W.H.F.F | 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]1Cc1ccccc1 | 4 | 81 | 46 | 466 | 279 | -129.69419 | 30.732 | 298.15 | 0.84 | 7.913 | -2.359 |
W.K.D.H | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 75 | 41 | 734 | 484 | -123.14858 | 30.515 | 298.15 | 0.935 | 9.052 | -2.699 |
F.G.H.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 64 | 36 | 404 | 229 | -103.89413 | 10.781 | 298.15 | 0.551 | 9.024 | -2.69 |
H.L.V.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 1,430 | 350 | -100.35525 | 31.032 | 298.15 | 0.251 | 11.475 | -3.421 |
F.C.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 2,248 | 1,041 | -104.9195 | 13.965 | 298.15 | 0.913 | 12.065 | -3.597 |
W.W.H.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]cn1 | 4 | 89 | 52 | 299 | 297 | -145.17999 | 37.625 | 298.15 | 1.183 | 5.906 | -1.761 |
W.H.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 38 | 1,121 | 564 | -113.48359 | 29.105 | 298.15 | 0.865 | 9.714 | -2.896 |
W.L.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 40 | 2,694 | 1,595 | -118.91867 | 57.627 | 298.15 | 0.448 | 11.273 | -3.361 |
W.C.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 37 | 680 | 476 | -110.39679 | 20.271 | 298.15 | 0.861 | 8.238 | -2.456 |
H.K.K.G | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 66 | 32 | 3,985 | 3,908 | -99.96062 | 7.535 | 298.15 | 1.641 | 12.012 | -3.581 |
W.H.Y.K | NCCCC[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 | 83 | 45 | 1,555 | 1,458 | -131.80305 | 15.184 | 298.15 | 1.207 | 9.955 | -2.968 |
W.D.E.H | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 70 | 41 | 213 | 213 | -123.68111 | 16.19 | 298.15 | 0.796 | 6.286 | -1.874 |
W.L.A.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 37 | 1,502 | 694 | -109.41807 | 35.123 | 298.15 | 0.915 | 11.285 | -3.365 |
Y.G.T.H | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 33 | 637 | 334 | -100.3164 | 31.685 | 298.15 | 0.624 | 7.934 | -2.365 |
W.F.H.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 81 | 46 | 1,114 | 765 | -129.6928 | 18.624 | 298.15 | 1.246 | 10.268 | -3.061 |
H.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,004 | 444 | -98.08267 | 23.457 | 298.15 | 0.345 | 9.885 | -2.947 |
Y.E.F.H | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 42 | 1,376 | 1,051 | -124.60272 | 7.073 | 298.15 | 0.895 | 11.016 | -3.284 |
Y.D.G.H | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 58 | 34 | 401 | 300 | -103.38117 | 19.538 | 298.15 | 0.882 | 7.578 | -2.26 |
Y.K.C.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 37 | 1,941 | 1,811 | -112.4181 | 2.279 | 298.15 | 0.839 | 10.327 | -3.079 |
W.F.A.H | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 40 | 743 | 331 | -114.80494 | 13.036 | 298.15 | 0.569 | 9.15 | -2.728 |
H.K.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 80 | 37 | 5,174 | 5,090 | -116.04638 | 2.852 | 298.15 | 1.472 | 12.001 | -3.578 |
W.E.K.H | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 78 | 42 | 422 | 263 | -126.32177 | 21.691 | 298.15 | 0.685 | 8.083 | -2.41 |
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