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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.W.t.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 74 | 37 | 3,151 | 869 | -111.8204 | 49.136 | 298.15 | 0.512 | 11.012 | -3.283 |
F.T.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 34 | 3,241 | 493 | -105.09483 | 46.86 | 298.15 | 0.371 | 13.28 | -3.959 |
I.W.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 867 | 507 | -104.22911 | 25.829 | 298.15 | 0.733 | 9.51 | -2.835 |
q.S.MeF.P | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 4 | 65 | 34 | 1,500 | 606 | -104.23919 | 26.091 | 298.15 | 0.841 | 9.046 | -2.697 |
Meq.Q.W.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 39 | 402 | 216 | -119.49612 | 45.524 | 298.15 | 0.802 | 6.434 | -1.918 |
W.F.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 44 | 1,817 | 745 | -125.88074 | 17.965 | 298.15 | 0.897 | 12.727 | -3.795 |
A.Y.S.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 957 | 601 | -109.6323 | 20.026 | 298.15 | 0.996 | 10.088 | -3.008 |
T.I.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 1,891 | 704 | -108.66088 | 12.668 | 298.15 | 0.695 | 12.571 | -3.748 |
P.W.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 32 | 476 | 309 | -95.99312 | 11.456 | 298.15 | 0.687 | 8.791 | -2.621 |
W.Mel.l.G | CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 72 | 35 | 4,011 | 1,441 | -105.59992 | 9.981 | 298.15 | 0.67 | 14.707 | -4.385 |
s.s.Q.MeS | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CO | 4 | 53 | 28 | 565 | 322 | -92.15648 | 27.902 | 298.15 | 0.647 | 6.888 | -2.054 |
W.V.G.f | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 67 | 36 | 744 | 304 | -104.65924 | 13.883 | 298.15 | 0.579 | 11.105 | -3.311 |
I.Mev.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 62 | 29 | 1,855 | 142 | -92.63514 | 81.009 | 298.15 | 0.199 | 11.506 | -3.43 |
Men.A.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 57 | 28 | 1,687 | 242 | -90.36905 | 41.814 | 298.15 | 0.482 | 11.667 | -3.478 |
N.S.C.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 27 | 156 | 155 | -86.26962 | 35.927 | 298.15 | 0.879 | 4.98 | -1.485 |
P.I.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 2,652 | 467 | -94.63023 | 25.846 | 298.15 | 0.573 | 13.355 | -3.982 |
Mes.Mes.MeL.Mes | CC(C)C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 64 | 30 | 3,529 | 640 | -98.31973 | 45.784 | 298.15 | 0.58 | 12.435 | -3.708 |
Y.MeI.T.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 37 | 4,798 | 471 | -115.50233 | 28.008 | 298.15 | 0.404 | 14.866 | -4.432 |
MeA.N.Q.F | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 34 | 1,388 | 513 | -104.51795 | 25.015 | 298.15 | 0.544 | 9.954 | -2.968 |
T.T.W.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 34 | 689 | 263 | -105.13202 | 34.553 | 298.15 | 0.539 | 8.279 | -2.468 |
V.Q.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 27 | 1,344 | 203 | -86.30295 | 38.986 | 298.15 | 0.51 | 10.271 | -3.062 |
G.G.G.MeA | C[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N1C | 4 | 34 | 18 | 91 | 21 | -57.63328 | 98.453 | 298.15 | 0.048 | 4.558 | -1.359 |
S.V.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 1,089 | 445 | -96.70167 | 34.863 | 298.15 | 0.326 | 10.36 | -3.089 |
L.Meq.MeN.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 2,820 | 654 | -111.95668 | 14.633 | 298.15 | 0.586 | 12.788 | -3.813 |
C.Men.L.C | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 2,390 | 1,432 | -92.78901 | 17.13 | 298.15 | 0.779 | 11.858 | -3.535 |
F.S.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 2,053 | 680 | -101.92523 | 31.198 | 298.15 | 0.545 | 12.767 | -3.807 |
T.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 2,101 | 623 | -98.84045 | 10.312 | 298.15 | 0.667 | 12.974 | -3.868 |
N.I.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 1,628 | 891 | -96.04007 | 38.101 | 298.15 | 1.009 | 9.661 | -2.881 |
Q.A.A.S | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 25 | 379 | 139 | -80.86577 | 38.26 | 298.15 | 0.496 | 7.937 | -2.366 |
i.F.C.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,758 | 408 | -91.60877 | 10.329 | 298.15 | 0.537 | 12.778 | -3.81 |
T.i.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 71 | 31 | 2,956 | 431 | -99.70916 | 34.348 | 298.15 | 0.517 | 13.905 | -4.146 |
Mel.P.T.F | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 34 | 2,905 | 601 | -104.08581 | 15.043 | 298.15 | 0.546 | 13.322 | -3.972 |
C.P.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N1 | 4 | 52 | 28 | 199 | 127 | -84.26262 | 19.644 | 298.15 | 0.842 | 7.434 | -2.216 |
A.P.T.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 345 | 63 | -86.1947 | 39.39 | 298.15 | 0.405 | 7.574 | -2.258 |
W.Q.n.f | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 75 | 42 | 530 | 405 | -123.98493 | 55.54 | 298.15 | 0.994 | 5.875 | -1.752 |
Mev.Mey.T.T | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 71 | 35 | 3,531 | 481 | -110.07342 | 47.577 | 298.15 | 0.373 | 12.934 | -3.856 |
MeL.t.N.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 33 | 3,045 | 530 | -106.19513 | 57.493 | 298.15 | 0.526 | 12.747 | -3.801 |
F.S.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 53 | 29 | 569 | 424 | -90.22959 | 13.334 | 298.15 | 0.802 | 8.067 | -2.405 |
w.V.N.T | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 2,136 | 970 | -109.83343 | 18.381 | 298.15 | 0.791 | 11.964 | -3.567 |
MeN.T.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 66 | 31 | 2,813 | 663 | -99.86687 | 37.025 | 298.15 | 0.446 | 12.645 | -3.77 |
Mev.Mec.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 75 | 35 | 5,680 | 282 | -107.44221 | 45.068 | 298.15 | 0.447 | 14.266 | -4.253 |
L.F.p.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,930 | 798 | -103.34944 | 6.699 | 298.15 | 0.694 | 12.789 | -3.813 |
W.P.MeA.f | C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 71 | 38 | 1,246 | 366 | -109.98039 | 13.466 | 298.15 | 0.776 | 12.427 | -3.705 |
A.V.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 61 | 27 | 2,025 | 59 | -86.1448 | 26.779 | 298.15 | 0.276 | 14.062 | -4.193 |
y.V.MeG.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 4 | 71 | 38 | 2,153 | 645 | -111.90745 | 33.154 | 298.15 | 0.76 | 11.8 | -3.518 |
W.W.G.f | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N1 | 4 | 75 | 43 | 793 | 655 | -120.9539 | 5.397 | 298.15 | 0.952 | 10.368 | -3.091 |
A.T.W.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 32 | 1,307 | 722 | -97.08297 | 8.569 | 298.15 | 0.79 | 11.893 | -3.546 |
Y.F.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 83 | 43 | 4,916 | 1,598 | -125.38028 | 14.89 | 298.15 | 0.561 | 14.176 | -4.227 |
L.MeG.MeG.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)CN(C)C1=O | 4 | 46 | 22 | 714 | 22 | -70.30632 | 55.624 | 298.15 | 0.375 | 11.025 | -3.287 |
W.p.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 2,710 | 1,826 | -124.06227 | 17.254 | 298.15 | 0.961 | 11.075 | -3.302 |
P.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 44 | 22 | 81 | 15 | -69.29781 | 46.329 | 298.15 | 0.286 | 6.852 | -2.043 |
Q.I.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 36 | 2,392 | 704 | -110.69057 | 51.226 | 298.15 | 0.37 | 11.593 | -3.456 |
T.F.I.W | CC[C@H](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 | 77 | 40 | 1,636 | 613 | -118.22685 | 31.239 | 298.15 | 0.621 | 11.768 | -3.509 |
S.y.W.MeQ | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 4 | 76 | 42 | 2,227 | 1,384 | -125.62847 | 5.404 | 298.15 | 0.767 | 11.565 | -3.448 |
W.Y.T.T | C[C@@H](O)[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 | 73 | 40 | 1,630 | 675 | -120.0381 | 48.433 | 298.15 | 1.128 | 9.791 | -2.919 |
N.P.MeA.Mef | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 64 | 33 | 1,163 | 190 | -100.18032 | 33.843 | 298.15 | 0.348 | 11.241 | -3.352 |
I.Y.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 1,764 | 1,108 | -124.23277 | 16.606 | 298.15 | 0.805 | 11.36 | -3.387 |
I.L.N.MeG | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 29 | 3,396 | 805 | -92.63381 | 30.969 | 298.15 | 0.429 | 13.119 | -3.911 |
MeL.MeN.T.A | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 63 | 30 | 1,307 | 81 | -96.69909 | 49.319 | 298.15 | 0.286 | 12.144 | -3.621 |
L.I.q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 79 | 39 | 4,209 | 2,679 | -118.43536 | 36.319 | 298.15 | 0.48 | 12.392 | -3.695 |
Met.T.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 64 | 31 | 3,056 | 902 | -100.76458 | 19.126 | 298.15 | 0.56 | 12.632 | -3.766 |
F.MeA.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 2,049 | 680 | -111.89214 | 17.779 | 298.15 | 0.59 | 12.633 | -3.766 |
V.V.S.w | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 34 | 1,252 | 371 | -103.33948 | 38.931 | 298.15 | 0.554 | 11.055 | -3.296 |
C.A.C.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 932 | 511 | -80.12424 | 17.258 | 298.15 | 1.012 | 9.065 | -2.703 |
Y.S.P.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 53 | 29 | 333 | 212 | -89.15812 | 10.142 | 298.15 | 0.686 | 8.222 | -2.451 |
f.MeW.N.G | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 68 | 38 | 881 | 445 | -111.15024 | 23.778 | 298.15 | 0.973 | 9.673 | -2.884 |
C.Mey.Mey.MeS | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 39 | 4,067 | 1,167 | -118.7068 | 10.108 | 298.15 | 0.741 | 13.726 | -4.092 |
q.L.P.w | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 38 | 1,529 | 930 | -114.2586 | 21.841 | 298.15 | 0.989 | 10.702 | -3.191 |
L.V.p.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 3,446 | 693 | -94.63689 | 21.158 | 298.15 | 0.488 | 13.869 | -4.135 |
S.G.V.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 44 | 22 | 342 | 27 | -71.2042 | 83.616 | 298.15 | 0.304 | 7.922 | -2.362 |
A.Q.A.W | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 33 | 1,591 | 881 | -99.43379 | 15.933 | 298.15 | 0.728 | 10.221 | -3.047 |
V.Q.P.l | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 31 | 2,887 | 1,112 | -97.96124 | 29.393 | 298.15 | 0.632 | 11.969 | -3.569 |
w.N.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 3,376 | 1,971 | -115.26697 | 34.691 | 298.15 | 0.538 | 12.452 | -3.713 |
N.MeC.Y.Mec | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 4 | 63 | 34 | 1,659 | 511 | -105.42595 | 19.731 | 298.15 | 0.584 | 10.899 | -3.249 |
L.Mev.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 32 | 5,602 | 1,030 | -101.97466 | 32.401 | 298.15 | 0.461 | 14.807 | -4.415 |
S.C.Q.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,081 | 660 | -93.61333 | 27.37 | 298.15 | 0.829 | 9.716 | -2.897 |
MeQ.MeQ.W.MeA | C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 40 | 2,737 | 706 | -121.76198 | 39.53 | 298.15 | 0.49 | 11.409 | -3.402 |
MeV.l.I.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 74 | 33 | 5,231 | 848 | -105.30168 | 26.399 | 298.15 | 0.497 | 14.554 | -4.339 |
C.W.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 1,054 | 727 | -100.3277 | 8.536 | 298.15 | 1.124 | 10.837 | -3.231 |
G.Mel.T.W | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 67 | 34 | 2,699 | 617 | -103.33626 | 16.539 | 298.15 | 0.639 | 13.48 | -4.019 |
Meq.q.N.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 33 | 904 | 582 | -106.52054 | 14.253 | 298.15 | 0.71 | 8.433 | -2.514 |
C.MeG.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N1C | 4 | 57 | 28 | 1,765 | 259 | -89.5465 | 24.214 | 298.15 | 0.338 | 12.181 | -3.632 |
f.P.C.P | O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]12 | 4 | 59 | 31 | 245 | 147 | -92.75976 | 26.535 | 298.15 | 0.971 | 7.266 | -2.166 |
A.p.C.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 46 | 24 | 795 | 401 | -75.78913 | 3.771 | 298.15 | 0.503 | 10.383 | -3.096 |
A.V.F.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,230 | 422 | -107.82827 | 37.005 | 298.15 | 0.647 | 10.965 | -3.269 |
L.N.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 5,583 | 2,550 | -111.59983 | 8.71 | 298.15 | 0.8 | 14.283 | -4.259 |
Y.Q.MeA.f | C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 38 | 2,132 | 669 | -113.82358 | 34.817 | 298.15 | 0.677 | 10.497 | -3.13 |
L.Mei.V.l | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 76 | 32 | 6,832 | 1,387 | -101.97911 | 29.632 | 298.15 | 0.53 | 15.016 | -4.477 |
N.L.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 2,126 | 1,398 | -121.06552 | 19.978 | 298.15 | 0.989 | 11.274 | -3.361 |
Y.c.N.G | NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 53 | 30 | 600 | 399 | -92.67855 | 5.769 | 298.15 | 0.934 | 10.174 | -3.033 |
G.P.Mel.w | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 34 | 1,562 | 373 | -101.43229 | 10.234 | 298.15 | 0.72 | 13.333 | -3.975 |
Q.W.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 37 | 1,122 | 653 | -113.90144 | 13.802 | 298.15 | 0.563 | 9.377 | -2.796 |
S.W.C.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 57 | 32 | 941 | 915 | -97.15485 | 2.999 | 298.15 | 1.169 | 10.885 | -3.245 |
Q.N.N.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 29 | 173 | 173 | -92.95888 | 65.06 | 298.15 | 0.736 | 3.321 | -0.99 |
P.Q.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 1,233 | 661 | -104.46152 | 18.441 | 298.15 | 0.742 | 10.209 | -3.044 |
C.P.MeY.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 860 | 178 | -94.68082 | 10.932 | 298.15 | 0.607 | 11.195 | -3.338 |
MeN.W.MeT.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 82 | 45 | 4,844 | 2,371 | -132.46181 | 9.868 | 298.15 | 0.92 | 13.293 | -3.963 |
F.N.G.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 65 | 37 | 453 | 377 | -107.98522 | 22.526 | 298.15 | 1.268 | 8.587 | -2.56 |
W.C.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 35 | 3,924 | 1,932 | -105.68457 | 7.345 | 298.15 | 0.797 | 14.167 | -4.224 |
s.t.MeY.MeS | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 63 | 33 | 3,079 | 1,093 | -104.62486 | 12.723 | 298.15 | 0.589 | 12.687 | -3.783 |
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