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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mef.MeQ.W.MeQ.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 106 | 54 | 4,711 | 2,561 | -162.15469 | 79.774 | 298.15 | 0.245 | 12.181 | -3.632 |
N.i.i.Q.p | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 83 | 40 | 857 | 318 | -126.80194 | 56.261 | 298.15 | 0.268 | 10.331 | -3.08 |
Mev.Men.MeF.Y.Y | CC(C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 101 | 53 | 3,644 | 1,131 | -158.29049 | 22.186 | 298.15 | 0.713 | 14.271 | -4.255 |
W.Met.S.Met.c | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 80 | 42 | 2,873 | 1,580 | -130.71868 | 12.494 | 298.15 | 0.583 | 12.479 | -3.721 |
G.Q.A.MeG.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 5 | 58 | 31 | 453 | 155 | -99.30659 | 78.676 | 298.15 | 0.484 | 6.463 | -1.927 |
S.Y.C.V.MeG | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 5 | 69 | 36 | 2,499 | 1,354 | -112.58612 | 13.269 | 298.15 | 0.652 | 12.242 | -3.65 |
I.S.W.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 44 | 1,327 | 824 | -134.32923 | 16.863 | 298.15 | 0.661 | 10.117 | -3.016 |
C.T.F.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,400 | 703 | -124.51164 | 67.417 | 298.15 | 0.552 | 9.684 | -2.887 |
P.w.MeS.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 95 | 50 | 1,934 | 871 | -147.29677 | 15.019 | 298.15 | 0.61 | 12.121 | -3.614 |
Mes.Men.s.Meq.p | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 76 | 39 | 2,054 | 586 | -125.4144 | 29.574 | 298.15 | 0.409 | 10.338 | -3.082 |
V.W.G.T.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 38 | 2,477 | 1,383 | -116.25414 | 18.188 | 298.15 | 0.802 | 11.812 | -3.522 |
Mev.C.L.MeY.MeG | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 83 | 40 | 4,078 | 826 | -124.35681 | 16.706 | 298.15 | 0.551 | 14.601 | -4.353 |
C.Q.S.Mey.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 83 | 45 | 1,504 | 888 | -137.14235 | 10.154 | 298.15 | 0.649 | 10.847 | -3.234 |
Y.V.MeS.T.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 82 | 42 | 2,234 | 1,049 | -132.57477 | 31.973 | 298.15 | 0.468 | 11.41 | -3.402 |
y.Y.MeT.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 2,957 | 1,186 | -134.64406 | 20.598 | 298.15 | 0.694 | 12.403 | -3.698 |
I.C.V.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 34 | 2,456 | 959 | -107.631 | 26.238 | 298.15 | 0.64 | 11.804 | -3.519 |
C.C.W.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 2,238 | 1,588 | -118.60063 | 23.767 | 298.15 | 0.827 | 11.765 | -3.508 |
T.N.Y.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 40 | 1,125 | 570 | -126.32136 | 13.238 | 298.15 | 0.751 | 10.664 | -3.179 |
T.I.P.Mef.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 41 | 1,917 | 358 | -125.40908 | 20.333 | 298.15 | 0.551 | 13.252 | -3.951 |
L.Y.w.V.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 48 | 4,644 | 2,648 | -143.74732 | 54.113 | 298.15 | 0.304 | 13.054 | -3.892 |
I.G.Y.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 68 | 35 | 1,771 | 792 | -107.4322 | 12.083 | 298.15 | 0.729 | 12.146 | -3.621 |
Q.S.F.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 747 | 205 | -118.09875 | 42.298 | 298.15 | 0.215 | 10.353 | -3.087 |
G.W.S.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 72 | 38 | 2,483 | 1,727 | -116.24904 | 9.736 | 298.15 | 1.026 | 11.93 | -3.557 |
Mec.N.Q.A.Mec | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 69 | 36 | 2,148 | 790 | -115.29647 | 20.623 | 298.15 | 0.729 | 11.62 | -3.464 |
L.P.P.A.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 34 | 2,883 | 393 | -107.36097 | 23.649 | 298.15 | 0.756 | 12.675 | -3.779 |
MeQ.I.F.C.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 45 | 2,194 | 903 | -139.60584 | 36.773 | 298.15 | 0.335 | 11.761 | -3.506 |
Mey.W.Mes.MeC.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 87 | 47 | 2,894 | 1,348 | -142.45022 | 13.028 | 298.15 | 0.657 | 12.474 | -3.719 |
Y.N.Y.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 44 | 895 | 705 | -134.06768 | 12.834 | 298.15 | 0.941 | 9.415 | -2.807 |
Q.G.I.MeW.MeF | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 93 | 48 | 3,812 | 1,577 | -142.9923 | 48.715 | 298.15 | 0.625 | 12.647 | -3.771 |
f.Q.c.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 91 | 48 | 1,418 | 625 | -143.0808 | 20.928 | 298.15 | 0.742 | 10.689 | -3.187 |
N.MeT.V.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 2,304 | 689 | -119.12415 | 12.292 | 298.15 | 0.589 | 13.412 | -3.999 |
L.V.F.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 36 | 3,177 | 1,443 | -110.77998 | 11.755 | 298.15 | 0.598 | 12.721 | -3.793 |
Mev.Q.F.T.W | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 49 | 1,472 | 509 | -147.06623 | 44.405 | 298.15 | 0.569 | 11.201 | -3.34 |
A.Y.Mel.T.n | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 81 | 41 | 6,456 | 3,179 | -128.5093 | 10.423 | 298.15 | 0.789 | 14.111 | -4.207 |
Y.S.N.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 40 | 1,280 | 690 | -126.23753 | 18.734 | 298.15 | 0.734 | 10.363 | -3.09 |
T.W.I.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 78 | 40 | 3,158 | 1,346 | -122.58975 | 15.041 | 298.15 | 0.805 | 12.808 | -3.819 |
y.N.W.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 47 | 692 | 397 | -141.64242 | 41.279 | 298.15 | 0.444 | 8.984 | -2.679 |
n.MeT.W.s.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 83 | 45 | 1,408 | 751 | -139.56661 | 20.018 | 298.15 | 0.799 | 10.236 | -3.052 |
G.l.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)CNC1=O | 5 | 76 | 36 | 767 | 121 | -113.97124 | 39.727 | 298.15 | 0.398 | 11.575 | -3.451 |
L.N.Mel.W.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 46 | 4,379 | 2,065 | -139.76721 | 53.784 | 298.15 | 0.323 | 12.086 | -3.603 |
N.F.MeS.MeW.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 48 | 2,693 | 876 | -144.79084 | 43.664 | 298.15 | 0.409 | 11.041 | -3.292 |
C.V.L.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 41 | 8,960 | 4,749 | -127.52308 | 14.639 | 298.15 | 1.002 | 15.017 | -4.477 |
Q.y.P.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 88 | 45 | 3,794 | 2,345 | -139.43393 | 16.554 | 298.15 | 0.754 | 12.643 | -3.77 |
Mef.MeF.Q.T.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 101 | 53 | 3,657 | 1,274 | -158.28372 | 39.4 | 298.15 | 0.633 | 12.993 | -3.874 |
L.G.Q.F.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 90 | 47 | 1,977 | 868 | -139.83103 | 20.107 | 298.15 | 0.563 | 12.187 | -3.634 |
A.Men.N.N.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 79 | 44 | 510 | 177 | -134.76895 | 44.15 | 298.15 | 0.8 | 8.67 | -2.585 |
W.P.P.N.F | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 47 | 505 | 414 | -137.81658 | 10.113 | 298.15 | 0.869 | 8.837 | -2.635 |
V.Mef.W.Mew.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 97 | 52 | 3,886 | 1,243 | -149.63053 | 27.591 | 298.15 | 0.451 | 12.025 | -3.585 |
Y.W.W.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 53 | 1,973 | 1,544 | -154.68696 | 12.476 | 298.15 | 1.078 | 11.302 | -3.37 |
L.V.Y.P.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 97 | 49 | 5,609 | 1,853 | -145.90367 | 2.933 | 298.15 | 0.807 | 14.808 | -4.415 |
V.MeA.S.a.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 69 | 32 | 2,297 | 527 | -103.04623 | 44.563 | 298.15 | 0.314 | 12.569 | -3.747 |
L.Mes.Q.T.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 78 | 38 | 3,955 | 1,560 | -123.18667 | 7.682 | 298.15 | 0.601 | 13.865 | -4.134 |
A.L.N.P.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 2,206 | 726 | -108.53079 | 8.869 | 298.15 | 0.892 | 12.168 | -3.628 |
V.A.y.Y.Mes | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 82 | 43 | 3,876 | 1,299 | -131.47734 | 14.902 | 298.15 | 0.829 | 12.953 | -3.862 |
c.MeT.L.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 86 | 41 | 2,940 | 1,241 | -127.51606 | 48.881 | 298.15 | 0.518 | 12.393 | -3.695 |
Men.N.A.MeV.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 79 | 38 | 1,755 | 305 | -121.46108 | 40.871 | 298.15 | 0.334 | 12.261 | -3.656 |
N.F.P.L.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 41 | 508 | 114 | -124.68229 | 53.79 | 298.15 | 0.564 | 8.865 | -2.643 |
W.V.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 47 | 5,218 | 3,507 | -140.65618 | 14.28 | 298.15 | 0.814 | 12.73 | -3.796 |
Mec.t.Y.n.S | C[C@H](O)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 40 | 2,493 | 1,552 | -126.31701 | 20.801 | 298.15 | 0.821 | 10.961 | -3.268 |
MeW.N.T.Y.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 50 | 2,117 | 1,107 | -151.30317 | 19.967 | 298.15 | 0.84 | 11.52 | -3.435 |
Q.T.C.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 41 | 686 | 327 | -127.84378 | 34.491 | 298.15 | 0.565 | 7.568 | -2.256 |
MeY.W.L.T.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 92 | 48 | 3,065 | 1,654 | -144.72432 | 26.189 | 298.15 | 0.773 | 12.455 | -3.713 |
V.P.MeV.A.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 33 | 1,603 | 80 | -105.1994 | 79.726 | 298.15 | 0.258 | 11.46 | -3.417 |
P.Men.P.C.C | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 67 | 35 | 1,260 | 682 | -109.94721 | 7.08 | 298.15 | 0.737 | 9.913 | -2.955 |
W.L.P.MeC.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](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 43 | 1,929 | 633 | -131.08676 | 23.417 | 298.15 | 0.699 | 12.104 | -3.609 |
C.V.L.y.F | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 44 | 3,728 | 2,177 | -132.91699 | 13.87 | 298.15 | 0.594 | 13.333 | -3.975 |
MeA.P.MeT.N.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 69 | 35 | 1,692 | 548 | -112.58859 | 59.223 | 298.15 | 0.24 | 9.363 | -2.792 |
G.G.F.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 5 | 60 | 31 | 1,478 | 740 | -94.86003 | 10.665 | 298.15 | 0.735 | 12.285 | -3.663 |
c.t.Y.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 76 | 41 | 2,702 | 1,256 | -124.31462 | 8.355 | 298.15 | 0.872 | 12.789 | -3.813 |
A.Q.n.MeF.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 312 | 54 | -125.85832 | 48.296 | 298.15 | 0.246 | 8.102 | -2.416 |
MeC.A.Q.P.q | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 37 | 1,148 | 545 | -117.37934 | 28.589 | 298.15 | 0.922 | 9.94 | -2.964 |
F.P.V.C.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 68 | 35 | 1,084 | 248 | -106.60447 | 13.303 | 298.15 | 0.653 | 11.438 | -3.41 |
C.P.Q.A.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 35 | 231 | 182 | -111.04009 | 40.158 | 298.15 | 0.511 | 5.709 | -1.702 |
a.T.Mef.q.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O | 5 | 80 | 40 | 2,756 | 900 | -124.43579 | 66.353 | 298.15 | 0.399 | 11.212 | -3.343 |
W.V.w.Q.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 48 | 247 | 92 | -141.24716 | 35.779 | 298.15 | 0.699 | 8.747 | -2.608 |
T.V.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 1,675 | 399 | -107.11789 | 76.55 | 298.15 | 0.336 | 10.577 | -3.154 |
Mei.V.N.MeS.MeS | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 80 | 38 | 4,699 | 884 | -123.09994 | 26.346 | 298.15 | 0.766 | 14.063 | -4.193 |
F.F.Y.Mef.y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 105 | 58 | 3,351 | 1,803 | -165.74361 | 8.841 | 298.15 | 0.757 | 12.852 | -3.832 |
Q.T.C.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 2,996 | 1,480 | -120.02044 | 19.052 | 298.15 | 0.809 | 11.384 | -3.394 |
C.F.S.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 36 | 1,106 | 560 | -112.6578 | 9.086 | 298.15 | 0.709 | 10.34 | -3.083 |
W.q.N.q.Y | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 52 | 371 | 298 | -156.91104 | 24.636 | 298.15 | 1.034 | 7.624 | -2.273 |
N.I.T.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 38 | 1,301 | 278 | -122.37436 | 36.51 | 298.15 | 0.629 | 12.306 | -3.669 |
P.Y.s.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 67 | 36 | 1,234 | 655 | -111.57975 | 7.306 | 298.15 | 0.815 | 10.682 | -3.185 |
G.G.W.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 5 | 63 | 36 | 343 | 342 | -109.99892 | 18.571 | 298.15 | 1.023 | 6.774 | -2.02 |
MeW.P.s.Mec.Mef | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1 | 5 | 89 | 47 | 2,075 | 384 | -139.62575 | 29.144 | 298.15 | 0.542 | 11.824 | -3.525 |
Mew.V.A.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 83 | 41 | 5,995 | 2,036 | -124.85898 | 15.579 | 298.15 | 0.791 | 14.146 | -4.218 |
t.W.s.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 85 | 44 | 2,107 | 1,111 | -136.24277 | 36.389 | 298.15 | 0.482 | 10.927 | -3.258 |
F.W.Q.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 50 | 240 | 204 | -148.48485 | 20.081 | 298.15 | 0.811 | 7.281 | -2.171 |
V.Y.P.W.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 1,933 | 828 | -137.30149 | 9.671 | 298.15 | 0.772 | 12.322 | -3.674 |
V.V.MeG.F.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 4,524 | 1,364 | -126.50189 | 10.837 | 298.15 | 0.701 | 14.034 | -4.184 |
S.I.Mew.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 85 | 44 | 2,420 | 1,074 | -135.4149 | 14.839 | 298.15 | 0.643 | 11.79 | -3.515 |
A.P.Q.N.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 41 | 1,631 | 556 | -125.84934 | 43.46 | 298.15 | 0.74 | 9.765 | -2.911 |
G.T.Q.N.N | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 36 | 73 | 37 | -116.20707 | 57.138 | 298.15 | 0.214 | 4.013 | -1.196 |
P.G.F.L.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 74 | 37 | 3,013 | 1,408 | -113.75939 | 18.684 | 298.15 | 0.605 | 12.114 | -3.612 |
Meq.W.MeC.F.MeF | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 5 | 101 | 54 | 3,449 | 1,691 | -157.96435 | 15.777 | 298.15 | 0.661 | 12.354 | -3.683 |
s.MeV.I.c.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 74 | 35 | 3,073 | 1,530 | -113.52099 | 34.651 | 298.15 | 0.555 | 12.313 | -3.671 |
MeN.T.Q.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 39 | 676 | 139 | -125.42961 | 44.188 | 298.15 | 0.628 | 10.2 | -3.041 |
MeV.L.P.l.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 38 | 6,280 | 1,244 | -121.04103 | 38.018 | 298.15 | 0.534 | 14.257 | -4.251 |
T.V.F.MeA.Men | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 2,413 | 465 | -124.43363 | 21.761 | 298.15 | 0.268 | 14.121 | -4.21 |
P.P.T.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 34 | 416 | 128 | -108.3407 | 42.533 | 298.15 | 0.385 | 7.115 | -2.121 |
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