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.G.T.MeY.P | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 79 | 42 | 2,278 | 818 | -126.38737 | 7.234 | 298.15 | 0.719 | 12.868 | -3.836 |
L.f.L.Q.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 98 | 48 | 4,966 | 1,859 | -144.75887 | 47.2 | 298.15 | 0.317 | 13.583 | -4.05 |
Mec.V.T.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 74 | 35 | 5,003 | 2,273 | -112.70659 | 12.896 | 298.15 | 0.926 | 14.053 | -4.19 |
P.N.P.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 35 | 79 | 79 | -109.95224 | 25.434 | 298.15 | 0.787 | 5.358 | -1.597 |
W.L.N.N.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 95 | 52 | 1,329 | 649 | -154.06807 | 8.31 | 298.15 | 0.823 | 12.065 | -3.597 |
G.V.MeY.n.Mey | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 85 | 45 | 1,841 | 365 | -137.07218 | 19.073 | 298.15 | 0.363 | 13.423 | -4.002 |
N.N.MeI.S.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 42 | 505 | 80 | -130.92595 | 38.398 | 298.15 | 0.263 | 10.47 | -3.122 |
V.G.G.MeY.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)CNC1=O | 5 | 71 | 37 | 1,581 | 599 | -114.94006 | 30.573 | 298.15 | 0.473 | 11.605 | -3.46 |
I.V.A.q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 36 | 2,071 | 388 | -114.98246 | 56.755 | 298.15 | 0.394 | 11.964 | -3.567 |
N.S.P.MeG.G | CN1CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C1=O | 5 | 56 | 30 | 249 | 114 | -95.85837 | 34.428 | 298.15 | 0.414 | 5.689 | -1.696 |
t.N.Meq.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 41 | 1,264 | 327 | -132.03989 | 43.342 | 298.15 | 0.411 | 11.238 | -3.351 |
G.P.I.A.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 5 | 64 | 31 | 1,427 | 369 | -98.04968 | 49.447 | 298.15 | 0.535 | 11.003 | -3.28 |
Meq.Mev.Meq.Q.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 95 | 45 | 6,956 | 1,914 | -143.78952 | 39.431 | 298.15 | 0.397 | 13.024 | -3.883 |
S.I.C.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 4,587 | 2,853 | -119.41775 | 9.637 | 298.15 | 1.004 | 13.637 | -4.066 |
MeN.N.V.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC1=O | 5 | 76 | 37 | 2,078 | 611 | -118.30676 | 49.122 | 298.15 | 0.22 | 12.302 | -3.668 |
T.P.Y.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 46 | 2,218 | 1,142 | -139.96636 | 8.143 | 298.15 | 0.498 | 12.959 | -3.864 |
Mef.I.w.MeY.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 111 | 59 | 5,181 | 2,408 | -171.26643 | 17.104 | 298.15 | 0.628 | 13.8 | -4.114 |
Meq.A.F.V.n | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 80 | 41 | 1,973 | 524 | -126.86319 | 29.48 | 298.15 | 0.357 | 11.509 | -3.431 |
A.MeQ.MeQ.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 93 | 47 | 2,594 | 854 | -144.10575 | 64.583 | 298.15 | 0.282 | 11.221 | -3.345 |
Q.W.W.F.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 54 | 711 | 585 | -156.2062 | 21.147 | 298.15 | 1.126 | 8.238 | -2.456 |
T.L.Q.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 40 | 4,375 | 2,139 | -128.70748 | 30.463 | 298.15 | 0.669 | 13.094 | -3.904 |
N.T.P.P.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 33 | 190 | 94 | -104.35377 | 34.686 | 298.15 | 0.484 | 5.91 | -1.762 |
G.L.A.S.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 595 | 192 | -103.20991 | 43.799 | 298.15 | 0.468 | 9.753 | -2.908 |
T.S.T.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 39 | 706 | 323 | -124.71033 | 40.692 | 298.15 | 0.301 | 9.108 | -2.716 |
p.Mes.Mel.W.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 94 | 48 | 4,117 | 1,326 | -142.7222 | 11.915 | 298.15 | 0.487 | 14.754 | -4.399 |
Q.MeL.W.Mec.P | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 46 | 5,485 | 2,782 | -139.84595 | 15.754 | 298.15 | 0.82 | 12.734 | -3.797 |
C.I.S.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 36 | 5,604 | 3,187 | -116.68324 | 24.321 | 298.15 | 0.832 | 13.736 | -4.095 |
S.S.P.C.f | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 67 | 36 | 811 | 656 | -111.56423 | 14.491 | 298.15 | 1.186 | 9.187 | -2.739 |
I.N.I.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 3,060 | 930 | -115.87658 | 59.928 | 298.15 | 0.385 | 11.793 | -3.516 |
I.G.Q.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 73 | 35 | 2,261 | 890 | -111.88426 | 44.468 | 298.15 | 0.452 | 11.505 | -3.43 |
C.W.I.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,282 | 1,346 | -137.98676 | 38.537 | 298.15 | 0.795 | 10.867 | -3.24 |
S.q.Y.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 38 | 1,436 | 1,051 | -119.08558 | 7.108 | 298.15 | 0.815 | 10.739 | -3.202 |
MeW.I.y.MeN.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 104 | 55 | 3,787 | 1,777 | -161.96129 | 44.816 | 298.15 | 0.573 | 12.427 | -3.705 |
q.A.l.V.Q | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 1,230 | 356 | -121.48449 | 88.94 | 298.15 | 0.108 | 11.479 | -3.423 |
Y.Q.V.MeI.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 92 | 44 | 5,631 | 1,859 | -137.10968 | 54.121 | 298.15 | 0.256 | 12.678 | -3.78 |
L.MeL.T.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 82 | 38 | 6,791 | 2,748 | -122.20997 | 35.196 | 298.15 | 0.587 | 13.678 | -4.078 |
Y.S.I.Mef.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 84 | 43 | 3,744 | 1,801 | -130.56253 | 27.879 | 298.15 | 0.804 | 12.233 | -3.647 |
P.L.MeN.Mev.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 86 | 41 | 1,860 | 407 | -129.96592 | 49.331 | 298.15 | 0.259 | 11.894 | -3.546 |
N.L.f.P.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 87 | 45 | 2,850 | 1,465 | -134.24429 | 11.581 | 298.15 | 0.713 | 13.143 | -3.919 |
N.C.G.L.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 40 | 2,010 | 1,273 | -121.85148 | 24.145 | 298.15 | 1.031 | 10.641 | -3.173 |
c.W.q.L.C | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 43 | 1,957 | 1,291 | -131.43807 | 9.437 | 298.15 | 0.965 | 11.12 | -3.315 |
Q.A.W.MeI.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 92 | 45 | 4,043 | 1,913 | -137.60533 | 56.749 | 298.15 | 0.37 | 13.282 | -3.96 |
V.w.W.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 94 | 50 | 2,190 | 1,165 | -147.57534 | 49.079 | 298.15 | 0.284 | 10.428 | -3.109 |
C.N.N.G.C | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 57 | 32 | 387 | 372 | -102.62969 | 19.616 | 298.15 | 0.699 | 6.951 | -2.072 |
Q.I.T.W.P | 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]([C@@H](C)O)NC1=O | 5 | 88 | 45 | 1,524 | 822 | -137.49992 | 25.026 | 298.15 | 0.596 | 11.064 | -3.299 |
I.N.L.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 39 | 5,682 | 2,971 | -125.37428 | 25.693 | 298.15 | 0.569 | 13.886 | -4.14 |
V.A.T.t.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 78 | 40 | 2,934 | 1,473 | -123.41264 | 44.888 | 298.15 | 0.562 | 11.817 | -3.523 |
G.MeI.F.G.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 67 | 34 | 2,211 | 809 | -104.44103 | 14.626 | 298.15 | 0.638 | 12.575 | -3.749 |
C.C.I.L.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 77 | 37 | 2,865 | 1,569 | -118.30513 | 22.148 | 298.15 | 0.723 | 11.811 | -3.521 |
P.Q.P.V.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 34 | 123 | 31 | -106.6272 | 60.052 | 298.15 | 0.22 | 6.117 | -1.824 |
MeL.C.C.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 39 | 3,843 | 1,790 | -124.63296 | 40.562 | 298.15 | 0.471 | 12.192 | -3.635 |
A.Y.T.MeV.N | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 78 | 40 | 4,396 | 1,095 | -125.34351 | 13.785 | 298.15 | 0.482 | 12.608 | -3.759 |
Y.P.F.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 1,607 | 968 | -148.12405 | 32.741 | 298.15 | 0.757 | 11.637 | -3.469 |
Y.W.N.G.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 77 | 44 | 389 | 320 | -132.13724 | 25.552 | 298.15 | 0.961 | 7.306 | -2.178 |
Q.I.I.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 83 | 40 | 2,464 | 1,066 | -128.70287 | 50.769 | 298.15 | 0.283 | 11.98 | -3.572 |
MeF.MeF.V.T.MeG | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 43 | 4,034 | 756 | -129.65476 | 32.343 | 298.15 | 0.259 | 13.558 | -4.042 |
w.F.P.G.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 5 | 72 | 40 | 458 | 345 | -116.4862 | 10.686 | 298.15 | 0.868 | 8.731 | -2.603 |
A.F.G.Y.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 1,244 | 651 | -117.89963 | 34.027 | 298.15 | 0.474 | 10.549 | -3.145 |
N.V.Q.MeT.MeW | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 47 | 2,433 | 754 | -145.00609 | 31.979 | 298.15 | 0.531 | 12.363 | -3.686 |
Mel.T.G.Q.S | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 71 | 35 | 1,222 | 403 | -113.61063 | 40.601 | 298.15 | 0.415 | 10.952 | -3.265 |
MeY.N.Mev.Y.P | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 92 | 48 | 2,825 | 667 | -145.56765 | 32.094 | 298.15 | 0.355 | 11.874 | -3.54 |
L.G.V.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 76 | 38 | 2,922 | 1,457 | -117.19538 | 18.593 | 298.15 | 0.647 | 12.728 | -3.795 |
n.i.i.T.C | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 77 | 37 | 3,721 | 1,825 | -119.12319 | 25.811 | 298.15 | 0.798 | 12.791 | -3.814 |
l.Mey.MeL.V.Meq | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 101 | 47 | 11,102 | 3,745 | -146.60321 | 47.128 | 298.15 | 0.633 | 13.427 | -4.003 |
N.T.Y.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 42 | 2,581 | 1,059 | -130.66782 | 36.048 | 298.15 | 0.751 | 11.295 | -3.367 |
a.W.F.n.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 45 | 1,524 | 968 | -132.48958 | 13.876 | 298.15 | 0.92 | 10.565 | -3.15 |
MeY.MeN.L.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 81 | 41 | 3,994 | 1,432 | -128.50123 | 12.635 | 298.15 | 0.758 | 13.468 | -4.016 |
A.Mew.S.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 5 | 78 | 40 | 4,174 | 1,489 | -123.40264 | 22.885 | 298.15 | 0.678 | 14.395 | -4.292 |
W.Q.C.V.N | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 1,109 | 523 | -134.68523 | 20.155 | 298.15 | 0.622 | 9.632 | -2.872 |
f.s.MeG.l.Q | CC(C)C[C@H]1NC(=O)CN(C)C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 39 | 4,128 | 2,299 | -121.26372 | 9.488 | 298.15 | 0.757 | 13.354 | -3.982 |
A.s.V.a.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 66 | 31 | 2,674 | 779 | -99.88039 | 17.755 | 298.15 | 0.492 | 13.175 | -3.928 |
G.W.Y.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 78 | 42 | 2,386 | 1,653 | -124.73971 | 8.479 | 298.15 | 0.829 | 12.251 | -3.653 |
Mev.T.P.T.Q | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 78 | 38 | 1,216 | 393 | -122.10229 | 66.168 | 298.15 | 0.3 | 10.601 | -3.161 |
L.A.L.MeY.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 89 | 43 | 5,524 | 2,653 | -133.94336 | 32.812 | 298.15 | 0.565 | 13.765 | -4.104 |
A.MeI.q.Met.p | CC[C@H](C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1C | 5 | 80 | 38 | 3,001 | 298 | -121.19501 | 65.858 | 298.15 | 0.287 | 12.108 | -3.61 |
W.Met.P.F.C | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 86 | 46 | 2,638 | 1,665 | -136.4682 | 9.021 | 298.15 | 0.78 | 11.963 | -3.567 |
MeQ.L.L.W.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 51 | 4,107 | 1,485 | -152.49596 | 48.414 | 298.15 | 0.27 | 13.317 | -3.97 |
V.A.N.C.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 61 | 31 | 1,878 | 763 | -99.22182 | 23.881 | 298.15 | 0.757 | 11.672 | -3.48 |
G.V.I.G.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 66 | 32 | 1,174 | 292 | -102.30674 | 57.498 | 298.15 | 0.51 | 10.62 | -3.166 |
Y.W.A.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 2,431 | 1,510 | -135.13916 | 29.826 | 298.15 | 0.739 | 11.864 | -3.537 |
S.P.MeS.W.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CO | 5 | 74 | 40 | 975 | 694 | -123.28887 | 23.631 | 298.15 | 1.082 | 8.676 | -2.587 |
Y.V.W.MeG.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 49 | 3,535 | 1,767 | -142.79849 | 12.982 | 298.15 | 0.832 | 13.313 | -3.969 |
G.Mew.Mev.G.Mev | CC(C)[C@@H]1C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 79 | 39 | 3,980 | 927 | -118.43663 | 27.911 | 298.15 | 0.51 | 14.546 | -4.337 |
MeC.V.L.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 39 | 3,793 | 1,413 | -124.55984 | 30.635 | 298.15 | 0.476 | 13.627 | -4.063 |
S.T.V.C.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 1,344 | 682 | -113.68792 | 12.46 | 298.15 | 0.53 | 10.277 | -3.064 |
Mel.Men.MeS.MeC.F | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 43 | 5,146 | 1,283 | -134.00524 | 19.025 | 298.15 | 0.563 | 14.269 | -4.254 |
N.Q.S.G.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 60 | 33 | 263 | 261 | -107.43017 | 15.314 | 298.15 | 0.91 | 6.778 | -2.021 |
A.l.V.Mec.G | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 66 | 31 | 3,150 | 996 | -99.0611 | 26.567 | 298.15 | 0.411 | 12.474 | -3.719 |
N.S.G.I.Mes | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 65 | 33 | 4,433 | 1,797 | -107.26363 | 7.169 | 298.15 | 0.731 | 12.922 | -3.853 |
A.P.MeW.Mef.G | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 43 | 2,127 | 703 | -125.98228 | 20.634 | 298.15 | 0.53 | 12.38 | -3.691 |
N.MeW.G.Y.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 80 | 45 | 515 | 294 | -134.4829 | 56.457 | 298.15 | 0.695 | 7.023 | -2.094 |
W.S.N.G.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 67 | 38 | 173 | 171 | -117.23476 | 21.382 | 298.15 | 0.85 | 5.914 | -1.763 |
A.Mev.Q.A.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 73 | 36 | 693 | 83 | -115.14723 | 92.053 | 298.15 | 0.131 | 10.403 | -3.102 |
F.F.W.MeA.W | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 101 | 56 | 2,735 | 1,388 | -158.1869 | 24.284 | 298.15 | 0.881 | 12.579 | -3.75 |
MeG.N.MeY.Mei.MeL | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 92 | 44 | 10,146 | 1,697 | -137.10474 | 0.833 | 298.15 | 0.834 | 16.672 | -4.971 |
A.Mew.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 47 | 3,820 | 1,855 | -141.4765 | 43.027 | 298.15 | 0.678 | 12.544 | -3.74 |
A.I.T.A.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 64 | 31 | 2,502 | 877 | -99.95958 | 31.182 | 298.15 | 0.699 | 12.214 | -3.642 |
Q.T.Y.F.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 45 | 867 | 547 | -137.96257 | 25.714 | 298.15 | 0.438 | 8.927 | -2.662 |
I.L.I.MeA.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 37 | 5,001 | 1,393 | -116.96639 | 30.743 | 298.15 | 0.496 | 14.669 | -4.374 |
F.L.G.W.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 94 | 51 | 3,778 | 2,548 | -146.46227 | 17.635 | 298.15 | 1.009 | 12.569 | -3.747 |
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