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.P.Q.V.T | CC(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 | 85 | 44 | 1,061 | 522 | -134.33522 | 37.193 | 298.15 | 0.628 | 10.617 | -3.165 |
y.Y.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 46 | 3,754 | 2,054 | -139.97036 | 6.456 | 298.15 | 0.874 | 13.464 | -4.014 |
S.G.G.I.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 58 | 30 | 1,181 | 618 | -96.86577 | 27.888 | 298.15 | 0.83 | 9.683 | -2.887 |
F.C.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 3,800 | 2,273 | -126.56371 | 18.701 | 298.15 | 1.166 | 12.474 | -3.719 |
W.l.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 95 | 46 | 5,472 | 2,629 | -140.77912 | 69.182 | 298.15 | 0.136 | 14.237 | -4.245 |
C.L.P.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 35 | 3,298 | 2,037 | -110.79268 | 4.553 | 298.15 | 0.622 | 13.583 | -4.05 |
F.MeG.N.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 36 | 2,727 | 707 | -110.86495 | 17.235 | 298.15 | 0.561 | 13.252 | -3.951 |
A.MeS.S.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 5 | 64 | 31 | 1,934 | 369 | -100.77033 | 46.761 | 298.15 | 0.345 | 12.126 | -3.615 |
c.Y.V.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 5 | 81 | 40 | 2,629 | 1,587 | -125.26038 | 20.416 | 298.15 | 0.861 | 12.182 | -3.632 |
T.G.N.Q.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 69 | 36 | 854 | 294 | -116.93968 | 43.795 | 298.15 | 0.444 | 9.351 | -2.788 |
P.c.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 53 | 28 | 1,545 | 996 | -88.62891 | 13.87 | 298.15 | 1.312 | 10.506 | -3.132 |
L.F.P.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 40 | 3,179 | 1,180 | -122.43659 | 25.284 | 298.15 | 0.802 | 12.841 | -3.829 |
S.V.I.A.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 70 | 33 | 1,366 | 206 | -107.10635 | 47.857 | 298.15 | 0.309 | 11.833 | -3.528 |
MeQ.MeV.A.F.F | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 45 | 3,554 | 415 | -135.25459 | 35.831 | 298.15 | 0.598 | 14.314 | -4.268 |
V.L.Mev.S.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 85 | 39 | 4,133 | 1,234 | -125.37636 | 73.274 | 298.15 | 0.325 | 12.25 | -3.652 |
p.S.MeV.A.Q | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 71 | 35 | 2,382 | 743 | -111.70047 | 47.182 | 298.15 | 0.74 | 11.088 | -3.306 |
L.w.W.P.Q | CC(C)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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 2,355 | 1,290 | -152.89917 | 10.386 | 298.15 | 0.789 | 11.507 | -3.431 |
G.Q.Met.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 77 | 39 | 1,540 | 457 | -121.26542 | 66.596 | 298.15 | 0.38 | 11.065 | -3.299 |
T.V.C.C.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 38 | 2,264 | 1,306 | -119.00402 | 8.694 | 298.15 | 1.054 | 12.748 | -3.801 |
Mel.C.t.MeA.F | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 39 | 5,638 | 2,395 | -121.18306 | 11.906 | 298.15 | 0.764 | 14.543 | -4.336 |
T.f.Q.W.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 92 | 50 | 698 | 309 | -150.39883 | 15.742 | 298.15 | 0.693 | 9.554 | -2.849 |
T.C.Mes.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 5 | 67 | 35 | 1,036 | 355 | -114.58687 | 30.052 | 298.15 | 0.713 | 10.287 | -3.067 |
MeT.w.G.MeW.F | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 95 | 52 | 2,340 | 1,090 | -150.52685 | 28.742 | 298.15 | 0.684 | 11.768 | -3.509 |
f.I.T.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 1,333 | 467 | -140.23479 | 42.07 | 298.15 | 0.437 | 10.952 | -3.265 |
N.C.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 35 | 5,313 | 2,525 | -111.88883 | 18.608 | 298.15 | 1.202 | 13.309 | -3.968 |
Mey.MeL.W.C.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 100 | 50 | 6,553 | 3,290 | -150.15959 | 5.478 | 298.15 | 0.834 | 15.442 | -4.604 |
V.V.P.C.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 5,169 | 1,825 | -127.01907 | 21.509 | 298.15 | 0.442 | 11.591 | -3.456 |
C.P.G.A.A | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 52 | 27 | 289 | 82 | -85.38239 | 76.858 | 298.15 | 0.451 | 6.398 | -1.908 |
L.T.s.W.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 3,910 | 2,457 | -138.29551 | 15.143 | 298.15 | 0.638 | 13.005 | -3.878 |
Q.G.W.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 39 | 410 | 267 | -117.59867 | 15.418 | 298.15 | 0.606 | 7.928 | -2.364 |
Q.MeV.Q.V.f | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 89 | 44 | 2,654 | 1,042 | -136.36299 | 70.558 | 298.15 | 0.187 | 12.244 | -3.65 |
A.Q.MeC.P.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 42 | 951 | 527 | -127.1773 | 32.269 | 298.15 | 0.696 | 8.945 | -2.667 |
p.f.A.p.C | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 5 | 69 | 36 | 1,787 | 834 | -108.76677 | 8.074 | 298.15 | 1.02 | 11.977 | -3.571 |
a.S.L.Mef.Mef | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 86 | 43 | 5,481 | 1,636 | -129.65015 | 14.371 | 298.15 | 0.664 | 14.596 | -4.352 |
MeG.V.F.T.G | CC(C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 67 | 34 | 1,281 | 294 | -105.26747 | 61.118 | 298.15 | 0.342 | 10.899 | -3.25 |
Y.N.I.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 2,179 | 1,275 | -125.41704 | 11.702 | 298.15 | 0.733 | 11.293 | -3.367 |
MeY.V.N.A.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 37 | 1,725 | 556 | -114.94144 | 29.704 | 298.15 | 0.46 | 11.722 | -3.495 |
V.L.N.N.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 35 | 1,352 | 540 | -111.97237 | 71.933 | 298.15 | 0.237 | 9.738 | -2.903 |
F.Mes.Y.Q.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 5 | 96 | 53 | 919 | 478 | -156.52625 | 17.409 | 298.15 | 0.576 | 8.963 | -2.672 |
F.t.T.Q.N | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 42 | 814 | 313 | -131.83168 | 46.902 | 298.15 | 0.564 | 9.019 | -2.689 |
Mec.A.G.A.s | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 52 | 27 | 982 | 176 | -87.28933 | 24.558 | 298.15 | 0.57 | 10.928 | -3.258 |
Q.F.T.Y.T | 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](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 1,067 | 467 | -141.13343 | 30.877 | 298.15 | 0.53 | 9.957 | -2.969 |
T.C.T.I.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 75 | 37 | 1,689 | 532 | -120.02168 | 59.86 | 298.15 | 0.224 | 11.263 | -3.358 |
MeF.Q.V.N.W | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 94 | 50 | 2,190 | 999 | -149.49243 | 34.865 | 298.15 | 0.541 | 11.511 | -3.432 |
Mec.S.Meq.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 78 | 38 | 4,362 | 2,506 | -123.18513 | 32.177 | 298.15 | 0.625 | 12.533 | -3.737 |
G.L.W.MeF.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 43 | 3,529 | 1,463 | -126.99757 | 24.842 | 298.15 | 0.516 | 12.786 | -3.812 |
S.L.W.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 2,286 | 769 | -138.50748 | 37.418 | 298.15 | 0.468 | 12.22 | -3.643 |
Q.W.f.P.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 53 | 2,612 | 2,276 | -154.62083 | 9.114 | 298.15 | 1.425 | 11.714 | -3.493 |
MeL.W.A.T.S | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 41 | 3,250 | 1,691 | -126.57482 | 63.721 | 298.15 | 0.587 | 10.748 | -3.205 |
Mel.Men.T.A.Y | 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)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 84 | 42 | 3,176 | 946 | -131.67607 | 41.899 | 298.15 | 0.246 | 12.455 | -3.714 |
N.A.V.C.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 58 | 30 | 987 | 457 | -96.05452 | 25.03 | 298.15 | 0.504 | 10.265 | -3.06 |
a.MeT.N.S.c | C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 63 | 33 | 1,523 | 499 | -107.3523 | 11.934 | 298.15 | 0.352 | 10.784 | -3.215 |
T.T.F.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 1,927 | 617 | -126.07229 | 43.506 | 298.15 | 0.299 | 11.567 | -3.449 |
W.I.A.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 89 | 44 | 2,611 | 905 | -134.44254 | 30.535 | 298.15 | 0.467 | 11.391 | -3.396 |
S.N.W.F.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 45 | 508 | 370 | -134.47358 | 29.799 | 298.15 | 1.173 | 7.713 | -2.3 |
Mey.MeW.MeW.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 120 | 63 | 6,974 | 2,353 | -181.26191 | 31.57 | 298.15 | 0.373 | 13.823 | -4.121 |
Mei.Mei.T.I.Met | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 94 | 41 | 6,243 | 976 | -132.43598 | 19.767 | 298.15 | 0.422 | 15.215 | -4.536 |
I.Met.a.V.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 76 | 35 | 2,896 | 607 | -113.44334 | 39.979 | 298.15 | 0.327 | 13.112 | -3.909 |
V.p.p.N.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 68 | 34 | 732 | 197 | -106.62843 | 51.134 | 298.15 | 0.504 | 9.493 | -2.83 |
T.C.P.Meq.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 70 | 36 | 1,716 | 876 | -115.0267 | 39.74 | 298.15 | 0.814 | 8.924 | -2.661 |
Q.Y.L.q.T | CC(C)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](CCC(N)=O)NC1=O | 5 | 88 | 45 | 1,722 | 955 | -141.34336 | 18.45 | 298.15 | 0.438 | 11.708 | -3.491 |
Mey.C.MeC.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 79 | 40 | 5,582 | 2,589 | -125.3366 | 5.269 | 298.15 | 0.757 | 13.618 | -4.06 |
C.W.MeC.N.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 82 | 43 | 4,092 | 1,799 | -131.43202 | 14.056 | 298.15 | 0.751 | 13.416 | -4 |
A.MeV.I.MeV.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 86 | 37 | 6,349 | 292 | -117.97442 | 43.347 | 298.15 | 0.413 | 15.262 | -4.55 |
Mei.MeQ.F.c.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 84 | 42 | 3,453 | 1,482 | -130.83338 | 23.002 | 298.15 | 0.498 | 12.399 | -3.697 |
P.Q.P.n.V | CC(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]2CCCN2C1=O | 5 | 75 | 38 | 694 | 238 | -119.45398 | 15.438 | 298.15 | 0.587 | 10.044 | -2.995 |
L.T.S.F.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 37 | 1,317 | 335 | -115.66845 | 69.984 | 298.15 | 0.305 | 10.357 | -3.088 |
C.MeY.f.MeY.Mew | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 106 | 58 | 3,688 | 1,803 | -168.17719 | 35.089 | 298.15 | 0.75 | 11.757 | -3.505 |
MeI.w.N.G.N | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 43 | 1,194 | 474 | -131.43167 | 21.718 | 298.15 | 0.598 | 11.585 | -3.454 |
T.MeT.MeC.W.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 93 | 50 | 2,703 | 1,408 | -149.28784 | 8.204 | 298.15 | 0.394 | 11.046 | -3.293 |
T.V.P.F.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 46 | 1,086 | 531 | -136.39397 | 67.784 | 298.15 | 0.398 | 9.75 | -2.907 |
MeW.A.C.Y.MeY | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 93 | 51 | 4,988 | 1,958 | -150.12063 | 6.511 | 298.15 | 0.848 | 15.324 | -4.569 |
Y.Y.MeG.MeW.Y | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 5 | 100 | 56 | 3,489 | 1,524 | -162.67347 | 7.832 | 298.15 | 0.82 | 13.944 | -4.157 |
MeA.MeV.V.Q.MeA | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 36 | 2,379 | 100 | -114.97137 | 90.371 | 298.15 | 0.162 | 13.248 | -3.95 |
N.C.V.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 947 | 334 | -115.22156 | 37.599 | 298.15 | 0.342 | 10.559 | -3.148 |
A.T.W.P.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 40 | 746 | 237 | -122.40594 | 27.738 | 298.15 | 0.743 | 10.131 | -3.02 |
T.MeQ.T.w.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 1,437 | 687 | -145.90649 | 28.627 | 298.15 | 0.477 | 10.63 | -3.169 |
MeY.A.i.T.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 2,265 | 839 | -131.67788 | 43.732 | 298.15 | 0.577 | 12.176 | -3.63 |
Y.Y.Y.W.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 107 | 61 | 2,960 | 2,295 | -174.39668 | 14.438 | 298.15 | 1.175 | 11.91 | -3.551 |
Mef.MeG.Men.G.Mec | CN1CC(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 5 | 71 | 37 | 4,345 | 988 | -114.09933 | 14.625 | 298.15 | 0.864 | 13.534 | -4.035 |
F.f.MeQ.L.q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 96 | 49 | 1,352 | 452 | -148.08745 | 36.023 | 298.15 | 0.32 | 11.801 | -3.519 |
I.MeW.C.S.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 90 | 44 | 7,604 | 2,537 | -135.255 | 33.423 | 298.15 | 0.586 | 14.467 | -4.313 |
T.MeL.A.W.T | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 84 | 42 | 4,662 | 1,627 | -129.74484 | 23.027 | 298.15 | 0.711 | 13.945 | -4.158 |
P.T.y.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 41 | 277 | 123 | -128.40305 | 61.47 | 298.15 | 0.675 | 5.983 | -1.784 |
T.S.Q.W.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 43 | 392 | 226 | -132.06669 | 31.343 | 298.15 | 0.798 | 7.161 | -2.135 |
G.T.Y.G.Y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 39 | 1,655 | 1,037 | -118.80616 | 8.987 | 298.15 | 0.918 | 11.729 | -3.497 |
T.I.Q.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 934 | 579 | -129.00748 | 27.048 | 298.15 | 0.458 | 10.526 | -3.138 |
A.Y.V.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 37 | 1,835 | 708 | -115.67854 | 37.003 | 298.15 | 0.306 | 11.408 | -3.401 |
L.MeV.V.F.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 85 | 40 | 9,066 | 3,043 | -123.44818 | 21.679 | 298.15 | 0.913 | 14.835 | -4.423 |
Mei.MeC.F.q.G | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 80 | 40 | 1,956 | 873 | -123.60548 | 42.298 | 298.15 | 0.408 | 11.07 | -3.3 |
T.V.N.C.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 36 | 1,036 | 479 | -116.1206 | 55.788 | 298.15 | 0.583 | 9.159 | -2.731 |
MeF.P.G.S.G | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 5 | 62 | 33 | 530 | 219 | -101.08213 | 18.119 | 298.15 | 0.609 | 8.994 | -2.682 |
G.V.Y.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 34 | 1,836 | 852 | -105.27541 | 26.945 | 298.15 | 0.614 | 11.328 | -3.377 |
N.Y.I.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 42 | 3,996 | 2,271 | -130.85358 | 26.179 | 298.15 | 0.585 | 12.39 | -3.694 |
P.c.Q.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 83 | 39 | 3,163 | 1,191 | -123.55138 | 27.001 | 298.15 | 0.592 | 13.097 | -3.905 |
c.A.MeW.W.Mec | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 86 | 47 | 5,323 | 2,707 | -138.06813 | 16.825 | 298.15 | 1.022 | 13.274 | -3.958 |
T.F.L.MeV.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 86 | 41 | 2,237 | 445 | -126.42434 | 39.318 | 298.15 | 0.361 | 13.025 | -3.883 |
L.Mey.Mey.MeQ.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 101 | 51 | 4,559 | 2,179 | -156.97093 | 32.542 | 298.15 | 0.458 | 13.114 | -3.91 |
S.N.C.F.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 43 | 490 | 286 | -130.8067 | 22.213 | 298.15 | 0.828 | 8.518 | -2.54 |
Mev.Y.P.G.MeS | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 75 | 38 | 1,735 | 281 | -117.83204 | 35.977 | 298.15 | 0.404 | 12.112 | -3.611 |
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