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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.P.A.F.F.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 52 | 1,121 | 319 | -156.75097 | 22.42 | 298.15 | 0.671 | 9.792 | -2.919 |
Y.I.L.W.P.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 116 | 57 | 6,546 | 1,935 | -171.40549 | 46.945 | 298.15 | 0.543 | 14.14 | -4.216 |
L.P.Y.S.P.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 93 | 47 | 2,730 | 1,567 | -144.48866 | 12.516 | 298.15 | 1.081 | 12.322 | -3.674 |
W.F.W.Q.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 126 | 71 | 627 | 486 | -204.4315 | 12.401 | 298.15 | 1.184 | 9.492 | -2.83 |
Met.A.MeW.P.C.N | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 93 | 49 | 3,906 | 1,470 | -150.41234 | 18.787 | 298.15 | 0.449 | 12.617 | -3.762 |
L.P.Y.A.F.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 49 | 2,066 | 1,021 | -148.72947 | 31.777 | 298.15 | 0.65 | 11.83 | -3.527 |
I.w.w.Y.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 60 | 1,860 | 650 | -176.95125 | 37.391 | 298.15 | 0.35 | 12.33 | -3.676 |
Q.Y.C.MeY.P.N | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 101 | 55 | 1,424 | 848 | -168.14521 | 16.559 | 298.15 | 0.823 | 9.887 | -2.948 |
Mey.I.V.N.Mey.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 53 | 2,855 | 1,020 | -162.5766 | 37.91 | 298.15 | 0.509 | 12.988 | -3.872 |
Q.G.n.n.F.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 94 | 49 | 1,799 | 586 | -152.52476 | 29.88 | 298.15 | 0.512 | 11 | -3.28 |
N.I.C.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 85 | 42 | 2,670 | 1,389 | -135.20198 | 29.419 | 298.15 | 0.508 | 11.359 | -3.387 |
F.MeT.F.f.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 116 | 60 | 3,732 | 1,258 | -175.43897 | 34.643 | 298.15 | 0.36 | 12.589 | -3.753 |
t.G.MeW.c.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 85 | 44 | 768 | 260 | -135.42414 | 58.758 | 298.15 | 0.409 | 10.073 | -3.003 |
Mel.F.P.c.MeF.c | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N1C | 6 | 101 | 51 | 7,371 | 4,242 | -153.40702 | 22.595 | 298.15 | 0.671 | 12.889 | -3.843 |
y.W.Mew.MeT.P.Mew | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 130 | 71 | 3,004 | 920 | -204.89334 | 14.657 | 298.15 | 0.604 | 12.898 | -3.846 |
F.Q.V.C.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 55 | 3,498 | 1,204 | -165.41515 | 33.034 | 298.15 | 0.542 | 12.771 | -3.808 |
T.T.S.MeI.V.a | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 87 | 41 | 2,811 | 629 | -133.51509 | 67.431 | 298.15 | 0.334 | 10.702 | -3.191 |
f.Mew.Mew.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 119 | 61 | 4,320 | 1,427 | -178.29949 | 64.519 | 298.15 | 0.31 | 13.269 | -3.956 |
V.Y.A.N.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 54 | 2,126 | 1,032 | -163.07635 | 55.564 | 298.15 | 0.475 | 11.776 | -3.511 |
MeF.Mev.C.S.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 94 | 46 | 4,793 | 1,910 | -143.59415 | 22.936 | 298.15 | 0.802 | 13.253 | -3.951 |
I.N.P.L.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 46 | 3,944 | 1,109 | -146.71052 | 84.506 | 298.15 | 0.12 | 13.975 | -4.167 |
I.V.W.F.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 109 | 54 | 4,554 | 2,115 | -162.08378 | 48.135 | 298.15 | 0.248 | 13.56 | -4.043 |
Mey.s.Mes.c.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 99 | 50 | 1,974 | 694 | -158.14719 | 59.839 | 298.15 | 0.336 | 11.845 | -3.531 |
Mec.P.L.P.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)CNC1=O | 6 | 87 | 41 | 3,216 | 933 | -128.88022 | 23.562 | 298.15 | 0.673 | 11.672 | -3.48 |
A.A.Q.I.P.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 77 | 38 | 1,282 | 393 | -120.47049 | 49.449 | 298.15 | 0.422 | 10.284 | -3.066 |
A.L.F.I.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 103 | 52 | 5,883 | 2,408 | -155.74907 | 5.97 | 298.15 | 0.702 | 14.701 | -4.383 |
N.Q.s.w.w.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 107 | 59 | 1,150 | 569 | -178.20934 | 22.128 | 298.15 | 0.799 | 10.038 | -2.993 |
a.Mes.MeV.L.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 6 | 95 | 44 | 4,524 | 668 | -141.37586 | 46.888 | 298.15 | 0.291 | 13.916 | -4.149 |
P.W.V.L.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 100 | 50 | 2,285 | 366 | -152.61267 | 61.177 | 298.15 | 0.441 | 12.457 | -3.714 |
MeF.c.T.T.Mey.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 100 | 53 | 2,529 | 1,030 | -163.54761 | 6.958 | 298.15 | 0.567 | 12.826 | -3.824 |
S.W.F.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 83 | 46 | 906 | 529 | -137.64812 | 18.808 | 298.15 | 0.815 | 9.61 | -2.865 |
F.N.MeS.MeI.MeL.L | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 111 | 52 | 7,719 | 1,850 | -162.58625 | 22.274 | 298.15 | 0.391 | 14.104 | -4.205 |
P.G.Y.C.MeF.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 6 | 87 | 47 | 858 | 544 | -142.467 | 33.129 | 298.15 | 0.612 | 9.004 | -2.685 |
A.L.F.P.A.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 87 | 44 | 1,438 | 426 | -135.36165 | 52.571 | 298.15 | 0.358 | 11.622 | -3.465 |
Q.C.Mel.a.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 48 | 4,156 | 1,259 | -149.11783 | 57.86 | 298.15 | 0.343 | 13.284 | -3.961 |
F.G.P.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 44 | 4,452 | 2,363 | -136.08951 | 9.749 | 298.15 | 0.91 | 13.719 | -4.09 |
W.MeN.A.L.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 103 | 51 | 2,604 | 946 | -157.68417 | 28.598 | 298.15 | 0.409 | 12.23 | -3.646 |
Mef.L.G.MeG.P.A | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)CNC1=O | 6 | 83 | 41 | 2,930 | 690 | -125.69424 | 36.153 | 298.15 | 0.557 | 12.202 | -3.638 |
V.N.MeF.F.Y.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 101 | 54 | 1,258 | 252 | -160.72799 | 78.123 | 298.15 | 0.093 | 9.886 | -2.948 |
Y.V.A.Mev.MeF.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 6 | 100 | 50 | 4,118 | 1,457 | -152.08055 | 35.649 | 298.15 | 0.699 | 13.3 | -3.965 |
I.V.W.L.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 109 | 55 | 5,131 | 1,623 | -163.41289 | 13.656 | 298.15 | 0.672 | 13.669 | -4.075 |
Q.T.V.P.N.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 85 | 43 | 1,015 | 298 | -137.36689 | 79.721 | 298.15 | 0.33 | 10.285 | -3.066 |
F.I.I.N.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 103 | 52 | 2,747 | 460 | -157.66971 | 24.602 | 298.15 | 0.657 | 13.69 | -4.082 |
Q.P.V.Met.L.N | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 47 | 2,905 | 522 | -150.03456 | 39.729 | 298.15 | 0.351 | 13.037 | -3.887 |
MeQ.MeV.N.MeQ.G.T | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 6 | 94 | 47 | 2,095 | 224 | -151.20735 | 74.774 | 298.15 | 0.304 | 11.69 | -3.485 |
t.l.N.W.N.l | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 104 | 53 | 2,740 | 657 | -164.18247 | 44.561 | 298.15 | 0.251 | 13.357 | -3.983 |
Men.Mel.N.V.n.F | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 103 | 52 | 2,721 | 337 | -162.02969 | 56.047 | 298.15 | 0.259 | 13.361 | -3.984 |
Meq.W.Meq.S.l.S | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=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](CO)NC1=O | 6 | 105 | 54 | 2,791 | 918 | -168.23868 | 46.068 | 298.15 | 0.486 | 11.895 | -3.547 |
W.Mes.MeA.W.F.Y | C[C@H]1C(=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](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N1C | 6 | 116 | 64 | 3,637 | 1,772 | -185.49471 | 29.235 | 298.15 | 0.578 | 11.604 | -3.46 |
A.T.T.S.MeV.C | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 79 | 39 | 3,303 | 1,315 | -127.25779 | 33.939 | 298.15 | 0.566 | 12.13 | -3.616 |
i.Mev.Q.P.Mel.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 6 | 110 | 49 | 7,569 | 1,360 | -155.30811 | 93.032 | 298.15 | 0.044 | 15.753 | -4.697 |
Mew.V.Meq.A.MeF.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 112 | 56 | 4,452 | 1,213 | -168.49285 | 63.98 | 298.15 | 0.233 | 12.906 | -3.848 |
a.Y.W.W.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 6 | 108 | 58 | 1,814 | 593 | -169.71912 | 47.75 | 298.15 | 0.266 | 11.392 | -3.397 |
T.Q.T.Q.A.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 6 | 94 | 46 | 2,521 | 491 | -148.78286 | 50.062 | 298.15 | 0.371 | 11.897 | -3.547 |
F.S.q.MeF.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 94 | 49 | 798 | 308 | -148.9879 | 28.175 | 298.15 | 0.359 | 10.662 | -3.179 |
Y.A.Q.T.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 92 | 47 | 1,577 | 771 | -147.76355 | 43.363 | 298.15 | 0.512 | 11.785 | -3.514 |
I.P.MeA.F.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 45 | 2,775 | 772 | -140.15671 | 25.659 | 298.15 | 0.592 | 12.56 | -3.745 |
N.w.P.c.f.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 53 | 712 | 524 | -157.07116 | 9.962 | 298.15 | 1.118 | 9.705 | -2.893 |
C.P.C.S.L.Mes | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 80 | 40 | 3,247 | 1,655 | -128.59156 | 28.919 | 298.15 | 0.917 | 11.469 | -3.419 |
W.c.P.G.S.W | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 6 | 91 | 51 | 980 | 974 | -150.71459 | 11.962 | 298.15 | 1.578 | 9.509 | -2.835 |
c.I.A.P.s.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 75 | 37 | 2,262 | 1,033 | -118.11917 | 13.671 | 298.15 | 0.69 | 12.492 | -3.725 |
S.L.I.W.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 56 | 6,286 | 3,519 | -170.14238 | 45.86 | 298.15 | 0.382 | 13.509 | -4.028 |
Y.MeL.T.T.L.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 104 | 51 | 5,195 | 1,531 | -161.24577 | 10.415 | 298.15 | 0.883 | 14.726 | -4.391 |
I.A.Y.C.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 100 | 49 | 3,109 | 1,453 | -153.19194 | 56.111 | 298.15 | 0.224 | 12.507 | -3.729 |
L.L.Mei.S.MeQ.Mes | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 105 | 48 | 4,881 | 1,045 | -154.93999 | 89.567 | 298.15 | 0.041 | 15.175 | -4.524 |
N.Y.G.I.T.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 48 | 1,228 | 274 | -151.00889 | 37.296 | 298.15 | 0.403 | 10.479 | -3.124 |
Mei.C.Mec.C.f.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 6 | 85 | 43 | 3,197 | 1,329 | -133.27499 | 17.448 | 298.15 | 0.819 | 12.83 | -3.825 |
Mev.MeS.I.W.C.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 51 | 2,640 | 606 | -157.58186 | 77.4 | 298.15 | 0.263 | 12.247 | -3.651 |
I.W.w.F.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 111 | 60 | 2,647 | 873 | -175.30315 | 36.769 | 298.15 | 0.463 | 11.265 | -3.359 |
P.G.I.I.f.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 93 | 45 | 3,113 | 1,423 | -139.25899 | 41.601 | 298.15 | 0.397 | 13.457 | -4.012 |
S.S.C.S.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 74 | 39 | 1,024 | 670 | -127.41337 | 20.62 | 298.15 | 0.669 | 9.745 | -2.905 |
I.s.N.A.i.Mes | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 87 | 42 | 2,295 | 620 | -135.94058 | 24.985 | 298.15 | 0.335 | 11.93 | -3.557 |
I.P.F.s.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O | 6 | 90 | 44 | 2,753 | 1,229 | -136.08723 | 30.611 | 298.15 | 0.561 | 11.835 | -3.529 |
T.N.L.S.F.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 85 | 44 | 1,239 | 277 | -138.16744 | 22.085 | 298.15 | 0.455 | 11.214 | -3.343 |
q.F.I.L.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 97 | 48 | 6,087 | 2,703 | -149.1979 | 15.372 | 298.15 | 1.092 | 14.112 | -4.208 |
V.N.C.T.N.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 50 | 1,070 | 416 | -154.75831 | 28.967 | 298.15 | 0.612 | 10.461 | -3.119 |
S.F.W.F.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 112 | 62 | 1,891 | 814 | -180.17746 | 10.212 | 298.15 | 1.038 | 12.141 | -3.62 |
C.V.W.L.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 105 | 50 | 5,337 | 1,300 | -153.53125 | 32.03 | 298.15 | 0.489 | 13.89 | -4.141 |
I.MeW.I.MeW.MeQ.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 129 | 65 | 6,639 | 2,316 | -195.39558 | 53.432 | 298.15 | 0.36 | 12.662 | -3.775 |
A.I.A.I.S.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 6 | 89 | 42 | 2,976 | 854 | -135.04483 | 64.591 | 298.15 | 0.346 | 11.764 | -3.508 |
Q.n.L.T.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 103 | 51 | 3,118 | 371 | -159.60342 | 49.167 | 298.15 | 0.423 | 13.739 | -4.096 |
Men.C.S.T.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 49 | 1,154 | 669 | -153.21887 | 43.003 | 298.15 | 0.722 | 9.943 | -2.965 |
W.P.T.Y.S.Q | 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)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 55 | 1,165 | 799 | -167.0365 | 30.313 | 298.15 | 0.968 | 9.175 | -2.736 |
Q.i.G.MeF.MeL.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 6 | 109 | 54 | 4,910 | 1,936 | -164.83209 | 55.118 | 298.15 | 0.245 | 13.967 | -4.164 |
MeF.Mel.MeT.N.MeI.MeT | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 115 | 54 | 9,694 | 1,806 | -169.81549 | 18.584 | 298.15 | 0.399 | 14.705 | -4.384 |
Q.S.S.Q.MeQ.MeQ | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 6 | 96 | 50 | 649 | 231 | -161.76611 | 34.856 | 298.15 | 0.637 | 8.595 | -2.563 |
Q.C.L.L.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 45 | 6,608 | 3,222 | -143.80451 | 54.214 | 298.15 | 0.444 | 13.508 | -4.027 |
W.T.N.Y.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 109 | 58 | 1,374 | 442 | -176.80761 | 41.961 | 298.15 | 0.36 | 12.261 | -3.656 |
V.G.Q.MeY.n.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 89 | 47 | 1,508 | 704 | -147.84098 | 35.148 | 298.15 | 0.51 | 10.604 | -3.161 |
C.V.I.W.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 55 | 1,774 | 544 | -166.32432 | 30.876 | 298.15 | 0.459 | 12.253 | -3.653 |
MeS.MeI.F.S.L.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 102 | 48 | 5,554 | 1,384 | -150.66618 | 59.023 | 298.15 | 0.349 | 13.512 | -4.029 |
MeW.I.f.f.N.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 119 | 61 | 3,965 | 891 | -180.22308 | 29.157 | 298.15 | 0.313 | 14.412 | -4.297 |
N.W.V.P.W.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 113 | 62 | 2,072 | 1,082 | -181.5309 | 18.564 | 298.15 | 0.766 | 11.65 | -3.473 |
A.L.A.Mev.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 6 | 88 | 41 | 2,575 | 480 | -130.9824 | 48.578 | 298.15 | 0.309 | 13.523 | -4.032 |
C.L.Mew.n.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 104 | 52 | 2,769 | 1,077 | -160.93165 | 15.064 | 298.15 | 0.485 | 12.324 | -3.674 |
MeN.A.C.Mev.Meq.C | CC(C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 88 | 44 | 5,044 | 1,096 | -140.79325 | 23.574 | 298.15 | 0.567 | 13.473 | -4.017 |
F.W.P.L.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 116 | 59 | 6,384 | 2,567 | -172.71611 | 27.791 | 298.15 | 0.38 | 14.934 | -4.453 |
Y.W.A.V.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 50 | 1,779 | 510 | -150.25148 | 50.276 | 298.15 | 0.422 | 12.446 | -3.711 |
C.W.Q.Y.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 111 | 62 | 1,241 | 637 | -183.52344 | 17.757 | 298.15 | 0.954 | 10.189 | -3.038 |
t.Q.S.Met.L.MeW | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 105 | 53 | 4,351 | 2,047 | -165.80729 | 34.432 | 298.15 | 0.376 | 12.712 | -3.79 |
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