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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mey.P.MeN.V.MeQ.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 112 | 58 | 5,215 | 1,648 | -177.55504 | 13.83 | 298.15 | 0.649 | 14.83 | -4.421 |
p.T.p.G.Y.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 6 | 87 | 46 | 438 | 251 | -142.49644 | 31.515 | 298.15 | 0.531 | 7.632 | -2.276 |
S.N.I.Q.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 46 | 912 | 285 | -143.76276 | 32.855 | 298.15 | 0.563 | 9.605 | -2.864 |
I.w.Q.Q.V.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 117 | 61 | 1,819 | 441 | -182.75172 | 32.867 | 298.15 | 0.241 | 11.882 | -3.543 |
G.S.A.G.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 65 | 33 | 1,664 | 853 | -106.45456 | 49.984 | 298.15 | 0.848 | 10.124 | -3.018 |
P.S.S.N.MeT.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 84 | 44 | 972 | 436 | -142.3269 | 24.058 | 298.15 | 0.771 | 9.781 | -2.916 |
G.C.S.C.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 69 | 35 | 1,337 | 652 | -112.86839 | 30.241 | 298.15 | 0.787 | 11.054 | -3.296 |
W.Mei.G.C.C.N | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 89 | 47 | 4,222 | 2,635 | -144.26167 | 20.075 | 298.15 | 0.949 | 11.994 | -3.576 |
T.N.P.Y.MeF.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 105 | 54 | 2,610 | 1,038 | -164.72981 | 37.907 | 298.15 | 0.369 | 11.349 | -3.384 |
MeN.V.Mel.MeF.G.MeF | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 108 | 53 | 9,829 | 1,111 | -160.74841 | 35.089 | 298.15 | 0.57 | 15.708 | -4.683 |
V.V.n.V.P.n | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 90 | 44 | 1,918 | 303 | -139.64037 | 61.762 | 298.15 | 0.247 | 13.37 | -3.986 |
W.Mev.C.I.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 101 | 51 | 2,544 | 883 | -157.7539 | 33.789 | 298.15 | 0.82 | 12.705 | -3.788 |
G.V.Y.G.V.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 77 | 39 | 1,309 | 497 | -121.28267 | 27.923 | 298.15 | 0.523 | 12.315 | -3.672 |
I.L.f.A.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 47 | 5,631 | 1,838 | -145.78667 | 39.098 | 298.15 | 0.436 | 14.061 | -4.192 |
I.F.G.W.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 52 | 2,970 | 677 | -155.67004 | 88.366 | 298.15 | 0.111 | 13.657 | -4.072 |
T.f.MeN.Q.F.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 112 | 60 | 3,858 | 1,991 | -180.78564 | 20.862 | 298.15 | 0.448 | 12.304 | -3.669 |
A.G.P.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 85 | 39 | 2,978 | 727 | -123.47678 | 44.904 | 298.15 | 0.325 | 14.116 | -4.209 |
G.n.C.MeI.t.t | CC[C@H](C)[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 82 | 41 | 1,773 | 584 | -132.8586 | 53.786 | 298.15 | 0.475 | 11.053 | -3.295 |
Q.T.Y.S.S.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 51 | 1,030 | 618 | -158.03257 | 26.726 | 298.15 | 0.76 | 9.53 | -2.841 |
C.Mef.MeW.P.MeW.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1 | 6 | 122 | 66 | 4,236 | 2,079 | -189.08991 | 13.647 | 298.15 | 0.684 | 12.997 | -3.875 |
MeQ.T.P.W.q.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 96 | 51 | 1,068 | 444 | -156.83644 | 32.643 | 298.15 | 0.83 | 9.369 | -2.794 |
P.I.Q.P.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 46 | 4,604 | 1,275 | -144.79506 | 11.834 | 298.15 | 0.929 | 14.41 | -4.296 |
Mec.P.Meq.Mev.F.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 107 | 54 | 4,620 | 1,327 | -162.98917 | 41.76 | 298.15 | 0.69 | 13.067 | -3.896 |
C.Q.Y.c.C.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 95 | 53 | 1,605 | 1,457 | -160.14939 | 5.079 | 298.15 | 0.967 | 10.539 | -3.142 |
MeV.C.N.S.l.MeV | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 6 | 93 | 44 | 4,722 | 1,084 | -141.45293 | 55.771 | 298.15 | 0.55 | 12.472 | -3.719 |
F.Q.MeC.F.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 57 | 2,590 | 1,007 | -170.30775 | 20.823 | 298.15 | 0.364 | 12.795 | -3.815 |
N.W.MeV.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 104 | 54 | 4,821 | 1,718 | -163.07052 | 21.808 | 298.15 | 0.596 | 13.694 | -4.083 |
N.W.T.W.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 110 | 61 | 1,358 | 377 | -180.26759 | 37.743 | 298.15 | 1.003 | 11.038 | -3.291 |
G.f.N.Mel.Mel.A | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 95 | 46 | 3,670 | 650 | -142.69685 | 54.832 | 298.15 | 0.423 | 13.199 | -3.935 |
MeF.T.V.MeN.MeT.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 101 | 50 | 3,563 | 688 | -158.07105 | 56.233 | 298.15 | 0.381 | 13.167 | -3.926 |
C.W.S.P.t.MeG | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 6 | 84 | 45 | 2,068 | 997 | -138.47732 | 1.745 | 298.15 | 0.756 | 11.953 | -3.564 |
A.Y.T.A.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 85 | 43 | 2,189 | 942 | -134.92967 | 16.674 | 298.15 | 0.791 | 11.585 | -3.454 |
F.i.L.q.y.MeA | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 109 | 54 | 4,416 | 1,092 | -164.83944 | 66.585 | 298.15 | 0.248 | 14.071 | -4.195 |
W.MeC.Q.V.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 114 | 59 | 5,125 | 3,197 | -176.32544 | 42.247 | 298.15 | 0.482 | 13.359 | -3.983 |
N.N.MeG.N.V.t | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 82 | 43 | 733 | 170 | -138.54113 | 74.609 | 298.15 | 0.252 | 8.942 | -2.666 |
F.T.A.N.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 75 | 40 | 760 | 131 | -124.60146 | 31.909 | 298.15 | 0.404 | 11.04 | -3.292 |
G.S.A.Q.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 75 | 38 | 1,037 | 410 | -123.27275 | 20.327 | 298.15 | 0.468 | 10.958 | -3.267 |
t.MeY.N.MeI.l.p | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 107 | 52 | 6,924 | 2,270 | -162.50275 | 34.704 | 298.15 | 0.663 | 14.285 | -4.259 |
MeG.W.C.N.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)CNC1=O | 6 | 85 | 45 | 828 | 400 | -137.85382 | 24.493 | 298.15 | 0.245 | 10.084 | -3.007 |
Meq.S.P.Meq.C.MeF | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 6 | 99 | 51 | 2,287 | 938 | -158.66711 | 37.858 | 298.15 | 0.478 | 10.534 | -3.141 |
N.N.MeQ.w.f.G | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 6 | 99 | 55 | 912 | 407 | -165.65962 | 19.971 | 298.15 | 0.846 | 9.596 | -2.861 |
T.S.C.T.F.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 81 | 43 | 1,107 | 689 | -135.89306 | 29.009 | 298.15 | 0.767 | 9.964 | -2.971 |
F.Q.Men.L.F.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 114 | 60 | 3,783 | 849 | -179.89275 | 18.525 | 298.15 | 0.706 | 13.599 | -4.055 |
F.Q.S.A.Q.Mec | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 47 | 895 | 282 | -147.01462 | 34.373 | 298.15 | 0.643 | 10.019 | -2.987 |
MeL.MeL.W.Q.Y.A | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 6 | 116 | 58 | 8,114 | 3,798 | -175.7408 | 13.189 | 298.15 | 0.567 | 13.952 | -4.16 |
W.Y.G.W.A.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 106 | 60 | 699 | 357 | -171.93525 | 18.069 | 298.15 | 0.621 | 10.412 | -3.104 |
Y.W.S.A.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 53 | 1,406 | 506 | -160.81092 | 48.907 | 298.15 | 0.381 | 10.022 | -2.988 |
G.MeT.G.MeT.A.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 72 | 36 | 721 | 81 | -117.68139 | 61.723 | 298.15 | 0.246 | 10.147 | -3.025 |
C.Met.N.t.G.c | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 6 | 74 | 39 | 1,190 | 470 | -126.60431 | 21.659 | 298.15 | 0.751 | 10.65 | -3.175 |
f.Q.C.P.F.MeC | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 6 | 96 | 51 | 1,018 | 563 | -153.57499 | 28.883 | 298.15 | 0.668 | 9.635 | -2.873 |
A.V.F.A.Y.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 91 | 47 | 4,178 | 1,504 | -143.40663 | 10.604 | 298.15 | 0.396 | 13.653 | -4.071 |
Q.Q.F.V.C.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 47 | 1,274 | 506 | -146.11846 | 40.672 | 298.15 | 0.408 | 10.481 | -3.125 |
S.Y.I.T.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 48 | 1,526 | 702 | -152.64142 | 36.889 | 298.15 | 0.381 | 11.481 | -3.423 |
MeN.f.f.N.s.G | CN1C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 6 | 89 | 49 | 549 | 133 | -149.15504 | 21.593 | 298.15 | 0.716 | 9.811 | -2.925 |
F.Y.MeS.P.F.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 6 | 106 | 57 | 1,703 | 587 | -170.10894 | 32.141 | 298.15 | 0.748 | 10.269 | -3.062 |
T.q.Met.I.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 97 | 46 | 2,305 | 488 | -149.52001 | 38.498 | 298.15 | 0.408 | 13.182 | -3.93 |
q.P.w.I.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 106 | 52 | 2,562 | 505 | -158.94526 | 63.268 | 298.15 | 0.256 | 12.83 | -3.825 |
A.I.V.W.MeI.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 115 | 57 | 6,820 | 2,436 | -169.74448 | 39.751 | 298.15 | 0.535 | 14.441 | -4.306 |
Mei.C.Y.L.S.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 98 | 48 | 3,174 | 1,778 | -151.65511 | 51.289 | 298.15 | 0.416 | 13.327 | -3.973 |
I.V.T.L.Q.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=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](C(C)C)NC1=O | 6 | 92 | 43 | 3,227 | 802 | -138.21641 | 28.956 | 298.15 | 0.406 | 13.992 | -4.172 |
G.MeN.MeQ.Men.Q.F | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 6 | 98 | 52 | 1,338 | 274 | -162.1865 | 36.365 | 298.15 | 0.343 | 10.761 | -3.208 |
MeV.P.Y.C.A.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 6 | 94 | 46 | 2,349 | 347 | -142.51215 | 27.123 | 298.15 | 0.422 | 12.58 | -3.751 |
A.MeL.A.V.Mey.P | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 6 | 96 | 46 | 5,744 | 1,278 | -142.44048 | 16.184 | 298.15 | 0.471 | 15.013 | -4.476 |
P.Mef.T.L.s.f | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 6 | 101 | 51 | 2,626 | 1,203 | -155.0494 | 16.201 | 298.15 | 0.539 | 12.426 | -3.705 |
I.Mec.I.MeA.s.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 100 | 49 | 4,750 | 1,923 | -151.25605 | 23.658 | 298.15 | 0.427 | 13.461 | -4.013 |
W.G.C.C.MeC.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]1CS | 6 | 78 | 43 | 2,651 | 2,172 | -131.59315 | 3.496 | 298.15 | 1.303 | 13.211 | -3.939 |
L.G.P.V.C.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 81 | 39 | 2,875 | 1,308 | -123.63604 | 13.627 | 298.15 | 0.572 | 13.378 | -3.989 |
C.MeF.L.Met.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 100 | 50 | 4,921 | 1,933 | -152.06856 | 0.481 | 298.15 | 0.419 | 13.384 | -3.991 |
y.F.MeW.Y.MeF.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 126 | 69 | 3,040 | 851 | -199.8881 | 62.035 | 298.15 | 0.555 | 12.048 | -3.592 |
a.W.A.N.T.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 53 | 1,169 | 667 | -158.14568 | 25.059 | 298.15 | 0.384 | 10.58 | -3.154 |
Men.S.Q.t.C.t | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 84 | 44 | 533 | 255 | -143.42748 | 67.825 | 298.15 | 0.351 | 8.261 | -2.463 |
P.P.MeY.V.T.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 103 | 53 | 2,295 | 911 | -161.29534 | 19.202 | 298.15 | 0.464 | 12.853 | -3.832 |
S.n.w.W.w.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 116 | 64 | 2,662 | 1,578 | -187.10284 | 32.443 | 298.15 | 0.808 | 11.485 | -3.424 |
C.Y.Mew.L.W.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 113 | 61 | 3,381 | 2,071 | -180.18708 | 22.947 | 298.15 | 0.707 | 12.048 | -3.592 |
Q.MeA.i.Mec.P.Mei | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 6 | 99 | 46 | 7,054 | 1,608 | -145.88332 | 32.611 | 298.15 | 0.565 | 14.196 | -4.232 |
MeG.W.Q.MeG.I.Q | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 97 | 50 | 1,921 | 430 | -153.77299 | 54.399 | 298.15 | 0.445 | 11.108 | -3.312 |
W.C.C.MeL.V.C | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 95 | 48 | 4,114 | 2,346 | -147.35279 | 6.622 | 298.15 | 0.705 | 13.257 | -3.952 |
A.Q.a.A.T.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 72 | 37 | 743 | 214 | -120.11656 | 68.795 | 298.15 | 0.283 | 8.865 | -2.643 |
S.G.W.A.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 95 | 51 | 1,247 | 519 | -151.6445 | 19.803 | 298.15 | 0.39 | 11.067 | -3.3 |
Y.S.G.n.V.C | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 80 | 43 | 1,674 | 998 | -135.08737 | 11.632 | 298.15 | 0.781 | 11.257 | -3.356 |
W.I.N.N.S.MeQ | 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](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 102 | 54 | 1,216 | 379 | -167.49499 | 21.231 | 298.15 | 0.314 | 10.678 | -3.184 |
I.Y.L.A.W.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 110 | 55 | 3,476 | 1,261 | -166.97854 | 20.422 | 298.15 | 0.414 | 13.686 | -4.08 |
A.w.q.Y.MeW.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 64 | 1,510 | 531 | -189.04726 | 57.711 | 298.15 | 0.615 | 8.892 | -2.651 |
G.Q.MeN.Mey.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 94 | 48 | 3,725 | 1,115 | -150.1107 | 26.049 | 298.15 | 0.525 | 13.299 | -3.965 |
C.MeN.L.MeV.N.n | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 94 | 47 | 2,482 | 559 | -150.38526 | 66.398 | 298.15 | 0.393 | 11.722 | -3.495 |
S.Q.L.F.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 6 | 100 | 49 | 4,079 | 1,638 | -153.17722 | 40.047 | 298.15 | 0.586 | 12.378 | -3.69 |
T.L.V.T.F.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 103 | 51 | 3,639 | 1,062 | -156.06378 | 49.116 | 298.15 | 0.282 | 13.214 | -3.94 |
MeA.T.V.Q.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 47 | 2,806 | 954 | -147.67022 | 57.157 | 298.15 | 0.428 | 12.04 | -3.59 |
I.A.Q.Meq.C.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 97 | 48 | 2,389 | 1,103 | -153.55363 | 49.815 | 298.15 | 0.362 | 12.324 | -3.674 |
L.Mec.Mew.S.Men.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)N(C)C1=O | 6 | 104 | 52 | 6,672 | 1,942 | -160.91841 | 37.502 | 298.15 | 0.542 | 14.019 | -4.18 |
V.V.T.I.Y.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](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 97 | 47 | 2,283 | 1,070 | -147.59812 | 32.508 | 298.15 | 0.384 | 13.072 | -3.897 |
G.G.T.W.S.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 70 | 39 | 383 | 281 | -120.40575 | 28.429 | 298.15 | 0.89 | 7.661 | -2.284 |
MeC.Y.Q.MeF.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 6 | 112 | 59 | 2,617 | 731 | -177.55243 | 23.693 | 298.15 | 0.424 | 12.347 | -3.681 |
G.I.T.V.V.MeT | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 89 | 41 | 3,699 | 1,058 | -132.61845 | 13.384 | 298.15 | 0.506 | 13.999 | -4.174 |
P.MeV.G.MeV.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 89 | 41 | 3,086 | 794 | -130.69888 | 23.101 | 298.15 | 0.27 | 13.11 | -3.909 |
C.G.G.P.MeV.s | CC(C)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 6 | 69 | 35 | 903 | 195 | -111.78072 | 41.344 | 298.15 | 0.765 | 9.56 | -2.85 |
P.C.Q.MeN.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 86 | 44 | 1,187 | 640 | -140.61084 | 23.568 | 298.15 | 0.513 | 10.535 | -3.141 |
Mef.MeG.MeQ.W.N.G | CN1CC(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C1=O | 6 | 98 | 53 | 1,624 | 607 | -159.15995 | 42.967 | 298.15 | 0.559 | 10.926 | -3.257 |
n.s.s.T.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 93 | 48 | 2,613 | 980 | -152.64774 | 28.503 | 298.15 | 0.699 | 11.767 | -3.508 |
MeT.C.V.A.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 45 | 5,796 | 1,790 | -140.3528 | 5.145 | 298.15 | 0.65 | 15.225 | -4.539 |
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