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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.S.S.T.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 1,059 | 362 | -116.56347 | 63.522 | 298.15 | 0.37 | 9.142 | -2.726 |
Q.L.C.y.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 3,806 | 2,142 | -134.02547 | 21.26 | 298.15 | 0.92 | 13.273 | -3.957 |
MeN.F.MeN.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 84 | 43 | 4,478 | 2,160 | -134.08463 | 19.688 | 298.15 | 0.566 | 13.287 | -3.962 |
Y.G.V.P.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 35 | 956 | 233 | -107.43638 | 25.863 | 298.15 | 0.691 | 11.472 | -3.42 |
q.L.n.Q.MeQ | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 87 | 44 | 1,642 | 591 | -140.80821 | 32.848 | 298.15 | 0.668 | 10.999 | -3.279 |
W.P.P.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 41 | 1,894 | 514 | -122.76175 | 22.551 | 298.15 | 0.865 | 12.166 | -3.627 |
I.F.Y.W.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 108 | 58 | 6,106 | 3,394 | -168.09744 | 6.558 | 298.15 | 0.963 | 14.143 | -4.217 |
I.Y.S.F.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 41 | 1,927 | 1,237 | -124.22698 | 26.397 | 298.15 | 0.797 | 11.491 | -3.426 |
F.G.F.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 40 | 3,164 | 2,045 | -119.33242 | 18.958 | 298.15 | 0.887 | 12.011 | -3.581 |
L.G.I.W.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 43 | 6,571 | 3,034 | -131.10942 | 16.58 | 298.15 | 0.577 | 14.937 | -4.454 |
Meq.Meq.MeN.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 96 | 47 | 2,238 | 511 | -150.29947 | 65.583 | 298.15 | 0.239 | 12.64 | -3.769 |
V.G.N.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 60 | 30 | 986 | 337 | -95.97375 | 68.007 | 298.15 | 0.385 | 9.859 | -2.94 |
S.Mef.Y.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 49 | 3,020 | 1,600 | -145.4542 | 26.76 | 298.15 | 0.558 | 12.786 | -3.812 |
W.MeT.t.Q.MeF | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 50 | 1,760 | 800 | -151.1311 | 81.768 | 298.15 | 0.253 | 9.571 | -2.854 |
C.l.L.t.MeV | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 82 | 37 | 7,512 | 4,065 | -118.9612 | 33.705 | 298.15 | 0.644 | 14.188 | -4.23 |
P.T.Men.T.S | 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](CO)NC1=O | 5 | 70 | 36 | 1,067 | 388 | -116.66147 | 36.087 | 298.15 | 0.685 | 10.457 | -3.118 |
S.MeV.MeY.l.A | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 83 | 40 | 4,474 | 1,044 | -125.17041 | 11.873 | 298.15 | 0.468 | 13.562 | -4.044 |
MeW.V.C.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 88 | 46 | 1,893 | 975 | -141.02004 | 51.459 | 298.15 | 0.634 | 9.988 | -2.978 |
W.I.A.Q.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 89 | 44 | 5,017 | 2,256 | -134.44013 | 12.666 | 298.15 | 0.902 | 13.351 | -3.981 |
MeG.C.G.P.p | CN1CC(=O)N[C@@H](CS)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C1=O | 5 | 56 | 29 | 303 | 131 | -90.70724 | 16.003 | 298.15 | 0.807 | 8.528 | -2.543 |
t.P.C.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 73 | 38 | 1,606 | 806 | -117.90916 | 20.962 | 298.15 | 0.836 | 10.841 | -3.232 |
S.w.w.L.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 48 | 2,147 | 1,503 | -142.87136 | 14.078 | 298.15 | 0.86 | 11.143 | -3.322 |
V.P.S.F.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 45 | 1,437 | 663 | -133.2199 | 21.539 | 298.15 | 0.786 | 11.311 | -3.372 |
q.MeV.Mei.C.y | 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](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 90 | 44 | 3,419 | 1,469 | -137.19032 | 28.284 | 298.15 | 0.472 | 13.114 | -3.91 |
w.a.L.W.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 46 | 2,102 | 995 | -134.74496 | 55.398 | 298.15 | 0.326 | 10.993 | -3.278 |
N.W.G.Y.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CS | 5 | 80 | 45 | 1,360 | 930 | -134.48523 | 17.525 | 298.15 | 0.862 | 9.906 | -2.953 |
C.C.i.S.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 34 | 1,917 | 1,305 | -109.6978 | 12.354 | 298.15 | 0.769 | 9.929 | -2.96 |
Y.F.I.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 45 | 2,336 | 1,200 | -137.05743 | 16.772 | 298.15 | 0.615 | 12.402 | -3.698 |
W.C.I.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 87 | 43 | 1,775 | 876 | -130.18383 | 39.687 | 298.15 | 0.366 | 11.585 | -3.454 |
P.G.G.I.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 64 | 32 | 310 | 103 | -101.29895 | 21.144 | 298.15 | 0.492 | 9.102 | -2.714 |
MeN.L.P.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 79 | 37 | 3,067 | 670 | -117.13355 | 18.47 | 298.15 | 0.49 | 13.819 | -4.12 |
Q.p.A.L.f | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 2,259 | 935 | -122.52803 | 18.68 | 298.15 | 0.449 | 11.524 | -3.436 |
N.MeW.l.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 47 | 1,775 | 550 | -144.10646 | 48.81 | 298.15 | 0.419 | 12.883 | -3.841 |
P.F.Met.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 5,445 | 2,051 | -124.15229 | 9.364 | 298.15 | 0.788 | 14.401 | -4.294 |
w.P.w.A.MeY | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 96 | 53 | 3,881 | 2,281 | -152.70257 | 6.41 | 298.15 | 0.719 | 12.801 | -3.817 |
F.P.MeA.S.W | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 82 | 44 | 660 | 205 | -130.05803 | 23.399 | 298.15 | 0.433 | 9.961 | -2.97 |
I.I.S.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 35 | 2,312 | 867 | -113.43931 | 47.694 | 298.15 | 0.461 | 12.5 | -3.727 |
P.y.P.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 47 | 2,227 | 1,433 | -139.45885 | 6.657 | 298.15 | 1.035 | 12.403 | -3.698 |
MeL.G.Mei.T.MeL | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 5 | 87 | 38 | 12,398 | 3,405 | -122.03742 | 14.59 | 298.15 | 0.623 | 15.55 | -4.636 |
A.Q.F.MeA.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 37 | 2,843 | 477 | -114.0285 | 8.362 | 298.15 | 0.725 | 14.533 | -4.333 |
MeS.T.S.A.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 59 | 30 | 970 | 312 | -98.50719 | 55.13 | 298.15 | 0.332 | 9.718 | -2.897 |
S.Y.y.G.P | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 74 | 41 | 793 | 465 | -124.13525 | 16.543 | 298.15 | 0.892 | 9.319 | -2.779 |
s.W.L.A.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 75 | 39 | 2,591 | 1,786 | -120.23778 | 26.448 | 298.15 | 0.648 | 11.356 | -3.386 |
G.W.T.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 45 | 1,160 | 892 | -133.37063 | 10.561 | 298.15 | 0.858 | 9.527 | -2.84 |
C.MeF.Y.MeW.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 89 | 49 | 2,920 | 1,207 | -142.87538 | 10.249 | 298.15 | 0.875 | 13.926 | -4.152 |
V.MeA.Mey.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 42 | 4,764 | 1,512 | -130.77419 | 20.463 | 298.15 | 0.604 | 14.246 | -4.247 |
N.S.V.F.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 46 | 1,800 | 953 | -137.5598 | 26.227 | 298.15 | 0.605 | 10.427 | -3.109 |
W.G.Mef.V.A | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 80 | 42 | 2,262 | 1,065 | -123.83147 | 32.095 | 298.15 | 0.502 | 12.616 | -3.762 |
G.F.A.l.l | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O | 5 | 75 | 36 | 4,499 | 1,523 | -110.6995 | 14.671 | 298.15 | 0.976 | 14.727 | -4.391 |
I.MeT.t.MeI.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 86 | 39 | 2,923 | 752 | -127.01336 | 48.058 | 298.15 | 0.229 | 12.686 | -3.782 |
A.q.S.Y.q | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 76 | 41 | 632 | 301 | -128.67662 | 56.066 | 298.15 | 0.664 | 6.935 | -2.068 |
G.w.F.G.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N1 | 5 | 78 | 44 | 1,196 | 842 | -126.05022 | 16.788 | 298.15 | 1.163 | 10.191 | -3.039 |
G.S.W.G.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)N1 | 5 | 60 | 34 | 407 | 404 | -103.58117 | 20.702 | 298.15 | 1.029 | 6.578 | -1.961 |
Met.V.l.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 82 | 37 | 4,546 | 2,092 | -119.78225 | 64.464 | 298.15 | 0.339 | 12.147 | -3.622 |
F.L.P.G.Met | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 38 | 3,128 | 691 | -116.92323 | 25.059 | 298.15 | 0.666 | 14.035 | -4.185 |
A.MeG.A.MeN.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)CN(C)C1=O | 5 | 71 | 38 | 1,595 | 340 | -115.44203 | 38.327 | 298.15 | 0.428 | 11.6 | -3.459 |
c.Met.c.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 63 | 33 | 2,204 | 1,114 | -106.53258 | 5.662 | 298.15 | 0.573 | 12.172 | -3.629 |
G.Y.N.MeC.Mes | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CO | 5 | 70 | 38 | 1,413 | 592 | -119.08372 | 23.285 | 298.15 | 0.791 | 10.121 | -3.018 |
G.I.G.F.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 72 | 35 | 2,966 | 1,503 | -107.52803 | 31.245 | 298.15 | 0.653 | 12.788 | -3.813 |
A.N.MeW.P.q | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 1,593 | 892 | -133.59238 | 11.247 | 298.15 | 0.863 | 11.597 | -3.458 |
N.I.L.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 45 | 2,488 | 837 | -138.50931 | 18.58 | 298.15 | 0.57 | 12.132 | -3.617 |
G.C.T.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 64 | 31 | 2,411 | 800 | -99.95901 | 13.739 | 298.15 | 0.742 | 11.931 | -3.557 |
S.MeQ.MeQ.L.G | CC(C)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](CO)NC(=O)CNC1=O | 5 | 77 | 38 | 2,317 | 940 | -122.36799 | 39.856 | 298.15 | 0.657 | 11.3 | -3.369 |
L.F.L.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 47 | 13,492 | 7,615 | -142.33381 | 8.542 | 298.15 | 1.284 | 16.357 | -4.877 |
C.L.S.Meq.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 81 | 40 | 1,662 | 358 | -128.78642 | 25.803 | 298.15 | 0.465 | 11.94 | -3.56 |
G.A.Y.T.N | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 66 | 36 | 740 | 309 | -112.67599 | 25.267 | 298.15 | 0.334 | 8.786 | -2.62 |
s.MeS.F.s.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 70 | 37 | 1,913 | 938 | -117.45731 | 16.677 | 298.15 | 0.834 | 11.287 | -3.365 |
G.T.Y.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 1,756 | 933 | -115.75725 | 9.983 | 298.15 | 0.681 | 11.791 | -3.515 |
G.W.G.I.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 38 | 1,419 | 956 | -115.43517 | 16.245 | 298.15 | 0.879 | 10.921 | -3.256 |
T.T.L.C.W | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 42 | 1,877 | 745 | -129.82787 | 35.319 | 298.15 | 0.54 | 11.104 | -3.311 |
P.A.W.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 42 | 1,793 | 912 | -127.09977 | 22.054 | 298.15 | 0.661 | 11.765 | -3.508 |
F.P.P.C.c | O=C1N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 5 | 70 | 37 | 1,179 | 760 | -112.01259 | 4.837 | 298.15 | 1.08 | 11.015 | -3.284 |
Met.Q.P.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 88 | 44 | 1,717 | 600 | -137.00145 | 14.79 | 298.15 | 0.752 | 11.692 | -3.486 |
N.Y.F.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 46 | 1,259 | 705 | -140.39363 | 11.433 | 298.15 | 0.656 | 10.371 | -3.092 |
L.A.q.W.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 77 | 40 | 1,045 | 356 | -121.77739 | 28.775 | 298.15 | 0.555 | 10.804 | -3.221 |
S.G.W.MeF.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 86 | 48 | 1,745 | 1,131 | -140.52696 | 9.159 | 298.15 | 1.128 | 12.085 | -3.603 |
Q.V.W.Mev.MeC | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 4,482 | 1,969 | -137.68758 | 26.349 | 298.15 | 0.413 | 11.591 | -3.456 |
W.I.N.N.N | CC[C@H](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)NC1=O | 5 | 85 | 46 | 461 | 220 | -141.10107 | 43.567 | 298.15 | 0.494 | 7.671 | -2.287 |
p.P.t.p.Y | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 77 | 40 | 1,541 | 772 | -122.15594 | 12.553 | 298.15 | 1.077 | 10.928 | -3.258 |
MeA.F.Q.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 5 | 89 | 45 | 4,083 | 1,573 | -135.25372 | 16.211 | 298.15 | 0.608 | 12.819 | -3.822 |
W.S.A.MeA.Mew | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 85 | 46 | 2,137 | 780 | -135.64143 | 20.383 | 298.15 | 0.227 | 11.761 | -3.507 |
P.Q.P.L.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 38 | 1,962 | 769 | -119.28989 | 29.791 | 298.15 | 0.45 | 12.237 | -3.649 |
t.N.T.P.T | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 36 | 478 | 179 | -116.66955 | 56.875 | 298.15 | 0.33 | 8.367 | -2.495 |
C.S.S.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 33 | 1,549 | 599 | -107.18804 | 34.601 | 298.15 | 0.563 | 11.055 | -3.296 |
C.P.L.MeL.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 80 | 38 | 4,135 | 967 | -120.37877 | 12.439 | 298.15 | 0.722 | 13.925 | -4.152 |
V.G.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 77 | 39 | 1,348 | 629 | -121.27495 | 48.941 | 298.15 | 0.38 | 10.501 | -3.131 |
T.P.N.Mel.MeF | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 87 | 43 | 1,942 | 283 | -132.92103 | 58.601 | 298.15 | 0.297 | 11.581 | -3.453 |
i.Meq.Q.W.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 94 | 48 | 1,489 | 748 | -146.25994 | 26.982 | 298.15 | 0.353 | 10.33 | -3.08 |
V.W.W.V.Met | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 50 | 4,095 | 2,164 | -148.31056 | 26.985 | 298.15 | 0.537 | 12.201 | -3.638 |
n.V.Mec.n.Q | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 75 | 39 | 823 | 354 | -124.88794 | 48.555 | 298.15 | 0.417 | 9.379 | -2.796 |
P.C.G.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 59 | 31 | 101 | 66 | -98.2132 | 93.593 | 298.15 | 0.167 | 2.873 | -0.856 |
W.P.Q.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 76 | 41 | 1,276 | 892 | -124.82965 | 8.017 | 298.15 | 0.911 | 10.252 | -3.057 |
C.Mev.Met.Y.F | CC(C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 88 | 45 | 4,009 | 1,298 | -136.9781 | 10.182 | 298.15 | 0.449 | 13.731 | -4.094 |
MeS.S.C.Q.MeS | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1CO | 5 | 67 | 35 | 1,174 | 649 | -114.5791 | 16.529 | 298.15 | 0.682 | 10.227 | -3.049 |
G.G.I.MeV.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 66 | 31 | 2,867 | 725 | -99.87388 | 21.735 | 298.15 | 0.519 | 12.827 | -3.824 |
s.F.s.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 39 | 429 | 310 | -121.15437 | 58.458 | 298.15 | 0.767 | 5.015 | -1.495 |
I.I.G.F.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 86 | 43 | 5,660 | 2,655 | -129.66277 | 17.266 | 298.15 | 0.893 | 13.99 | -4.171 |
T.i.Q.S.S | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 36 | 762 | 375 | -117.67338 | 38.586 | 298.15 | 0.435 | 9.577 | -2.855 |
MeS.f.S.F.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 5 | 86 | 47 | 1,913 | 914 | -140.01857 | 6.223 | 298.15 | 0.699 | 11.985 | -3.573 |
V.c.T.Mey.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 75 | 38 | 1,907 | 573 | -118.93014 | 33.611 | 298.15 | 0.655 | 12.011 | -3.581 |
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