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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeW.c.Mei.L.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N1C | 5 | 103 | 52 | 7,894 | 4,033 | -153.81928 | 14.728 | 298.15 | 0.663 | 15.169 | -4.523 |
A.F.S.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 66 | 35 | 311 | 126 | -108.32092 | 25.917 | 298.15 | 0.502 | 7.923 | -2.362 |
t.c.W.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 1,230 | 648 | -125.83814 | 44.671 | 298.15 | 0.429 | 9.585 | -2.858 |
Men.A.MeW.MeG.F | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 84 | 45 | 3,038 | 650 | -133.49324 | 40.303 | 298.15 | 0.472 | 13.138 | -3.917 |
Mev.n.L.P.V | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 38 | 2,776 | 434 | -120.3003 | 65.699 | 298.15 | 0.345 | 12.773 | -3.808 |
A.V.T.N.C | 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@@H](C)O)NC1=O | 5 | 65 | 33 | 1,123 | 412 | -106.45761 | 32.848 | 298.15 | 0.49 | 10.394 | -3.099 |
P.C.F.G.C | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N1 | 5 | 63 | 34 | 667 | 490 | -103.51417 | 20.56 | 298.15 | 0.756 | 7.053 | -2.103 |
C.A.l.W.N | 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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 41 | 2,308 | 1,418 | -125.0235 | 15.905 | 298.15 | 0.761 | 11.121 | -3.316 |
Q.S.S.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 1,107 | 607 | -123.26857 | 14.241 | 298.15 | 0.593 | 10.221 | -3.047 |
P.Mew.C.N.Meq | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 5 | 86 | 46 | 1,281 | 616 | -140.00904 | 25.696 | 298.15 | 0.7 | 9.408 | -2.805 |
I.MeT.Q.V.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 91 | 41 | 5,174 | 1,524 | -131.70867 | 54.909 | 298.15 | 0.491 | 13.346 | -3.979 |
q.Mei.Y.S.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 88 | 45 | 920 | 404 | -141.3363 | 56.153 | 298.15 | 0.382 | 9.932 | -2.961 |
W.Q.V.N.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 45 | 1,644 | 425 | -138.67356 | 73.553 | 298.15 | 0.54 | 8.966 | -2.673 |
MeG.MeG.Y.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)CN(C)C1=O | 5 | 70 | 35 | 3,077 | 416 | -108.44491 | 35.534 | 298.15 | 0.398 | 13.551 | -4.04 |
MeN.y.N.V.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 85 | 45 | 633 | 141 | -140.60208 | 41.573 | 298.15 | 0.256 | 11.123 | -3.316 |
n.p.A.C.N | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 34 | 342 | 190 | -107.87917 | 28.929 | 298.15 | 0.665 | 6.876 | -2.05 |
MeV.C.V.Mev.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 72 | 33 | 3,550 | 469 | -105.39294 | 35.84 | 298.15 | 0.652 | 12.603 | -3.758 |
F.I.N.W.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 48 | 1,415 | 364 | -143.89703 | 33.29 | 298.15 | 0.384 | 11.076 | -3.302 |
S.C.V.N.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 59 | 31 | 513 | 296 | -100.11793 | 31.672 | 298.15 | 0.276 | 7.575 | -2.258 |
F.N.N.F.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 5 | 88 | 48 | 824 | 250 | -145.08034 | 37.323 | 298.15 | 0.354 | 8.08 | -2.409 |
MeI.f.f.MeY.T | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 100 | 51 | 3,760 | 1,077 | -151.78802 | 29.833 | 298.15 | 0.653 | 13.055 | -3.892 |
F.MeW.S.C.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 90 | 50 | 2,782 | 1,941 | -146.93895 | 8.429 | 298.15 | 0.926 | 12.948 | -3.86 |
MeY.Meq.MeT.C.q | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 46 | 2,230 | 864 | -144.58485 | 20.659 | 298.15 | 0.308 | 11.044 | -3.293 |
Met.y.Q.Q.W | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 96 | 52 | 789 | 411 | -157.64019 | 28.813 | 298.15 | 0.626 | 9.332 | -2.782 |
i.C.L.T.MeY | 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](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 42 | 7,625 | 4,018 | -131.59089 | 7.862 | 298.15 | 0.801 | 15.01 | -4.475 |
P.Q.L.W.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 1,368 | 781 | -139.92942 | 18.768 | 298.15 | 0.676 | 9.954 | -2.968 |
y.Y.T.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 1,305 | 478 | -136.80781 | 31.842 | 298.15 | 0.511 | 10.209 | -3.044 |
N.MeG.W.p.Q | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C1=O | 5 | 79 | 43 | 363 | 224 | -130.43724 | 19.909 | 298.15 | 0.644 | 7.547 | -2.25 |
L.V.Q.N.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 37 | 862 | 171 | -118.3108 | 46.741 | 298.15 | 0.284 | 11.394 | -3.397 |
Mey.Meq.MeT.MeT.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 100 | 48 | 6,352 | 1,705 | -151.56487 | 18.665 | 298.15 | 0.435 | 13.791 | -4.112 |
F.MeA.MeG.y.Mey | C[C@H]1C(=O)N(C)CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 47 | 3,860 | 780 | -139.12789 | 7.654 | 298.15 | 0.681 | 14.004 | -4.175 |
V.Y.V.a.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 42 | 5,133 | 1,986 | -126.50315 | 19.857 | 298.15 | 0.658 | 14.051 | -4.189 |
W.MeF.F.Mey.MeY | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 115 | 63 | 4,868 | 1,175 | -179.81539 | 8.34 | 298.15 | 0.536 | 15.017 | -4.477 |
P.Met.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 35 | 2,196 | 595 | -111.69794 | 21.087 | 298.15 | 0.569 | 12.467 | -3.717 |
I.G.F.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 87 | 46 | 3,903 | 2,336 | -135.05064 | 9.192 | 298.15 | 0.807 | 13.578 | -4.048 |
MeC.W.W.MeN.Mew | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 106 | 59 | 4,837 | 2,499 | -170.28432 | 11.133 | 298.15 | 0.785 | 13.298 | -3.965 |
MeG.s.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)CN(C)C1=O | 5 | 71 | 36 | 1,127 | 297 | -112.50007 | 49.856 | 298.15 | 0.421 | 11.368 | -3.389 |
P.G.Men.P.N | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 66 | 35 | 379 | 193 | -109.94937 | 21.228 | 298.15 | 0.806 | 7.964 | -2.374 |
S.Y.V.w.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 53 | 1,740 | 1,083 | -154.61016 | 26.536 | 298.15 | 0.704 | 10.086 | -3.007 |
MeF.T.G.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 82 | 44 | 1,007 | 340 | -131.96719 | 26.617 | 298.15 | 0.414 | 11.242 | -3.352 |
G.N.S.G.W | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 63 | 36 | 765 | 761 | -109.99857 | 12.158 | 298.15 | 1.08 | 7.807 | -2.328 |
V.Y.V.Y.MeC | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 3,617 | 1,539 | -136.99337 | 15.426 | 298.15 | 0.579 | 13.538 | -4.036 |
V.W.MeS.P.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 42 | 1,112 | 328 | -126.82409 | 14.165 | 298.15 | 0.293 | 11.334 | -3.379 |
T.G.Q.S.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 63 | 34 | 280 | 160 | -110.60414 | 33.077 | 298.15 | 0.671 | 6.629 | -1.976 |
G.N.Q.P.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 35 | 351 | 350 | -109.95327 | 18.794 | 298.15 | 1.058 | 6.869 | -2.048 |
N.Mev.W.T.Y | CC(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](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 92 | 49 | 2,604 | 1,405 | -147.97589 | 26.708 | 298.15 | 0.467 | 12.032 | -3.587 |
S.Y.N.S.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 44 | 1,076 | 835 | -135.6991 | 10.18 | 298.15 | 0.807 | 9.426 | -2.81 |
V.P.A.f.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 38 | 2,266 | 608 | -116.18938 | 24.209 | 298.15 | 0.75 | 12.15 | -3.623 |
F.Y.S.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 88 | 46 | 2,033 | 1,085 | -140.22923 | 18.225 | 298.15 | 0.592 | 12.59 | -3.754 |
G.S.MeV.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 70 | 34 | 2,870 | 917 | -109.53536 | 38.476 | 298.15 | 0.402 | 11.827 | -3.526 |
F.Q.L.s.I | CC[C@H](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](Cc2ccccc2)NC1=O | 5 | 86 | 42 | 3,423 | 1,751 | -130.76306 | 37.207 | 298.15 | 0.408 | 12.155 | -3.624 |
N.Q.F.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 44 | 3,067 | 1,049 | -136.36391 | 35.795 | 298.15 | 0.549 | 12.605 | -3.758 |
L.P.I.p.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 90 | 43 | 6,514 | 1,409 | -131.75689 | 21.522 | 298.15 | 0.647 | 14.294 | -4.262 |
W.P.Y.W.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 107 | 61 | 1,516 | 1,336 | -172.16571 | 12.338 | 298.15 | 1.393 | 10.203 | -3.042 |
MeL.P.F.S.Y | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 45 | 3,139 | 1,561 | -135.88205 | 15.525 | 298.15 | 0.732 | 12.62 | -3.763 |
F.N.s.p.Q | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 41 | 340 | 270 | -126.75181 | 30.629 | 298.15 | 0.784 | 6.355 | -1.895 |
N.W.P.n.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 44 | 826 | 820 | -132.58356 | 12.053 | 298.15 | 1.36 | 8.762 | -2.612 |
N.Mel.N.Mev.P | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 83 | 40 | 4,469 | 1,239 | -126.7981 | 41.749 | 298.15 | 0.431 | 13.233 | -3.945 |
Q.T.MeW.p.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 79 | 42 | 1,408 | 830 | -127.99497 | 13.277 | 298.15 | 0.746 | 10.877 | -3.243 |
W.I.C.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 2,813 | 1,397 | -119.41816 | 15.672 | 298.15 | 0.825 | 12.666 | -3.776 |
MeV.W.I.S.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 5 | 87 | 43 | 2,780 | 509 | -132.90801 | 42.35 | 298.15 | 0.392 | 12.013 | -3.582 |
T.l.MeT.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 35 | 3,278 | 1,539 | -113.44638 | 21.593 | 298.15 | 0.482 | 13.008 | -3.878 |
i.F.T.G.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 37 | 3,689 | 1,605 | -114.76978 | 36.499 | 298.15 | 0.599 | 12.498 | -3.726 |
W.V.Q.T.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 44 | 1,601 | 297 | -135.34748 | 64.974 | 298.15 | 0.36 | 12.802 | -3.817 |
Mew.S.L.V.a | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 3,428 | 1,065 | -125.67898 | 26.204 | 298.15 | 0.558 | 13.42 | -4.001 |
L.Y.W.s.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 47 | 3,743 | 2,284 | -141.47685 | 41.255 | 298.15 | 0.551 | 12.038 | -3.589 |
Y.I.Q.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 41 | 1,381 | 846 | -128.58358 | 22.878 | 298.15 | 0.847 | 11.006 | -3.281 |
w.L.C.V.W | CC(C)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](CS)NC1=O | 5 | 94 | 49 | 3,192 | 2,216 | -144.32465 | 32.13 | 298.15 | 0.6 | 12.614 | -3.761 |
f.P.L.V.W | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 47 | 2,379 | 1,075 | -138.66347 | 52.817 | 298.15 | 0.539 | 12.071 | -3.599 |
V.s.I.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 36 | 2,629 | 1,056 | -116.77345 | 24.472 | 298.15 | 0.458 | 12.079 | -3.601 |
Q.A.N.C.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 1,214 | 869 | -124.68477 | 24.493 | 298.15 | 0.772 | 8.94 | -2.665 |
Y.L.I.L.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 92 | 43 | 4,873 | 2,866 | -132.77115 | 59.581 | 298.15 | 0.479 | 13.581 | -4.049 |
S.F.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 59 | 32 | 1,267 | 845 | -99.00715 | 16.295 | 298.15 | 0.87 | 9.717 | -2.897 |
W.Y.P.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 46 | 970 | 547 | -138.19801 | 20.938 | 298.15 | 0.774 | 9.258 | -2.76 |
w.Men.Y.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 101 | 54 | 3,290 | 1,642 | -158.80006 | 27.97 | 298.15 | 0.584 | 12.585 | -3.752 |
I.N.Mey.C.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 92 | 48 | 3,634 | 1,769 | -146.65451 | 36.777 | 298.15 | 0.727 | 12.383 | -3.692 |
P.MeG.C.W.MeS | CN1CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N2CCC[C@H]2C1=O | 5 | 73 | 39 | 1,042 | 358 | -118.409 | 10.543 | 298.15 | 0.626 | 10.933 | -3.26 |
W.T.P.Mei.p | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 88 | 44 | 4,004 | 1,464 | -133.15323 | 26.379 | 298.15 | 0.716 | 12.417 | -3.702 |
I.W.c.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 38 | 2,513 | 1,815 | -115.43418 | 14.995 | 298.15 | 1.092 | 11.796 | -3.517 |
S.V.G.Q.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 71 | 36 | 438 | 165 | -116.03998 | 87.765 | 298.15 | 0.148 | 7.301 | -2.177 |
l.n.n.s.Mes | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 1,444 | 504 | -120.09863 | 38.35 | 298.15 | 0.61 | 10.495 | -3.129 |
Mes.V.c.c.Q | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 69 | 35 | 797 | 374 | -112.87153 | 31.413 | 298.15 | 0.645 | 10.402 | -3.101 |
S.C.F.L.s | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 72 | 37 | 2,797 | 1,827 | -115.73889 | 2.994 | 298.15 | 0.751 | 12.231 | -3.647 |
V.A.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](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 3,004 | 614 | -117.93683 | 37.053 | 298.15 | 0.366 | 12.271 | -3.659 |
T.I.MeQ.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 71 | 35 | 2,607 | 752 | -112.78801 | 26.314 | 298.15 | 0.641 | 12.483 | -3.722 |
L.T.S.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 36 | 2,105 | 922 | -116.77344 | 14.768 | 298.15 | 0.529 | 12.992 | -3.874 |
p.N.MeF.C.V | CC(C)[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]2CCCN2C1=O | 5 | 78 | 40 | 3,379 | 1,146 | -122.60449 | 7.907 | 298.15 | 0.704 | 13.028 | -3.884 |
T.V.Mey.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 45 | 3,112 | 908 | -136.90532 | 40.226 | 298.15 | 0.453 | 12.71 | -3.789 |
y.W.P.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 49 | 440 | 313 | -145.05799 | 11.113 | 298.15 | 0.926 | 8.845 | -2.637 |
t.L.V.MeW.Men | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 46 | 3,300 | 1,178 | -141.67515 | 33.124 | 298.15 | 0.688 | 12.859 | -3.834 |
F.N.A.I.Q | 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](CCC(N)=O)NC1=O | 5 | 80 | 41 | 871 | 275 | -126.85958 | 47.445 | 298.15 | 0.413 | 10.79 | -3.217 |
I.L.S.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 74 | 35 | 1,050 | 351 | -112.43069 | 45.402 | 298.15 | 0.455 | 10.899 | -3.25 |
G.G.G.Q.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC1=O | 5 | 45 | 25 | 136 | 136 | -80.13498 | 40.119 | 298.15 | 0.743 | 4.304 | -1.283 |
S.n.G.T.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 63 | 34 | 559 | 343 | -110.60234 | 15.881 | 298.15 | 0.929 | 8.953 | -2.669 |
V.P.Met.S.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 35 | 3,708 | 937 | -113.33336 | 15.169 | 298.15 | 0.568 | 13.421 | -4.001 |
W.Mes.V.G.Mes | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 5 | 75 | 39 | 2,013 | 774 | -120.23869 | 41.859 | 298.15 | 0.449 | 9.913 | -2.956 |
y.P.L.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 39 | 3,482 | 1,232 | -120.10717 | 15.658 | 298.15 | 0.905 | 13.4 | -3.995 |
Y.F.Y.N.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 83 | 47 | 1,327 | 974 | -139.29412 | 2.947 | 298.15 | 1.235 | 11.141 | -3.322 |
Met.Met.T.S.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 38 | 3,781 | 1,239 | -124.73578 | 33.451 | 298.15 | 0.579 | 12.437 | -3.708 |
G.A.N.Y.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 41 | 1,758 | 1,078 | -124.40491 | 9.009 | 298.15 | 0.655 | 11.344 | -3.382 |
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