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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.C.L.W.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 1,104 | 658 | -147.65156 | 11.441 | 298.15 | 0.69 | 10.981 | -3.274 |
V.f.f.MeI.MeC | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 45 | 3,719 | 946 | -135.16985 | 9.642 | 298.15 | 0.733 | 13.853 | -4.13 |
T.L.c.L.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC1=O | 5 | 80 | 38 | 4,081 | 2,058 | -122.29248 | 23.866 | 298.15 | 0.633 | 12.891 | -3.843 |
C.P.Mei.T.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 85 | 43 | 1,521 | 738 | -131.08259 | 43.657 | 298.15 | 0.325 | 10.203 | -3.042 |
P.Mel.P.P.C | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 75 | 36 | 3,877 | 1,197 | -111.85874 | 3.834 | 298.15 | 1.125 | 14.116 | -4.209 |
F.W.G.P.S | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 76 | 42 | 873 | 729 | -123.71931 | 13.422 | 298.15 | 1.177 | 9.311 | -2.776 |
V.F.W.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 45 | 3,473 | 1,523 | -133.41409 | 15.478 | 298.15 | 0.681 | 12.294 | -3.666 |
Mef.Y.Mei.MeC.Q | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 97 | 49 | 5,129 | 2,760 | -148.90781 | 24.692 | 298.15 | 0.693 | 13.383 | -3.99 |
I.P.Y.Mey.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 46 | 4,764 | 2,115 | -139.149 | 26.594 | 298.15 | 0.962 | 12.324 | -3.675 |
MeI.N.L.Meq.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 96 | 47 | 3,914 | 1,607 | -146.77193 | 80.789 | 298.15 | 0.155 | 12.227 | -3.645 |
y.Mec.MeF.G.G | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CS | 5 | 72 | 39 | 1,610 | 398 | -117.08057 | 24.555 | 298.15 | 0.854 | 11.963 | -3.567 |
Q.C.P.W.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 87 | 48 | 248 | 208 | -142.98195 | 37.698 | 298.15 | 0.757 | 5.853 | -1.745 |
C.C.F.G.W | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 73 | 41 | 1,941 | 1,738 | -120.82075 | 4.625 | 298.15 | 1.177 | 11.43 | -3.408 |
F.C.G.MeT.P | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 69 | 36 | 1,018 | 318 | -110.66801 | 19.705 | 298.15 | 0.569 | 10.375 | -3.093 |
Y.P.C.P.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H]1CO | 5 | 71 | 38 | 548 | 397 | -116.90198 | 11.3 | 298.15 | 0.879 | 8.655 | -2.581 |
P.Q.A.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 36 | 604 | 132 | -112.96365 | 49.368 | 298.15 | 0.479 | 9.478 | -2.826 |
W.L.MeG.G.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)CN(C)C1=O | 5 | 77 | 40 | 2,141 | 792 | -121.77234 | 22.936 | 298.15 | 0.448 | 12.276 | -3.66 |
q.V.C.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 77 | 37 | 1,752 | 834 | -119.12695 | 73.612 | 298.15 | 0.316 | 11.318 | -3.374 |
W.Meq.T.C.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 88 | 45 | 2,699 | 1,205 | -138.58892 | 14.436 | 298.15 | 0.456 | 12.488 | -3.723 |
Mey.Y.G.T.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 45 | 1,348 | 792 | -137.9748 | 19.918 | 298.15 | 0.725 | 10.209 | -3.044 |
V.N.I.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 36 | 2,824 | 1,056 | -115.05611 | 23.756 | 298.15 | 0.433 | 11.903 | -3.549 |
L.P.L.Mes.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 82 | 37 | 6,309 | 1,831 | -117.86955 | 11.819 | 298.15 | 0.743 | 13.999 | -4.174 |
I.C.W.Mew.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 101 | 53 | 7,757 | 4,088 | -157.14569 | 6.22 | 298.15 | 0.635 | 14.463 | -4.312 |
q.F.MeW.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 97 | 50 | 6,239 | 3,130 | -148.32092 | 23.278 | 298.15 | 0.891 | 12.761 | -3.805 |
F.S.I.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 1,238 | 551 | -119.72943 | 62.397 | 298.15 | 0.361 | 9.263 | -2.762 |
Mei.f.Y.Mes.F | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 97 | 50 | 6,622 | 2,007 | -148.61575 | 28.894 | 298.15 | 0.752 | 14.084 | -4.199 |
F.F.L.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 45 | 4,563 | 1,081 | -134.07877 | 16.09 | 298.15 | 0.643 | 14.409 | -4.296 |
A.N.G.I.T | CC[C@H](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)NC1=O | 5 | 64 | 32 | 1,180 | 318 | -103.21001 | 35.615 | 298.15 | 0.379 | 11.011 | -3.283 |
G.A.f.MeN.Met | C[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 71 | 37 | 3,091 | 689 | -114.92577 | 38.137 | 298.15 | 0.512 | 12.479 | -3.721 |
N.MeI.S.MeI.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 80 | 38 | 2,839 | 587 | -123.09986 | 50.272 | 298.15 | 0.397 | 12.637 | -3.768 |
S.p.MeL.A.Y | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 78 | 39 | 3,122 | 1,223 | -121.00156 | 10.593 | 298.15 | 0.696 | 12.928 | -3.854 |
Meq.MeY.G.MeC.l | CC(C)C[C@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 42 | 5,026 | 1,496 | -130.85729 | 51.989 | 298.15 | 0.672 | 12.531 | -3.736 |
S.N.Mel.f.Y | 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 | 1,688 | 881 | -140.22657 | 35.792 | 298.15 | 0.494 | 11.298 | -3.368 |
f.Y.Mel.P.MeY | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 101 | 52 | 5,411 | 2,311 | -153.95805 | 8.898 | 298.15 | 0.673 | 14.482 | -4.318 |
Mei.P.Mey.Mey.Mey | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 108 | 55 | 8,324 | 2,154 | -164.3508 | 8.796 | 298.15 | 0.718 | 16.073 | -4.792 |
I.l.T.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 85 | 38 | 4,145 | 1,046 | -121.03975 | 38.468 | 298.15 | 0.403 | 13.619 | -4.061 |
L.Y.C.F.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 3,112 | 2,065 | -133.81214 | 2.915 | 298.15 | 0.778 | 13.751 | -4.1 |
f.N.F.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 44 | 2,252 | 597 | -132.08604 | 26.733 | 298.15 | 0.531 | 13.241 | -3.948 |
Mel.N.P.L.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 40 | 2,770 | 646 | -126.80125 | 35.644 | 298.15 | 0.432 | 12.195 | -3.636 |
N.W.L.V.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 46 | 1,302 | 251 | -140.94276 | 57.335 | 298.15 | 0.293 | 10.814 | -3.224 |
T.G.G.Q.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC1=O | 5 | 62 | 33 | 267 | 137 | -106.53985 | 44.44 | 298.15 | 0.747 | 6.299 | -1.878 |
N.Q.w.Mec.G | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1CS | 5 | 76 | 42 | 1,643 | 1,250 | -128.34813 | 15.632 | 298.15 | 1.164 | 9.772 | -2.914 |
T.f.V.Y.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 46 | 9,524 | 4,757 | -140.06795 | 16.346 | 298.15 | 0.824 | 15.156 | -4.519 |
P.I.L.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 39 | 3,579 | 995 | -119.19039 | 19.263 | 298.15 | 0.598 | 14.494 | -4.321 |
F.MeA.P.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 80 | 39 | 3,866 | 672 | -119.26605 | 13.49 | 298.15 | 0.459 | 14.512 | -4.327 |
V.L.C.q.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 37 | 1,015 | 256 | -119.1319 | 47.813 | 298.15 | 0.416 | 11.375 | -3.392 |
MeL.c.MeI.F.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)N1C | 5 | 91 | 42 | 5,383 | 1,529 | -129.78006 | 34.593 | 298.15 | 0.42 | 14.497 | -4.322 |
F.MeN.I.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 95 | 47 | 3,755 | 1,119 | -141.58516 | 22.041 | 298.15 | 0.517 | 13.624 | -4.062 |
Y.P.I.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 42 | 2,647 | 924 | -130.50664 | 25.54 | 298.15 | 0.529 | 13.136 | -3.916 |
C.q.MeN.I.MeN | CC[C@H](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](CC(N)=O)N(C)C1=O | 5 | 81 | 41 | 1,951 | 851 | -131.21236 | 29.984 | 298.15 | 0.478 | 11.598 | -3.458 |
s.a.Mey.V.a | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC1=O | 5 | 71 | 36 | 1,793 | 261 | -112.51367 | 53.784 | 298.15 | 0.3 | 12.335 | -3.678 |
P.Y.Y.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 94 | 47 | 2,542 | 1,372 | -142.23752 | 53.228 | 298.15 | 0.333 | 11.191 | -3.337 |
MeG.I.S.MeC.MeY | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 5 | 78 | 39 | 5,113 | 2,229 | -122.07792 | 8.2 | 298.15 | 0.546 | 14.312 | -4.267 |
Q.V.I.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 43 | 2,474 | 639 | -133.03216 | 88.024 | 298.15 | 0.117 | 13.151 | -3.921 |
W.Y.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 43 | 1,296 | 985 | -128.8848 | 17.203 | 298.15 | 1.208 | 10.3 | -3.071 |
L.N.V.A.L | 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](CC(C)C)NC1=O | 5 | 78 | 36 | 5,094 | 1,440 | -114.97692 | 5.693 | 298.15 | 0.677 | 15.428 | -4.6 |
F.Met.l.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 42 | 1,828 | 397 | -129.59827 | 70.472 | 298.15 | 0.187 | 13.36 | -3.983 |
W.S.G.I.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 40 | 1,538 | 1,014 | -122.66734 | 12.984 | 298.15 | 0.687 | 10.725 | -3.198 |
T.V.q.Mes.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 68 | 34 | 652 | 170 | -110.44611 | 27.257 | 298.15 | 0.365 | 10.351 | -3.086 |
V.P.Q.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 477 | 146 | -113.85245 | 46.011 | 298.15 | 0.53 | 7.681 | -2.29 |
L.Men.N.N.MeT | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 81 | 41 | 1,292 | 233 | -132.03736 | 47.916 | 298.15 | 0.422 | 10.998 | -3.279 |
MeQ.Meq.A.C.s | 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)[C@H](CS)NC1=O | 5 | 72 | 37 | 906 | 348 | -119.2838 | 64.605 | 298.15 | 0.324 | 8.5 | -2.534 |
G.a.N.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)CNC1=O | 5 | 64 | 32 | 1,960 | 635 | -103.20853 | 37.486 | 298.15 | 0.527 | 11.205 | -3.341 |
w.W.S.q.F | NC(=O)CC[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 54 | 463 | 415 | -157.02948 | 14.717 | 298.15 | 0.829 | 7.959 | -2.373 |
MeL.w.G.A.MeC | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 77 | 39 | 3,015 | 730 | -118.52221 | 7.148 | 298.15 | 0.538 | 13.862 | -4.133 |
Mef.C.C.W.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 90 | 50 | 1,438 | 1,118 | -146.12355 | 9.139 | 298.15 | 0.693 | 10.636 | -3.171 |
T.W.Q.T.Meq | 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 | 871 | 323 | -145.91043 | 35.909 | 298.15 | 0.609 | 10.622 | -3.167 |
S.A.G.P.P | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 56 | 29 | 49 | 20 | -91.52836 | 73.69 | 298.15 | 0.294 | 3.774 | -1.125 |
I.Mei.T.W.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 96 | 47 | 2,861 | 352 | -144.84561 | 65.042 | 298.15 | 0.208 | 12.433 | -3.707 |
MeC.w.T.w.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 56 | 2,967 | 2,106 | -161.52487 | 9.688 | 298.15 | 0.918 | 12.078 | -3.601 |
S.i.G.T.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 75 | 39 | 2,052 | 1,076 | -120.23908 | 17.849 | 298.15 | 0.614 | 11.523 | -3.436 |
Y.C.A.Q.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 36 | 1,047 | 784 | -111.8532 | 17.469 | 298.15 | 0.849 | 9.872 | -2.943 |
P.G.N.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 65 | 35 | 347 | 128 | -106.68674 | 22.631 | 298.15 | 0.403 | 7.861 | -2.344 |
C.MeL.A.Q.N | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 74 | 37 | 2,750 | 1,411 | -118.38437 | 43.758 | 298.15 | 0.736 | 10.248 | -3.055 |
Y.A.Met.V.G | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 71 | 36 | 2,741 | 839 | -112.51208 | 35.431 | 298.15 | 0.587 | 11.91 | -3.551 |
q.MeS.Q.q.Q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 5 | 82 | 43 | 627 | 377 | -138.53941 | 18.965 | 298.15 | 0.706 | 7.852 | -2.341 |
y.s.F.N.y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 49 | 1,220 | 786 | -146.52915 | 29.811 | 298.15 | 0.483 | 7.888 | -2.352 |
Y.S.L.C.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 1,459 | 971 | -125.41766 | 10.632 | 298.15 | 0.654 | 11.009 | -3.282 |
P.T.A.s.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 5 | 63 | 32 | 671 | 194 | -101.92524 | 16.018 | 298.15 | 0.608 | 10.034 | -2.992 |
N.S.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 82 | 38 | 4,331 | 1,539 | -122.20126 | 39.193 | 298.15 | 0.653 | 13.589 | -4.052 |
Mey.MeS.Mef.W.P | CN1C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 5 | 99 | 53 | 4,007 | 1,255 | -155.35226 | 15.499 | 298.15 | 0.597 | 13.429 | -4.004 |
L.Men.I.P.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 93 | 45 | 6,626 | 1,492 | -139.26619 | 15.865 | 298.15 | 0.829 | 14.856 | -4.429 |
P.I.Y.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 48 | 2,978 | 1,189 | -141.72325 | 11.245 | 298.15 | 1.085 | 13.355 | -3.982 |
MeG.L.a.MeF.Mes | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC1=O | 5 | 76 | 37 | 4,557 | 1,230 | -114.76067 | 25.183 | 298.15 | 0.496 | 13.403 | -3.996 |
W.W.A.F.Meq | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 54 | 2,978 | 1,696 | -156.12655 | 21.565 | 298.15 | 0.711 | 11.171 | -3.331 |
G.F.A.q.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 38 | 1,328 | 215 | -117.19725 | 20.364 | 298.15 | 0.249 | 12.723 | -3.793 |
V.I.A.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 75 | 36 | 2,429 | 560 | -110.70277 | 58.388 | 298.15 | 0.366 | 12.37 | -3.688 |
MeA.MeA.T.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 77 | 38 | 3,168 | 581 | -118.84548 | 51.664 | 298.15 | 0.256 | 14.181 | -4.228 |
Q.F.S.P.w | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 47 | 924 | 766 | -139.71867 | 8.1 | 298.15 | 0.717 | 8.772 | -2.615 |
N.A.Q.P.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 41 | 352 | 224 | -126.7679 | 23.216 | 298.15 | 0.656 | 8.658 | -2.581 |
Mec.Q.N.N.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 5 | 83 | 46 | 635 | 403 | -141.18209 | 12.893 | 298.15 | 0.872 | 9.175 | -2.735 |
W.S.a.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 2,295 | 1,231 | -116.17637 | 25.667 | 298.15 | 0.593 | 11.913 | -3.552 |
N.l.l.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 38 | 3,829 | 1,615 | -122.20812 | 78.918 | 298.15 | 0.16 | 13.401 | -3.995 |
Mey.C.N.G.Mey | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 44 | 1,665 | 929 | -133.98258 | 9.898 | 298.15 | 0.909 | 12.007 | -3.58 |
Men.A.Meq.C.Men | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 75 | 39 | 1,969 | 513 | -124.88359 | 24.946 | 298.15 | 0.406 | 11.674 | -3.481 |
G.W.G.T.MeA | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 5 | 65 | 35 | 1,521 | 577 | -106.67296 | 16.357 | 298.15 | 0.484 | 11.448 | -3.413 |
Y.G.F.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 41 | 711 | 350 | -123.22214 | 12.37 | 298.15 | 0.561 | 10.605 | -3.162 |
MeG.MeG.f.P.N | CN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC1=O | 5 | 68 | 36 | 1,090 | 208 | -109.85776 | 40.84 | 298.15 | 0.462 | 9.069 | -2.704 |
Q.C.G.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 37 | 1,068 | 440 | -114.11273 | 38.925 | 298.15 | 0.596 | 9.252 | -2.758 |
V.Q.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 36 | 1,071 | 424 | -115.95539 | 33.565 | 298.15 | 0.437 | 11.053 | -3.296 |
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