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.V.I.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 36 | 2,289 | 738 | -115.05454 | 8.295 | 298.15 | 0.638 | 13.13 | -3.915 |
V.W.N.Mes.t | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 752 | 314 | -133.07196 | 64.547 | 298.15 | 0.287 | 9.894 | -2.95 |
T.MeI.G.a.P | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 67 | 32 | 1,675 | 203 | -102.03615 | 35.878 | 298.15 | 0.544 | 12.797 | -3.815 |
Y.Q.W.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 88 | 47 | 1,570 | 765 | -140.742 | 36.794 | 298.15 | 0.232 | 9.824 | -2.929 |
C.N.L.C.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 2,228 | 1,412 | -120.52236 | 13.846 | 298.15 | 0.744 | 10.99 | -3.277 |
S.MeC.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 36 | 3,020 | 940 | -115.79345 | 43.097 | 298.15 | 0.412 | 12.852 | -3.832 |
L.G.G.S.MeT | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 5 | 61 | 30 | 924 | 214 | -97.60868 | 33.349 | 298.15 | 0.407 | 10.918 | -3.255 |
C.I.S.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 35 | 1,749 | 628 | -111.6096 | 17.068 | 298.15 | 0.69 | 12.446 | -3.711 |
A.A.Y.Y.P | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 1,428 | 505 | -123.23604 | 13.481 | 298.15 | 0.914 | 11.979 | -3.572 |
t.G.Men.t.G | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 59 | 31 | 708 | 207 | -100.93891 | 49.445 | 298.15 | 0.523 | 9.379 | -2.796 |
G.V.T.F.Mef | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 41 | 2,759 | 916 | -123.322 | 25.264 | 298.15 | 0.482 | 12.864 | -3.835 |
G.L.G.A.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 57 | 29 | 742 | 236 | -92.8076 | 36.222 | 298.15 | 0.549 | 9.995 | -2.98 |
S.A.I.W.W | 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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,315 | 1,563 | -138.80553 | 37.74 | 298.15 | 0.582 | 10.635 | -3.171 |
Mew.Mel.c.W.G | CC(C)C[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 48 | 4,082 | 2,123 | -141.1544 | 6.568 | 298.15 | 0.797 | 14.39 | -4.29 |
a.S.C.MeI.a | CC[C@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 64 | 31 | 2,404 | 505 | -99.9541 | 20.642 | 298.15 | 0.654 | 12.268 | -3.658 |
L.L.P.N.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 77 | 37 | 2,153 | 904 | -118.02832 | 31.519 | 298.15 | 0.493 | 12.352 | -3.683 |
q.I.F.MeN.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 44 | 4,142 | 2,190 | -136.35924 | 32.666 | 298.15 | 0.529 | 12.789 | -3.813 |
Y.w.N.C.w | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 94 | 54 | 1,488 | 1,335 | -157.11987 | 8.441 | 298.15 | 1.352 | 10.821 | -3.226 |
q.Q.A.P.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 36 | 125 | 72 | -115.02903 | 20.838 | 298.15 | 0.411 | 6.677 | -1.991 |
T.c.MeL.a.P | CC(C)C[C@H]1C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N1C | 5 | 71 | 34 | 4,460 | 1,329 | -108.45387 | 11.446 | 298.15 | 0.94 | 13.684 | -4.08 |
W.Q.P.Y.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 96 | 53 | 1,204 | 941 | -154.61826 | 4.651 | 298.15 | 0.728 | 11.289 | -3.366 |
l.A.I.C.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 66 | 31 | 4,190 | 1,844 | -99.0556 | 18.022 | 298.15 | 0.869 | 13.257 | -3.953 |
F.MeV.Mel.w.Y | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 106 | 54 | 4,852 | 1,883 | -158.63128 | 22.451 | 298.15 | 0.679 | 14.598 | -4.352 |
T.C.I.A.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 35 | 2,211 | 586 | -112.62705 | 58.139 | 298.15 | 0.352 | 12.44 | -3.709 |
Y.q.MeI.S.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 82 | 42 | 997 | 381 | -132.57098 | 18.263 | 298.15 | 0.332 | 11.105 | -3.311 |
T.S.Y.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 37 | 1,141 | 556 | -115.56351 | 15.677 | 298.15 | 0.59 | 10.232 | -3.051 |
S.W.S.MeI.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 82 | 42 | 2,342 | 1,103 | -128.72247 | 21.835 | 298.15 | 0.676 | 11.828 | -3.527 |
T.Q.P.q.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 45 | 1,348 | 487 | -140.33187 | 19.47 | 298.15 | 0.688 | 11.3 | -3.369 |
A.I.Y.a.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 37 | 2,870 | 806 | -115.68101 | 31.414 | 298.15 | 0.642 | 12.176 | -3.63 |
A.C.I.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 35 | 2,411 | 958 | -107.61302 | 22.883 | 298.15 | 0.56 | 12.492 | -3.724 |
Y.C.C.MeW.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 90 | 50 | 3,583 | 2,556 | -146.12177 | 2.294 | 298.15 | 0.731 | 13.785 | -4.11 |
Y.w.N.F.F | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 56 | 2,453 | 1,763 | -161.01789 | 11.528 | 298.15 | 1 | 11.772 | -3.51 |
V.W.T.Q.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 44 | 1,042 | 258 | -136.24641 | 60.063 | 298.15 | 0.406 | 11.103 | -3.31 |
S.n.A.I.c | 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](CS)NC1=O | 5 | 65 | 33 | 3,367 | 1,954 | -106.45139 | 7.148 | 298.15 | 0.757 | 12.343 | -3.68 |
S.w.MeA.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 2,066 | 772 | -120.2408 | 10.883 | 298.15 | 0.41 | 11.919 | -3.554 |
c.Mey.G.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 68 | 35 | 3,857 | 1,383 | -108.51808 | 10.548 | 298.15 | 0.851 | 13.937 | -4.155 |
A.s.C.F.s | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 5 | 63 | 34 | 974 | 545 | -106.24257 | 19.715 | 298.15 | 0.886 | 9.752 | -2.908 |
A.Y.W.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 95 | 51 | 3,790 | 2,086 | -150.04182 | 11.655 | 298.15 | 0.944 | 13.162 | -3.924 |
W.MeQ.I.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 46 | 6,811 | 3,955 | -139.7609 | 58.576 | 298.15 | 0.502 | 12.546 | -3.74 |
w.C.I.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 48 | 2,533 | 1,567 | -143.8234 | 41.3 | 298.15 | 0.569 | 11.178 | -3.333 |
T.P.S.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 579 | 135 | -115.76908 | 36.727 | 298.15 | 0.291 | 9.434 | -2.813 |
W.S.V.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 46 | 3,666 | 2,017 | -137.39547 | 37.699 | 298.15 | 0.575 | 12.589 | -3.754 |
P.I.Mef.Mef.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 98 | 47 | 6,100 | 820 | -140.41524 | 27.899 | 298.15 | 0.569 | 14.782 | -4.407 |
F.P.Y.G.MeY | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 86 | 47 | 2,035 | 728 | -138.11857 | 4.716 | 298.15 | 0.495 | 12.821 | -3.822 |
Q.I.C.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 34 | 1,445 | 597 | -109.61871 | 38.98 | 298.15 | 0.623 | 9.701 | -2.892 |
S.L.a.F.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O | 5 | 71 | 36 | 3,146 | 2,126 | -111.67734 | 12.719 | 298.15 | 0.883 | 12.432 | -3.706 |
I.T.C.Y.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 41 | 2,486 | 1,468 | -129.32361 | 29.413 | 298.15 | 0.786 | 11.292 | -3.367 |
c.C.Mev.N.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 69 | 36 | 1,807 | 700 | -115.30107 | 21.396 | 298.15 | 0.816 | 11.633 | -3.468 |
S.V.S.p.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 69 | 35 | 352 | 114 | -112.60439 | 52.038 | 298.15 | 0.442 | 7.144 | -2.13 |
F.N.P.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 81 | 41 | 1,819 | 742 | -125.7677 | 27.417 | 298.15 | 0.645 | 11.612 | -3.462 |
A.MeG.MeG.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H](C)NC1=O | 5 | 63 | 30 | 2,412 | 204 | -96.70746 | 74.882 | 298.15 | 0.212 | 12.098 | -3.607 |
MeN.P.V.N.MeN | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 957 | 139 | -126.95572 | 63.369 | 298.15 | 0.38 | 10.211 | -3.044 |
T.A.S.V.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 73 | 34 | 2,787 | 460 | -110.27993 | 42.293 | 298.15 | 0.279 | 12.866 | -3.836 |
MeV.W.MeV.Q.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 51 | 5,611 | 1,978 | -153.40909 | 42.153 | 298.15 | 0.483 | 12.924 | -3.853 |
C.Mef.T.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 91 | 47 | 1,835 | 826 | -140.64848 | 37.4 | 298.15 | 0.545 | 11.628 | -3.467 |
F.C.V.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 36 | 4,126 | 1,969 | -110.77785 | 30.972 | 298.15 | 0.894 | 13.171 | -3.927 |
I.C.I.Y.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 46 | 4,567 | 3,055 | -140.15642 | 13.655 | 298.15 | 0.849 | 13.862 | -4.133 |
T.q.V.q.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 1,816 | 721 | -128.71352 | 80.646 | 298.15 | 0.129 | 11.481 | -3.423 |
W.MeS.N.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 559 | 160 | -149.3737 | 32.105 | 298.15 | 0.692 | 8.94 | -2.665 |
MeS.T.L.A.c | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 68 | 33 | 2,336 | 903 | -107.19146 | 14.202 | 298.15 | 0.71 | 12.301 | -3.667 |
I.Q.L.T.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 41 | 1,750 | 749 | -131.87796 | 65.174 | 298.15 | 0.189 | 12.149 | -3.622 |
W.P.Q.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 96 | 47 | 2,453 | 653 | -142.92787 | 59.076 | 298.15 | 0.264 | 12.01 | -3.581 |
L.Y.A.MeF.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 43 | 3,846 | 465 | -129.66779 | 15.799 | 298.15 | 0.51 | 15.007 | -4.474 |
T.T.Mel.Mel.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 40 | 7,824 | 2,730 | -129.27776 | 28.331 | 298.15 | 0.52 | 15.303 | -4.563 |
V.a.W.Mew.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O | 5 | 101 | 55 | 2,934 | 1,535 | -157.37732 | 35.558 | 298.15 | 0.502 | 12.026 | -3.586 |
n.MeG.F.N.G | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C1=O | 5 | 65 | 36 | 452 | 241 | -111.02278 | 26.191 | 298.15 | 0.526 | 7.986 | -2.381 |
S.L.F.V.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 39 | 1,518 | 447 | -120.09249 | 28.518 | 298.15 | 0.439 | 12.902 | -3.847 |
I.Y.T.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 92 | 43 | 8,824 | 5,121 | -134.67943 | 40.652 | 298.15 | 0.786 | 13.721 | -4.091 |
MeY.f.V.F.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 100 | 53 | 2,616 | 869 | -153.11402 | 35.134 | 298.15 | 0.58 | 12.686 | -3.782 |
L.N.L.Meq.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 92 | 45 | 7,536 | 4,456 | -139.5252 | 45.967 | 298.15 | 0.481 | 14.096 | -4.203 |
MeC.W.n.a.c | C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 73 | 40 | 937 | 465 | -121.93644 | 26.275 | 298.15 | 0.531 | 8.799 | -2.623 |
Mev.G.Mev.s.Men | CC(C)[C@@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 73 | 35 | 1,420 | 60 | -112.70433 | 87.06 | 298.15 | 0.199 | 11.829 | -3.527 |
G.l.F.L.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 92 | 46 | 4,585 | 2,224 | -136.49779 | 45.749 | 298.15 | 0.441 | 13.195 | -3.934 |
Q.G.Y.W.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 86 | 47 | 1,924 | 1,223 | -141.63836 | 25.281 | 298.15 | 0.75 | 9.818 | -2.927 |
MeS.S.Met.F.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 79 | 41 | 1,295 | 458 | -129.39243 | 25.18 | 298.15 | 0.544 | 11.177 | -3.332 |
S.I.L.F.T | 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](CC(C)C)NC1=O | 5 | 83 | 40 | 2,413 | 674 | -125.16699 | 1.105 | 298.15 | 0.387 | 12.432 | -3.707 |
Meq.Mef.w.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 102 | 51 | 3,815 | 1,318 | -152.49468 | 32.095 | 298.15 | 0.34 | 13.672 | -4.076 |
P.Q.Y.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 41 | 791 | 454 | -128.39718 | 29.415 | 298.15 | 0.865 | 8.084 | -2.41 |
MeY.MeY.G.MeG.n | CN1CC(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NCC1=O | 5 | 79 | 43 | 2,624 | 926 | -130.73727 | 22.165 | 298.15 | 0.375 | 11.005 | -3.281 |
p.N.F.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 72 | 39 | 1,002 | 498 | -119.5207 | 18.176 | 298.15 | 0.763 | 9.503 | -2.833 |
P.Q.F.MeC.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 85 | 45 | 1,558 | 781 | -134.32101 | 20.78 | 298.15 | 0.699 | 9.828 | -2.93 |
Q.A.T.Mew.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 1,989 | 582 | -132.17637 | 26.114 | 298.15 | 0.362 | 12.23 | -3.646 |
i.Q.Q.S.Mec | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 39 | 1,987 | 951 | -125.61439 | 30.079 | 298.15 | 0.806 | 11.395 | -3.398 |
Mei.F.Q.Y.MeY | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 104 | 54 | 3,743 | 1,842 | -161.46301 | 24.493 | 298.15 | 0.463 | 13.04 | -3.888 |
G.F.Q.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 74 | 38 | 1,308 | 679 | -118.09349 | 20.754 | 298.15 | 0.67 | 10.132 | -3.021 |
V.W.Q.Y.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 1,779 | 1,204 | -137.57344 | 23.955 | 298.15 | 0.608 | 10.116 | -3.016 |
Y.y.P.y.Y | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 98 | 55 | 2,313 | 1,812 | -161.17144 | 10.382 | 298.15 | 1.184 | 11.662 | -3.477 |
Q.S.MeC.F.MeC | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 76 | 40 | 1,894 | 1,015 | -124.58795 | 7.501 | 298.15 | 0.617 | 11.975 | -3.57 |
T.Men.Mef.a.c | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 75 | 39 | 3,510 | 1,002 | -121.34075 | 23.468 | 298.15 | 0.543 | 12.421 | -3.703 |
A.S.S.S.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 60 | 32 | 907 | 681 | -104.99785 | 16.413 | 298.15 | 0.747 | 8.276 | -2.467 |
Mec.i.C.MeG.Men | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)CN(C)C(=O)[C@H](CS)NC1=O | 5 | 71 | 35 | 3,751 | 883 | -111.97025 | 5.886 | 298.15 | 0.546 | 14.28 | -4.258 |
N.C.F.G.n | NC(=O)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 37 | 398 | 309 | -114.27295 | 21.378 | 298.15 | 0.784 | 7.071 | -2.108 |
MeI.N.Mey.N.MeN | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 91 | 47 | 1,529 | 416 | -146.93466 | 69.994 | 298.15 | 0.295 | 11.676 | -3.481 |
L.L.T.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 35 | 3,647 | 1,253 | -112.54941 | 36.451 | 298.15 | 0.61 | 13.747 | -4.099 |
a.Mef.MeI.Y.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 47 | 5,361 | 1,534 | -142.49685 | 18.236 | 298.15 | 0.612 | 14.454 | -4.309 |
MeI.MeY.MeI.T.G | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 5 | 89 | 42 | 7,893 | 1,863 | -131.49823 | 35.597 | 298.15 | 0.569 | 14.944 | -4.455 |
W.T.Y.N.N | C[C@@H](O)[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](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 49 | 728 | 437 | -148.13794 | 26.539 | 298.15 | 0.748 | 8.699 | -2.594 |
V.P.N.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 1,105 | 519 | -133.10039 | 18.674 | 298.15 | 0.499 | 10.515 | -3.135 |
L.L.W.G.s | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 40 | 3,016 | 1,872 | -122.50619 | 39.071 | 298.15 | 0.566 | 11.78 | -3.512 |
N.G.F.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 41 | 928 | 426 | -123.48702 | 21.886 | 298.15 | 0.805 | 10.078 | -3.005 |
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