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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.F.Meq.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,874 | 1,256 | -116.97382 | 17.431 | 298.15 | 0.747 | 11.713 | -3.492 |
W.S.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 2,117 | 1,152 | -119.13494 | 10.589 | 298.15 | 0.961 | 12.615 | -3.761 |
T.S.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 1,868 | 576 | -88.01444 | 12.883 | 298.15 | 0.625 | 11.672 | -3.48 |
Met.W.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 71 | 36 | 3,349 | 1,677 | -109.7473 | 37.809 | 298.15 | 0.769 | 12.355 | -3.684 |
S.P.S.y | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H]1CO | 4 | 57 | 31 | 496 | 313 | -96.39009 | 19.892 | 298.15 | 0.932 | 7.709 | -2.298 |
Mes.Mes.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 61 | 29 | 2,245 | 557 | -95.15524 | 33.634 | 298.15 | 0.449 | 11.478 | -3.422 |
a.A.Q.Mef | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 31 | 551 | 33 | -94.85636 | 84.777 | 298.15 | 0.234 | 9.038 | -2.695 |
Mev.P.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 71 | 31 | 2,864 | 89 | -97.79935 | 22.854 | 298.15 | 0.341 | 14.478 | -4.317 |
w.G.C.C | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N1 | 4 | 53 | 30 | 823 | 785 | -89.92458 | 2.376 | 298.15 | 0.925 | 10.533 | -3.14 |
S.Men.A.F | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 1,428 | 444 | -95.74927 | 26.813 | 298.15 | 0.785 | 10.986 | -3.275 |
Mey.P.T.a | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 32 | 1,191 | 272 | -98.65694 | 27.042 | 298.15 | 0.42 | 10.692 | -3.188 |
A.n.V.Y | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 32 | 1,539 | 400 | -98.93713 | 23.391 | 298.15 | 0.491 | 11.533 | -3.439 |
W.MeW.t.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 84 | 44 | 4,198 | 1,574 | -129.13174 | 33.484 | 298.15 | 0.568 | 13.258 | -3.953 |
C.W.MeN.MeY | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 76 | 42 | 3,031 | 1,236 | -124.81309 | 9.141 | 298.15 | 0.799 | 12.367 | -3.687 |
a.G.W.C | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 52 | 29 | 526 | 329 | -86.68216 | 10.961 | 298.15 | 0.931 | 9.697 | -2.891 |
i.G.Y.MeW | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 74 | 39 | 2,533 | 982 | -115.06489 | 16.456 | 298.15 | 0.584 | 13.229 | -3.944 |
S.V.Q.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 51 | 26 | 224 | 63 | -84.03401 | 41.318 | 298.15 | 0.196 | 6.776 | -2.02 |
W.P.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 37 | 3,181 | 861 | -112.72756 | 15.103 | 298.15 | 0.644 | 12.915 | -3.85 |
MeT.MeY.N.F | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 40 | 1,771 | 234 | -121.0581 | 26.739 | 298.15 | 0.303 | 11.1 | -3.31 |
C.MeL.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 31 | 7,773 | 3,394 | -98.88163 | 16.161 | 298.15 | 0.671 | 15.063 | -4.491 |
C.P.V.N | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 850 | 285 | -88.54169 | 32.517 | 298.15 | 0.9 | 9.612 | -2.866 |
S.Mef.I.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 72 | 34 | 3,350 | 142 | -105.09426 | 38.98 | 298.15 | 0.272 | 13.778 | -4.108 |
P.F.i.w | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 2,477 | 1,303 | -116.31603 | 10.049 | 298.15 | 1.079 | 12.545 | -3.74 |
G.G.T.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 39 | 21 | 147 | 58 | -68.93227 | 72.605 | 298.15 | 0.497 | 4.484 | -1.337 |
S.Y.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 37 | 1,167 | 692 | -109.63227 | 10.572 | 298.15 | 0.731 | 10.471 | -3.122 |
MeY.L.Q.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 84 | 43 | 4,481 | 2,077 | -130.56046 | 9.178 | 298.15 | 0.676 | 13.819 | -4.12 |
T.N.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 900 | 212 | -95.69609 | 47.001 | 298.15 | 0.488 | 9.361 | -2.791 |
L.Y.N.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 42 | 2,836 | 1,956 | -124.73026 | 16.459 | 298.15 | 0.958 | 12.035 | -3.588 |
N.MeF.C.p | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 62 | 33 | 982 | 352 | -100.2613 | 10.132 | 298.15 | 0.565 | 10.002 | -2.982 |
MeI.s.MeI.W | 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](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 79 | 38 | 5,018 | 1,987 | -115.99316 | 38.168 | 298.15 | 0.385 | 13.129 | -3.915 |
S.MeG.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 4 | 50 | 24 | 1,799 | 245 | -77.5345 | 31.215 | 298.15 | 0.367 | 11.542 | -3.441 |
F.c.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 2,539 | 1,121 | -104.43874 | 26.282 | 298.15 | 0.906 | 11.066 | -3.299 |
n.n.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 4 | 52 | 29 | 106 | 106 | -92.95942 | 39.736 | 298.15 | 0.451 | 3.344 | -0.997 |
Mec.A.Mev.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 65 | 29 | 2,891 | 70 | -92.5514 | 37.172 | 298.15 | 0.348 | 14.376 | -4.286 |
S.MeL.Y.A | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 32 | 3,236 | 1,057 | -99.66676 | 17.574 | 298.15 | 0.566 | 13.122 | -3.912 |
N.T.P.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 774 | 351 | -105.15969 | 21.852 | 298.15 | 0.865 | 9.48 | -2.827 |
MeI.MeA.y.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 78 | 36 | 4,929 | 251 | -111.42936 | 41.546 | 298.15 | 0.444 | 14.984 | -4.467 |
Mei.MeF.f.f | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 85 | 43 | 4,267 | 787 | -124.46675 | 15.864 | 298.15 | 0.737 | 14.869 | -4.433 |
W.T.P.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 35 | 551 | 283 | -104.48907 | 16.069 | 298.15 | 1.009 | 9.196 | -2.742 |
V.MeY.c.c | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 32 | 2,788 | 949 | -98.92954 | 8.184 | 298.15 | 0.892 | 13.053 | -3.892 |
MeY.MeC.MeG.t | C[C@H](O)[C@H]1NC(=O)CN(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 32 | 3,691 | 674 | -99.74482 | 15.908 | 298.15 | 0.553 | 14.397 | -4.292 |
Q.q.Mev.C | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 32 | 1,233 | 409 | -102.37999 | 54.69 | 298.15 | 0.525 | 9.098 | -2.712 |
I.W.MeW.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 90 | 48 | 3,928 | 1,961 | -136.78821 | 12.279 | 298.15 | 0.811 | 13.828 | -4.123 |
V.MeL.Q.C | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 66 | 31 | 1,331 | 282 | -99.05252 | 45.123 | 298.15 | 0.232 | 10.962 | -3.268 |
MeC.V.Mel.q | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 69 | 32 | 2,646 | 797 | -102.21231 | 57.166 | 298.15 | 0.566 | 10.989 | -3.277 |
S.W.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 1,701 | 1,085 | -112.99475 | 21.433 | 298.15 | 0.658 | 9.63 | -2.871 |
N.F.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 60 | 31 | 1,191 | 419 | -94.85463 | 14.594 | 298.15 | 0.689 | 11.511 | -3.432 |
T.T.P.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 30 | 527 | 178 | -96.59629 | 63.723 | 298.15 | 0.671 | 7.509 | -2.239 |
L.MeS.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 2,860 | 674 | -94.26788 | 24.794 | 298.15 | 0.599 | 12.421 | -3.703 |
V.Met.MeQ.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 33 | 4,304 | 740 | -106.19772 | 31.434 | 298.15 | 0.561 | 13.6 | -4.055 |
W.F.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 2,838 | 1,141 | -120.49294 | 19.778 | 298.15 | 0.665 | 13.575 | -4.047 |
N.C.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 2,218 | 1,110 | -91.70618 | 6.071 | 298.15 | 0.867 | 12.029 | -3.586 |
W.S.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 348 | 235 | -94.73109 | 28.97 | 298.15 | 0.757 | 7.178 | -2.14 |
V.MeC.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 3,177 | 438 | -92.55361 | 37.019 | 298.15 | 0.256 | 13.014 | -3.88 |
W.MeA.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 35 | 3,583 | 1,162 | -106.50471 | 33.715 | 298.15 | 0.703 | 13.039 | -3.888 |
F.A.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 31 | 1,646 | 313 | -93.68527 | 27.942 | 298.15 | 0.7 | 12.09 | -3.605 |
s.Q.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 70 | 35 | 3,145 | 989 | -108.42168 | 27.011 | 298.15 | 0.535 | 11.719 | -3.494 |
C.Q.c.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 726 | 489 | -83.29664 | 14.894 | 298.15 | 0.851 | 8.816 | -2.628 |
V.Q.W.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 1,189 | 764 | -118.59561 | 21.38 | 298.15 | 0.832 | 10.217 | -3.046 |
P.P.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 13 | 5 | -79.94597 | 54.313 | 298.15 | 0.249 | 4.231 | -1.262 |
C.Met.Q.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 62 | 32 | 2,065 | 1,000 | -103.27836 | 26.355 | 298.15 | 0.853 | 9.874 | -2.944 |
F.S.F.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 36 | 2,330 | 542 | -107.31199 | 20.462 | 298.15 | 0.243 | 12.693 | -3.784 |
A.F.MeF.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 37 | 3,241 | 311 | -109.58119 | 20.549 | 298.15 | 0.384 | 14.622 | -4.36 |
Y.F.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 40 | 1,210 | 888 | -120.31812 | 21.921 | 298.15 | 1.111 | 9.493 | -2.83 |
I.W.Mey.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 42 | 6,670 | 2,258 | -124.57017 | 17.502 | 298.15 | 0.726 | 14.543 | -4.336 |
Mel.N.G.T | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 57 | 28 | 1,977 | 373 | -90.36641 | 19.906 | 298.15 | 0.542 | 12.494 | -3.725 |
A.n.n.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 52 | 29 | 469 | 260 | -92.95812 | 24.843 | 298.15 | 0.843 | 7.774 | -2.318 |
Q.W.Q.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 80 | 41 | 1,210 | 444 | -124.93365 | 49.641 | 298.15 | 0.646 | 10.104 | -3.013 |
L.N.V.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 27 | 1,654 | 351 | -86.30052 | 18.397 | 298.15 | 0.575 | 12.461 | -3.715 |
MeQ.N.MeQ.Y | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 75 | 40 | 1,494 | 574 | -124.59427 | 35.911 | 298.15 | 0.752 | 10.295 | -3.07 |
L.F.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 2,384 | 852 | -96.93375 | 23.598 | 298.15 | 1.021 | 12.03 | -3.587 |
Q.L.Y.Men | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 3,334 | 1,741 | -118.09607 | 19.783 | 298.15 | 0.617 | 12.23 | -3.646 |
MeL.F.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 68 | 32 | 3,197 | 510 | -97.86162 | 19.74 | 298.15 | 0.642 | 14.458 | -4.311 |
y.A.y.MeL | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 74 | 38 | 4,229 | 916 | -114.57381 | 7.384 | 298.15 | 0.612 | 15.403 | -4.592 |
P.Meq.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 34 | 1,602 | 125 | -103.3522 | 49.378 | 298.15 | 0.393 | 10.368 | -3.091 |
A.Men.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 59 | 32 | 2,253 | 800 | -99.82547 | 10.909 | 298.15 | 0.82 | 12.087 | -3.604 |
P.W.Y.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 41 | 3,106 | 1,032 | -120.39333 | 12.872 | 298.15 | 0.807 | 13.775 | -4.107 |
I.T.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 1,747 | 459 | -94.2716 | 31.296 | 298.15 | 0.449 | 12.612 | -3.76 |
n.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 57 | 29 | 1,070 | 360 | -92.80206 | 61.118 | 298.15 | 0.501 | 8.703 | -2.595 |
T.C.P.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 498 | 283 | -92.60871 | 27.586 | 298.15 | 1.011 | 8.13 | -2.424 |
MeS.S.Q.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CO | 4 | 53 | 28 | 639 | 390 | -92.15629 | 56.663 | 298.15 | 0.959 | 6.525 | -1.945 |
C.I.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 64 | 33 | 1,863 | 755 | -99.34928 | 14.773 | 298.15 | 0.776 | 12.538 | -3.738 |
N.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 29 | 1,501 | 416 | -93.53274 | 35.577 | 298.15 | 0.631 | 11.487 | -3.425 |
G.W.V.MeA | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 4 | 60 | 31 | 1,259 | 253 | -92.93422 | 41.322 | 298.15 | 0.618 | 11.297 | -3.368 |
MeS.Mes.Mec.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 59 | 29 | 1,474 | 172 | -95.23512 | 46.027 | 298.15 | 0.295 | 11.659 | -3.476 |
F.S.Q.w | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 1,096 | 906 | -118.38589 | 10.826 | 298.15 | 1.19 | 9.782 | -2.916 |
S.F.S.Mes | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 56 | 30 | 1,461 | 677 | -94.21309 | 25.99 | 298.15 | 1.111 | 9.958 | -2.969 |
Y.Q.W.n | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 43 | 1,872 | 1,726 | -128.05982 | 3.75 | 298.15 | 1.322 | 10.957 | -3.267 |
C.N.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 30 | 4,972 | 1,635 | -95.87844 | 6.855 | 298.15 | 0.827 | 14.323 | -4.271 |
F.T.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 673 | 262 | -95.7555 | 31.975 | 298.15 | 0.67 | 10.251 | -3.056 |
Mew.S.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 3,587 | 1,866 | -106.57586 | 8.357 | 298.15 | 0.699 | 13.318 | -3.971 |
C.MeL.N.F | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 67 | 34 | 4,055 | 1,432 | -104.43401 | 20.704 | 298.15 | 1.005 | 13.441 | -4.007 |
c.T.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 4 | 61 | 31 | 2,249 | 817 | -95.67601 | 14.773 | 298.15 | 0.589 | 12.388 | -3.693 |
s.MeF.MeW.Q | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 78 | 42 | 2,833 | 1,392 | -124.71529 | 34.194 | 298.15 | 0.893 | 10.865 | -3.239 |
A.I.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 28 | 584 | 76 | -85.19528 | 39.88 | 298.15 | 0.403 | 10.691 | -3.188 |
P.A.W.f | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 727 | 355 | -106.8188 | 10.573 | 298.15 | 0.736 | 10.489 | -3.127 |
C.W.F.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 66 | 37 | 1,374 | 1,113 | -107.98135 | 4.391 | 298.15 | 1.208 | 11.637 | -3.469 |
W.N.MeN.Mes | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 4 | 69 | 38 | 623 | 223 | -116.33111 | 33.975 | 298.15 | 0.724 | 8.935 | -2.664 |
P.A.V.MeW | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 67 | 34 | 1,529 | 171 | -101.43066 | 28.364 | 298.15 | 0.469 | 12.511 | -3.73 |
P.S.Mew.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 882 | 184 | -105.49273 | 42.118 | 298.15 | 0.574 | 9.869 | -2.943 |
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