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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.n.T.P.G.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 67 | 36 | 201 | 121 | -115.93211 | 34.776 | 298.15 | 0.489 | 5.919 | -1.765 |
Met.W.T.C.Y.MeG | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N1C | 6 | 97 | 52 | 4,391 | 1,905 | -158.45689 | 17.834 | 298.15 | 0.798 | 13.565 | -4.044 |
Mel.Q.F.p.G.c | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](CS)C(=O)N1C | 6 | 91 | 46 | 3,286 | 1,724 | -141.77089 | 29.578 | 298.15 | 0.899 | 11.656 | -3.475 |
Mel.n.I.G.W.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 113 | 58 | 5,768 | 1,252 | -173.07228 | 10.638 | 298.15 | 0.473 | 14.65 | -4.368 |
T.F.Y.P.Men.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 53 | 2,447 | 1,328 | -162.4609 | 23.199 | 298.15 | 0.866 | 12.748 | -3.801 |
MeI.i.V.P.Mes.P | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 99 | 45 | 5,341 | 1,234 | -142.36037 | 26.984 | 298.15 | 0.629 | 14.315 | -4.268 |
Y.Q.W.A.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=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@@H](C)O)NC1=O | 6 | 105 | 55 | 1,874 | 840 | -167.14909 | 16.008 | 298.15 | 0.488 | 12.598 | -3.756 |
L.N.W.L.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 109 | 54 | 5,277 | 1,150 | -166.44417 | 78.211 | 298.15 | 0.15 | 14.049 | -4.189 |
Q.V.I.Q.Mef.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 111 | 53 | 3,285 | 587 | -165.03767 | 70.742 | 298.15 | 0.134 | 14.344 | -4.277 |
G.L.MeL.T.MeC.MeQ | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 6 | 96 | 45 | 4,629 | 1,617 | -144.61738 | 47.458 | 298.15 | 0.274 | 12.487 | -3.723 |
MeN.Meq.MeC.MeN.i.c | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 98 | 49 | 3,908 | 1,497 | -156.79406 | 67.029 | 298.15 | 0.272 | 12.744 | -3.8 |
N.W.W.L.MeW.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 119 | 65 | 2,979 | 874 | -190.27202 | 20.32 | 298.15 | 0.718 | 12.117 | -3.613 |
P.Q.A.MeA.N.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 6 | 88 | 46 | 1,519 | 457 | -141.8554 | 40.969 | 298.15 | 0.633 | 10.778 | -3.213 |
T.A.F.F.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 54 | 3,031 | 1,505 | -161.46104 | 36.354 | 298.15 | 0.47 | 12.928 | -3.854 |
F.W.y.MeY.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 127 | 66 | 6,566 | 2,879 | -193.60035 | 40.236 | 298.15 | 0.566 | 13.188 | -3.932 |
A.MeW.MeG.MeW.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 6 | 104 | 54 | 5,318 | 1,237 | -160.32263 | 8.403 | 298.15 | 0.413 | 13.833 | -4.124 |
MeS.A.T.Mev.Y.MeS | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 92 | 46 | 3,383 | 936 | -146.13835 | 24.11 | 298.15 | 0.655 | 13.281 | -3.96 |
a.P.S.Mes.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 79 | 39 | 1,603 | 711 | -126.16923 | 26.758 | 298.15 | 0.586 | 11.522 | -3.435 |
W.L.Y.Mes.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 111 | 56 | 3,199 | 1,704 | -171.03844 | 39.47 | 298.15 | 0.473 | 12.18 | -3.631 |
S.Q.F.G.V.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 46 | 829 | 289 | -143.76379 | 12.987 | 298.15 | 0.448 | 11.299 | -3.369 |
a.V.V.I.L.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 90 | 40 | 3,585 | 612 | -127.65677 | 54.194 | 298.15 | 0.304 | 14.696 | -4.381 |
W.S.N.Q.G.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 94 | 53 | 173 | 158 | -160.9681 | 25.533 | 298.15 | 0.731 | 6.54 | -1.95 |
c.Mef.C.MeA.G.f | C[C@H]1C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 85 | 45 | 1,633 | 584 | -135.4181 | 15.793 | 298.15 | 0.56 | 11.769 | -3.509 |
I.t.MeS.G.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 88 | 45 | 1,582 | 374 | -139.4129 | 17.544 | 298.15 | 0.365 | 11.984 | -3.573 |
F.L.T.S.V.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 44 | 2,786 | 1,183 | -138.00474 | 44.4 | 298.15 | 0.418 | 11.663 | -3.477 |
a.Y.Mes.C.G.Q | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 80 | 43 | 1,644 | 907 | -135.08527 | 42.863 | 298.15 | 0.701 | 9.534 | -2.843 |
G.c.C.Mef.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 6 | 85 | 44 | 3,110 | 2,003 | -136.52281 | 10.578 | 298.15 | 0.601 | 11.715 | -3.493 |
S.F.S.p.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 81 | 43 | 1,030 | 687 | -134.80372 | 30.112 | 298.15 | 0.606 | 7.973 | -2.377 |
S.G.F.N.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 82 | 44 | 1,290 | 661 | -137.42677 | 23.562 | 298.15 | 0.556 | 10.24 | -3.053 |
A.V.L.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](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 97 | 44 | 3,833 | 1,076 | -140.48668 | 80.47 | 298.15 | 0.127 | 13.926 | -4.152 |
MeW.I.Mes.F.MeY.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 124 | 64 | 4,413 | 1,439 | -191.51484 | 43.509 | 298.15 | 0.566 | 12.55 | -3.742 |
G.MeV.q.S.Q.Q | CC(C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 6 | 88 | 45 | 559 | 103 | -144.87865 | 26.649 | 298.15 | 0.321 | 10.251 | -3.056 |
Mei.W.V.L.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 127 | 61 | 12,484 | 3,960 | -182.41029 | 27.447 | 298.15 | 0.638 | 15.683 | -4.676 |
P.Y.Y.t.a.N | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 6 | 94 | 51 | 1,004 | 396 | -156.14227 | 19.966 | 298.15 | 0.844 | 10.965 | -3.269 |
C.a.P.i.t.n | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=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 | 6 | 82 | 41 | 1,603 | 723 | -130.95713 | 25.386 | 298.15 | 0.388 | 11.248 | -3.353 |
A.T.I.P.MeN.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 90 | 43 | 4,815 | 1,319 | -137.20285 | 30.986 | 298.15 | 0.544 | 12.341 | -3.679 |
P.MeI.Y.C.Y.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 109 | 57 | 3,737 | 1,753 | -170.03752 | 5.056 | 298.15 | 0.812 | 14.55 | -4.338 |
C.A.V.I.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 41 | 5,823 | 2,247 | -130.89629 | 6.116 | 298.15 | 0.555 | 14.635 | -4.363 |
P.Mec.N.F.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 47 | 1,343 | 664 | -145.10658 | 16.869 | 298.15 | 0.892 | 11.098 | -3.309 |
MeY.V.I.A.W.Q | 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](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 110 | 56 | 4,759 | 1,794 | -169.4136 | 33.25 | 298.15 | 0.334 | 13.06 | -3.894 |
Q.Y.C.L.Meq.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 102 | 53 | 2,165 | 844 | -166.19147 | 38.515 | 298.15 | 0.582 | 11.068 | -3.3 |
S.N.Mev.L.Mef.Mef | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 109 | 54 | 4,737 | 733 | -164.81864 | 42.684 | 298.15 | 0.318 | 12.605 | -3.758 |
W.I.MeG.P.MeN.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O | 6 | 108 | 57 | 2,285 | 405 | -168.89859 | 28.583 | 298.15 | 0.521 | 12.36 | -3.685 |
N.Y.P.F.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 90 | 49 | 710 | 254 | -148.88918 | 22.296 | 298.15 | 0.739 | 9.823 | -2.929 |
S.W.I.N.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 53 | 2,026 | 1,073 | -160.80763 | 40.117 | 298.15 | 0.703 | 11.673 | -3.48 |
A.W.Y.W.MeA.G | C[C@@H]1NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 99 | 55 | 2,328 | 803 | -160.21291 | 16.809 | 298.15 | 0.617 | 12.416 | -3.702 |
t.I.T.N.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 87 | 42 | 2,500 | 812 | -135.94643 | 33.207 | 298.15 | 0.613 | 12.731 | -3.796 |
MeF.L.I.W.T.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 54 | 3,575 | 1,393 | -162.90598 | 50.765 | 298.15 | 0.338 | 14.271 | -4.255 |
C.W.P.L.L.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 50 | 5,308 | 3,669 | -151.51259 | 19.542 | 298.15 | 0.688 | 12.663 | -3.776 |
A.F.T.S.Q.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 86 | 46 | 237 | 59 | -144.6667 | 76.57 | 298.15 | 0.33 | 7.379 | -2.2 |
L.V.MeG.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 87 | 39 | 2,397 | 492 | -124.48663 | 58.711 | 298.15 | 0.163 | 14.13 | -4.213 |
A.F.MeL.Y.A.S | 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)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 94 | 48 | 4,307 | 1,307 | -146.56887 | 8.876 | 298.15 | 0.629 | 14.378 | -4.287 |
p.Mev.V.Mef.Mes.Mes | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 100 | 48 | 5,661 | 1,222 | -149.64189 | 34.639 | 298.15 | 0.496 | 13.745 | -4.098 |
S.P.N.Mew.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 101 | 55 | 1,172 | 521 | -167.03364 | 14.802 | 298.15 | 0.568 | 10.938 | -3.261 |
L.P.W.C.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](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 108 | 55 | 4,930 | 3,061 | -165.15425 | 16.566 | 298.15 | 0.772 | 13.527 | -4.033 |
V.P.G.W.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 50 | 2,395 | 1,303 | -149.2251 | 17.932 | 298.15 | 0.528 | 12.174 | -3.63 |
A.F.W.L.c.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 6 | 108 | 58 | 5,323 | 2,873 | -168.88576 | 14.953 | 298.15 | 0.763 | 12.796 | -3.815 |
W.Q.W.S.P.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 61 | 1,066 | 813 | -178.34966 | 10.712 | 298.15 | 1.034 | 9.28 | -2.767 |
P.n.L.S.T.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 6 | 93 | 48 | 1,702 | 889 | -150.73714 | 38.803 | 298.15 | 0.521 | 10.626 | -3.168 |
L.L.W.V.T.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 53 | 3,055 | 880 | -164.02053 | 42.138 | 298.15 | 0.303 | 13.323 | -3.972 |
C.G.Y.P.T.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 91 | 49 | 2,627 | 1,012 | -149.71306 | 25.383 | 298.15 | 0.846 | 12.211 | -3.641 |
p.L.w.S.Mef.Q | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 56 | 1,752 | 669 | -168.39335 | 29.009 | 298.15 | 0.452 | 11.893 | -3.546 |
MeT.MeV.T.c.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N1C | 6 | 100 | 47 | 5,378 | 1,862 | -151.85742 | 20.02 | 298.15 | 0.518 | 13.279 | -3.959 |
S.C.N.V.N.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 42 | 802 | 302 | -136.1878 | 50.695 | 298.15 | 0.576 | 9.824 | -2.929 |
MeT.W.MeT.I.MeT.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 105 | 52 | 3,210 | 475 | -162.55229 | 33.013 | 298.15 | 0.459 | 13.498 | -4.024 |
C.V.MeG.MeA.N.MeF | 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](C)N(C)C(=O)CN(C)C1=O | 6 | 87 | 44 | 3,578 | 833 | -136.447 | 30.694 | 298.15 | 0.328 | 12.688 | -3.783 |
N.Y.G.Mef.S.c | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 6 | 87 | 48 | 1,780 | 1,045 | -146.80945 | 24.727 | 298.15 | 0.627 | 9.006 | -2.685 |
Mey.Q.C.P.W.Mey | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 114 | 62 | 1,570 | 764 | -184.27642 | 12.418 | 298.15 | 0.733 | 11.172 | -3.331 |
S.A.P.N.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 45 | 1,396 | 677 | -139.4245 | 22.162 | 298.15 | 0.527 | 11.302 | -3.37 |
N.V.I.T.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 40 | 996 | 300 | -129.61071 | 60.351 | 298.15 | 0.233 | 9.883 | -2.947 |
MeV.Mev.Mei.V.W.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 6 | 124 | 60 | 5,826 | 998 | -179.24034 | 82.323 | 298.15 | 0.095 | 15.061 | -4.49 |
c.n.MeA.T.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 6 | 83 | 43 | 1,157 | 297 | -139.36284 | 30.452 | 298.15 | 0.376 | 10.241 | -3.053 |
N.Q.Mec.L.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 47 | 6,928 | 3,997 | -150.29973 | 29.06 | 298.15 | 0.574 | 13.327 | -3.974 |
t.S.W.L.F.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 53 | 1,905 | 1,026 | -161.53476 | 60.014 | 298.15 | 0.38 | 11.059 | -3.297 |
I.W.P.T.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 104 | 51 | 3,360 | 1,542 | -156.58433 | 51.932 | 298.15 | 0.368 | 11.895 | -3.547 |
MeF.MeQ.Q.MeF.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 110 | 57 | 1,579 | 380 | -173.75116 | 70.681 | 298.15 | 0.144 | 10.848 | -3.234 |
Men.Men.MeF.Y.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=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 | 6 | 111 | 58 | 3,956 | 1,310 | -177.8246 | 17.328 | 298.15 | 0.357 | 13.305 | -3.967 |
F.y.N.Y.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 104 | 58 | 976 | 366 | -175.36908 | 19.304 | 298.15 | 0.399 | 10.738 | -3.202 |
V.l.MeW.F.Y.A | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 113 | 58 | 8,430 | 2,834 | -171.47004 | 1.424 | 298.15 | 0.732 | 16.277 | -4.853 |
L.p.Q.Q.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 105 | 49 | 3,989 | 716 | -155.47608 | 74.634 | 298.15 | 0.159 | 14.063 | -4.193 |
MeT.G.C.Meq.MeT.P | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 86 | 43 | 2,184 | 676 | -138.1764 | 45.404 | 298.15 | 0.636 | 11.256 | -3.356 |
A.L.A.N.F.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 83 | 42 | 922 | 139 | -130.03956 | 64.708 | 298.15 | 0.297 | 11.772 | -3.51 |
MeW.T.I.f.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 112 | 59 | 4,030 | 2,225 | -175.61584 | 40.404 | 298.15 | 0.71 | 12.929 | -3.855 |
G.G.MeS.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 82 | 42 | 1,403 | 689 | -132.57625 | 24.219 | 298.15 | 0.362 | 10.423 | -3.108 |
C.MeG.c.f.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 6 | 81 | 41 | 2,183 | 810 | -126.86494 | 47.982 | 298.15 | 0.592 | 11.25 | -3.354 |
C.W.G.MeS.L.MeI | CC[C@H](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](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 97 | 48 | 4,689 | 1,766 | -148.08515 | 0.939 | 298.15 | 0.637 | 12.785 | -3.812 |
P.I.T.N.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 45 | 2,534 | 738 | -144.43849 | 34.251 | 298.15 | 0.423 | 12.984 | -3.871 |
G.F.y.P.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 6 | 89 | 49 | 480 | 196 | -143.72044 | 14.65 | 298.15 | 0.492 | 9.593 | -2.86 |
A.W.F.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 91 | 48 | 1,761 | 583 | -143.90205 | 64.406 | 298.15 | 0.356 | 11.965 | -3.567 |
Q.N.q.a.W.N | C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 53 | 296 | 141 | -163.60969 | 46.592 | 298.15 | 0.668 | 5.938 | -1.77 |
P.Mev.MeQ.MeQ.S.S | CC(C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 95 | 47 | 2,129 | 654 | -150.92497 | 49.124 | 298.15 | 0.429 | 10.53 | -3.139 |
G.N.Q.V.P.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 89 | 47 | 1,024 | 469 | -145.93599 | 30.175 | 298.15 | 0.556 | 9.181 | -2.737 |
n.V.G.Mey.G.P | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 6 | 82 | 43 | 1,453 | 551 | -133.09978 | 20.606 | 298.15 | 0.88 | 11.714 | -3.492 |
F.Q.P.Q.N.F | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 102 | 55 | 317 | 182 | -166.41801 | 59.433 | 298.15 | 0.652 | 5.973 | -1.781 |
A.C.T.G.I.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 75 | 38 | 1,406 | 595 | -122.45803 | 19.91 | 298.15 | 0.45 | 11.529 | -3.437 |
N.MeW.Men.MeQ.F.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 6 | 119 | 65 | 3,476 | 1,540 | -194.12153 | 13.321 | 298.15 | 0.689 | 13.316 | -3.97 |
A.MeY.C.l.MeY.P | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 102 | 52 | 7,467 | 3,437 | -158.31459 | 7.832 | 298.15 | 0.697 | 14.514 | -4.327 |
Q.S.W.N.N.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 94 | 53 | 392 | 389 | -164.49877 | 18.605 | 298.15 | 0.966 | 6.579 | -1.961 |
MeN.L.c.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 92 | 43 | 4,817 | 1,758 | -137.39347 | 31.494 | 298.15 | 0.534 | 14.138 | -4.215 |
P.V.I.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 98 | 45 | 3,345 | 525 | -142.63833 | 83.756 | 298.15 | 0.115 | 13.234 | -3.946 |
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