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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.F.F.Y.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 107 | 55 | 3,257 | 972 | -162.72292 | 36.349 | 298.15 | 0.466 | 12.501 | -3.727 |
G.P.Y.A.Y.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 80 | 44 | 1,186 | 755 | -132.90333 | 9.604 | 298.15 | 0.687 | 10.813 | -3.224 |
L.Q.N.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 104 | 48 | 6,139 | 758 | -153.3179 | 83.049 | 298.15 | 0.101 | 16.035 | -4.781 |
G.Mef.L.L.G.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)CNC1=O | 6 | 85 | 41 | 3,356 | 497 | -126.70433 | 17.847 | 298.15 | 0.628 | 14.586 | -4.349 |
w.P.G.Mef.V.P | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 98 | 51 | 2,328 | 1,208 | -150.48423 | 22.278 | 298.15 | 0.732 | 11.908 | -3.55 |
V.S.N.Meq.Meq.Meq | CC(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](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 101 | 51 | 1,380 | 211 | -164.03252 | 83.15 | 298.15 | 0.113 | 11.31 | -3.372 |
Q.MeI.n.C.F.T | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 98 | 50 | 1,714 | 459 | -156.51404 | 48.588 | 298.15 | 0.45 | 11.323 | -3.376 |
T.A.P.T.F.Mey | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 96 | 50 | 2,852 | 1,209 | -152.79598 | 16.183 | 298.15 | 0.514 | 13.025 | -3.883 |
C.C.C.Meq.G.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 6 | 84 | 46 | 629 | 476 | -141.18191 | 41.877 | 298.15 | 1.099 | 7.597 | -2.265 |
A.f.MeN.Mev.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 102 | 50 | 2,741 | 425 | -155.53535 | 35.551 | 298.15 | 0.563 | 13.308 | -3.968 |
MeG.q.V.F.w.G | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CN(C)C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 50 | 1,632 | 477 | -149.50217 | 21.049 | 298.15 | 0.527 | 12.422 | -3.704 |
V.T.Y.T.C.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 46 | 1,498 | 718 | -146.22896 | 37.867 | 298.15 | 0.567 | 11.584 | -3.454 |
C.Mes.C.T.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 88 | 47 | 1,716 | 1,142 | -146.80284 | 27.051 | 298.15 | 0.767 | 10.543 | -3.143 |
V.Q.S.MeY.N.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 48 | 996 | 458 | -151.00681 | 46.557 | 298.15 | 0.219 | 10.828 | -3.228 |
N.T.Y.Meq.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 91 | 49 | 1,339 | 765 | -155.15306 | 19.782 | 298.15 | 0.618 | 9.863 | -2.941 |
T.Q.L.Q.V.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 100 | 49 | 3,578 | 678 | -157.54204 | 40.1 | 298.15 | 0.778 | 12.48 | -3.721 |
G.T.A.t.Mes.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 73 | 37 | 1,523 | 462 | -119.8385 | 35.616 | 298.15 | 0.692 | 11.23 | -3.348 |
F.MeC.MeC.G.I.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 95 | 49 | 4,236 | 2,343 | -148.98962 | 29.466 | 298.15 | 0.754 | 13.081 | -3.9 |
L.MeQ.q.N.q.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 103 | 51 | 3,258 | 986 | -163.14577 | 71.891 | 298.15 | 0.287 | 12.478 | -3.72 |
P.P.T.S.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 86 | 42 | 1,436 | 497 | -132.75518 | 34.514 | 298.15 | 0.602 | 10.438 | -3.112 |
Q.I.G.Mes.Met.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 6 | 88 | 43 | 1,985 | 865 | -138.09449 | 65.473 | 298.15 | 0.233 | 11.335 | -3.38 |
L.N.A.G.S.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 75 | 38 | 894 | 314 | -121.36683 | 20.563 | 298.15 | 0.374 | 9.638 | -2.874 |
L.Men.S.N.V.V | CC(C)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](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 93 | 45 | 2,295 | 291 | -144.71535 | 33.752 | 298.15 | 0.425 | 12.074 | -3.6 |
L.Q.N.F.MeA.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 97 | 49 | 1,915 | 426 | -151.35776 | 42.125 | 298.15 | 0.338 | 12.053 | -3.594 |
Q.A.MeN.V.V.N | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 90 | 45 | 1,220 | 89 | -143.98167 | 83.383 | 298.15 | 0.185 | 12.049 | -3.593 |
W.W.L.G.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 55 | 3,709 | 1,104 | -163.41437 | 62.73 | 298.15 | 0.14 | 13.763 | -4.104 |
L.MeT.P.Mef.S.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 108 | 55 | 1,386 | 270 | -165.96086 | 72.533 | 298.15 | 0.247 | 12.272 | -3.659 |
L.n.Y.n.G.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 89 | 48 | 1,145 | 575 | -150.27305 | 15.448 | 298.15 | 0.7 | 11.565 | -3.448 |
T.F.Mes.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](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 103 | 50 | 4,365 | 1,294 | -157.1665 | 43.382 | 298.15 | 0.569 | 13.442 | -4.008 |
G.W.Q.S.V.F | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 51 | 950 | 232 | -153.56691 | 28.184 | 298.15 | 0.696 | 10.587 | -3.156 |
I.S.C.L.W.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 111 | 57 | 7,042 | 3,375 | -170.72549 | 27.291 | 298.15 | 0.878 | 13.796 | -4.113 |
A.f.F.P.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 100 | 51 | 3,781 | 1,488 | -153.41623 | 9.315 | 298.15 | 0.549 | 13.375 | -3.988 |
a.MeI.Y.V.Y.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N1C | 6 | 110 | 56 | 4,185 | 1,051 | -167.80271 | 11.767 | 298.15 | 0.717 | 14.572 | -4.345 |
V.W.L.W.V.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 59 | 3,548 | 730 | -176.25201 | 71.75 | 298.15 | 0.222 | 14.376 | -4.286 |
I.W.MeY.G.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 53 | 1,408 | 434 | -159.91222 | 52.748 | 298.15 | 0.328 | 10.746 | -3.204 |
n.W.P.Y.MeQ.W | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 6 | 117 | 65 | 3,378 | 2,352 | -191.19442 | 9.347 | 298.15 | 1.209 | 12.317 | -3.672 |
C.A.V.S.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 84 | 41 | 1,808 | 623 | -131.95949 | 32.515 | 298.15 | 0.392 | 11.891 | -3.545 |
Men.t.N.F.MeT.C | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 49 | 2,819 | 876 | -154.24191 | 25.699 | 298.15 | 0.571 | 11.302 | -3.37 |
C.G.W.P.n.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N1C | 6 | 92 | 48 | 2,704 | 899 | -146.34749 | 18.405 | 298.15 | 0.712 | 11.967 | -3.568 |
W.P.T.Mei.P.W | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 112 | 58 | 3,287 | 1,716 | -171.78977 | 44.661 | 298.15 | 0.644 | 12.078 | -3.601 |
L.MeT.MeT.P.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 88 | 42 | 2,196 | 304 | -135.66603 | 74.084 | 298.15 | 0.276 | 12.732 | -3.796 |
T.F.P.W.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 106 | 58 | 1,597 | 696 | -170.61563 | 30.796 | 298.15 | 1.02 | 10.691 | -3.188 |
I.F.S.A.F.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 56 | 4,058 | 1,449 | -165.12395 | 39.84 | 298.15 | 0.763 | 13.343 | -3.978 |
S.G.F.L.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 83 | 41 | 2,224 | 1,040 | -127.59873 | 33.707 | 298.15 | 0.502 | 11.571 | -3.45 |
V.s.C.S.C.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 6 | 77 | 40 | 1,819 | 970 | -129.76169 | 47.809 | 298.15 | 0.783 | 9.803 | -2.923 |
C.MeL.Y.F.Mef.Mef | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 120 | 62 | 5,948 | 2,473 | -181.85777 | 30.735 | 298.15 | 0.715 | 14.368 | -4.284 |
Mes.F.MeA.N.f.f | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 101 | 54 | 1,650 | 409 | -160.71211 | 41.017 | 298.15 | 0.505 | 11.952 | -3.563 |
I.S.Y.A.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 89 | 45 | 2,951 | 1,258 | -141.06873 | 10.741 | 298.15 | 0.717 | 13.229 | -3.944 |
Mew.N.l.Mew.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 120 | 62 | 3,180 | 1,052 | -185.90662 | 57.749 | 298.15 | 0.306 | 13.233 | -3.945 |
P.W.C.P.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 93 | 48 | 2,532 | 1,512 | -144.16967 | 11.472 | 298.15 | 0.912 | 11.489 | -3.425 |
F.N.I.Mec.MeL.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C1=O | 6 | 116 | 58 | 12,588 | 5,315 | -174.90648 | 10.859 | 298.15 | 0.997 | 15.39 | -4.588 |
G.I.w.I.V.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 48 | 4,476 | 709 | -147.1181 | 9.536 | 298.15 | 0.402 | 15.136 | -4.513 |
F.T.T.S.I.l | CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 97 | 47 | 2,411 | 1,068 | -148.40593 | 64.477 | 298.15 | 0.218 | 12.427 | -3.705 |
A.w.F.Mes.W.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 58 | 1,846 | 811 | -168.68943 | 21.256 | 298.15 | 0.749 | 10.826 | -3.228 |
A.F.S.V.F.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 87 | 45 | 1,612 | 520 | -136.15919 | 56.035 | 298.15 | 0.45 | 11.761 | -3.507 |
Y.Mel.Mey.I.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 120 | 60 | 5,562 | 3,026 | -184.90387 | 29.482 | 298.15 | 0.437 | 12.493 | -3.725 |
i.i.t.Mec.W.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 6 | 107 | 53 | 2,809 | 692 | -164.09057 | 45.003 | 298.15 | 0.399 | 11.96 | -3.566 |
MeG.Y.C.I.MeG.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 6 | 88 | 45 | 3,066 | 1,609 | -140.52157 | 17.739 | 298.15 | 0.685 | 12.191 | -3.635 |
G.MeW.MeW.F.A.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 105 | 57 | 1,288 | 311 | -166.5308 | 34.7 | 298.15 | 0.346 | 12.177 | -3.63 |
W.L.S.Q.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 104 | 52 | 2,009 | 598 | -159.83842 | 43.713 | 298.15 | 0.608 | 12.407 | -3.699 |
A.W.C.N.P.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 84 | 46 | 1,392 | 1,035 | -140.09879 | 6.273 | 298.15 | 1.126 | 11.458 | -3.416 |
I.V.Q.a.y.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 48 | 2,642 | 1,071 | -148.9406 | 75.414 | 298.15 | 0.276 | 11.998 | -3.577 |
MeF.MeF.A.A.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 102 | 51 | 5,648 | 725 | -154.40968 | 8.863 | 298.15 | 0.111 | 15.991 | -4.768 |
L.A.W.T.W.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@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 115 | 62 | 2,980 | 1,296 | -180.61277 | 24.391 | 298.15 | 0.538 | 13.333 | -3.975 |
T.F.P.I.A.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 6 | 87 | 43 | 2,969 | 596 | -132.92968 | 21.783 | 298.15 | 0.379 | 13.51 | -4.028 |
T.C.l.MeG.F.S | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 6 | 85 | 43 | 1,664 | 584 | -134.91566 | 19.244 | 298.15 | 0.761 | 12.134 | -3.618 |
Q.A.i.Meq.V.s | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 93 | 45 | 1,840 | 498 | -144.71145 | 87.936 | 298.15 | 0.104 | 11.438 | -3.41 |
S.I.S.V.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 78 | 38 | 1,773 | 864 | -124.00739 | 21.755 | 298.15 | 0.541 | 10.87 | -3.241 |
W.a.L.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 102 | 49 | 3,652 | 919 | -150.36676 | 2.14 | 298.15 | 0.151 | 14.696 | -4.381 |
Mel.Mei.t.Mel.S.S | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 6 | 102 | 46 | 5,887 | 1,195 | -149.33765 | 56.063 | 298.15 | 0.475 | 13.56 | -4.043 |
F.MeC.MeC.G.a.P | C[C@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 79 | 41 | 2,066 | 437 | -125.85604 | 20.296 | 298.15 | 0.737 | 12.641 | -3.769 |
Q.MeQ.s.V.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 46 | 2,320 | 685 | -148.77463 | 78.484 | 298.15 | 0.263 | 12.273 | -3.659 |
G.G.G.MeA.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)CNC(=O)CNC(=O)CNC1=O | 6 | 62 | 32 | 617 | 187 | -102.19851 | 41.875 | 298.15 | 0.4 | 8.449 | -2.519 |
W.L.MeQ.G.A.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 96 | 48 | 2,960 | 1,076 | -147.27741 | 71.041 | 298.15 | 0.236 | 13.693 | -4.083 |
L.A.Q.F.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 103 | 53 | 2,955 | 698 | -160.92494 | 44.723 | 298.15 | 0.723 | 12.797 | -3.816 |
Mef.MeA.V.L.S.Mel | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 6 | 104 | 48 | 5,808 | 1,085 | -149.76775 | 26.628 | 298.15 | 0.452 | 14.304 | -4.265 |
s.S.l.l.P.F | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 6 | 94 | 46 | 3,039 | 1,179 | -143.328 | 19.896 | 298.15 | 0.442 | 13.51 | -4.028 |
T.Mef.MeF.MeA.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 116 | 59 | 5,640 | 1,504 | -174.6231 | 48.083 | 298.15 | 0.39 | 13.736 | -4.095 |
F.Y.C.T.L.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 102 | 53 | 2,918 | 1,346 | -162.65042 | 8.316 | 298.15 | 0.795 | 13.101 | -3.906 |
P.T.Y.G.V.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 49 | 1,693 | 880 | -149.64108 | 23.366 | 298.15 | 0.755 | 11.723 | -3.495 |
MeG.MeW.n.W.MeW.N | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C1=O | 6 | 116 | 65 | 2,695 | 1,058 | -189.53009 | 18.07 | 298.15 | 0.856 | 12.814 | -3.82 |
G.P.Men.Mev.L.n | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 90 | 44 | 3,168 | 296 | -139.63238 | 54.944 | 298.15 | 0.441 | 11.373 | -3.391 |
MeC.A.V.I.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 49 | 4,411 | 905 | -148.00942 | 21.171 | 298.15 | 0.541 | 13.544 | -4.038 |
MeW.Mel.Mec.A.A.MeW | CC(C)C[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 110 | 56 | 7,827 | 1,934 | -166.64824 | 6.639 | 298.15 | 0.631 | 14.611 | -4.356 |
Met.n.Mev.MeN.C.Mew | CC(C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 6 | 105 | 54 | 3,670 | 1,220 | -167.41327 | 52.394 | 298.15 | 0.489 | 13.142 | -3.918 |
T.V.T.C.P.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 80 | 40 | 823 | 296 | -129.42003 | 65.03 | 298.15 | 0.29 | 9.144 | -2.726 |
Y.C.T.P.Y.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 88 | 48 | 1,339 | 732 | -146.55203 | 13.571 | 298.15 | 1.09 | 11.483 | -3.424 |
I.Y.C.MeA.C.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 46 | 4,264 | 1,074 | -143.60616 | 33.905 | 298.15 | 0.68 | 12.94 | -3.858 |
G.Mel.L.MeI.V.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 108 | 46 | 8,733 | 1,994 | -146.6392 | 57.038 | 298.15 | 0.253 | 15.926 | -4.748 |
A.V.T.Y.A.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 48 | 2,513 | 1,061 | -147.48312 | 14.985 | 298.15 | 0.431 | 12.979 | -3.87 |
L.Mef.y.T.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 108 | 56 | 3,474 | 1,448 | -168.70885 | 23.278 | 298.15 | 0.623 | 12.403 | -3.698 |
Y.l.N.N.F.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 107 | 55 | 4,042 | 1,061 | -168.16934 | 36.965 | 298.15 | 0.565 | 13.55 | -4.04 |
I.G.V.C.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 6 | 84 | 42 | 1,269 | 205 | -134.39038 | 22.929 | 298.15 | 0.699 | 12.494 | -3.725 |
Y.S.Mes.Y.G.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 6 | 91 | 50 | 1,153 | 632 | -154.87135 | 21.645 | 298.15 | 0.778 | 9.511 | -2.836 |
F.s.s.Q.Y.G | NC(=O)CC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 87 | 48 | 1,218 | 926 | -147.62556 | 10.013 | 298.15 | 0.823 | 10.084 | -3.007 |
MeN.MeQ.MeF.a.G.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)NCC(=O)N1C | 6 | 94 | 48 | 3,296 | 374 | -150.0919 | 60.095 | 298.15 | 0.245 | 12.688 | -3.783 |
t.Y.MeQ.C.G.P | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 87 | 46 | 2,466 | 1,537 | -143.57866 | 16.803 | 298.15 | 0.895 | 11.781 | -3.513 |
A.G.Y.S.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 91 | 51 | 1,183 | 555 | -153.77948 | 16.441 | 298.15 | 0.873 | 10.378 | -3.094 |
MeA.n.W.Q.n.Q | C[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 99 | 54 | 446 | 131 | -166.77722 | 72.338 | 298.15 | 0.452 | 6.524 | -1.945 |
G.A.MeC.Mel.T.t | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 81 | 39 | 4,024 | 1,486 | -126.36152 | 24.591 | 298.15 | 0.7 | 12.646 | -3.77 |
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