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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.W.N.F.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 115 | 57 | 4,263 | 490 | -171.67053 | 16.469 | 298.15 | 0.436 | 12.892 | -3.844 |
I.f.MeN.P.MeN.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 101 | 51 | 3,303 | 522 | -156.67353 | 42.787 | 298.15 | 0.54 | 12.66 | -3.775 |
MeA.V.MeL.MeT.n.F | CC(C)C[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 102 | 49 | 5,382 | 695 | -153.09676 | 54.36 | 298.15 | 0.415 | 13.298 | -3.965 |
V.Mew.F.N.Men.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 117 | 62 | 4,956 | 906 | -183.54983 | 29.548 | 298.15 | 0.567 | 13.276 | -3.958 |
P.N.W.N.S.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 101 | 57 | 763 | 760 | -169.96288 | 7.398 | 298.15 | 1.126 | 8.947 | -2.668 |
C.I.F.Q.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 91 | 47 | 1,262 | 287 | -146.11146 | 23.184 | 298.15 | 0.549 | 11.969 | -3.569 |
C.i.F.W.C.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 51 | 1,352 | 741 | -153.56194 | 17.907 | 298.15 | 0.764 | 10.549 | -3.145 |
G.L.P.Q.T.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 82 | 41 | 1,889 | 891 | -130.94993 | 11.665 | 298.15 | 0.703 | 12.252 | -3.653 |
T.S.G.W.F.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 87 | 48 | 859 | 472 | -145.69461 | 19.508 | 298.15 | 0.857 | 9.68 | -2.886 |
Q.I.G.T.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 90 | 44 | 2,415 | 1,076 | -141.54056 | 44.6 | 298.15 | 0.389 | 12.692 | -3.784 |
V.W.Mev.L.T.V | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 108 | 51 | 5,200 | 1,279 | -157.52051 | 80.62 | 298.15 | 0.095 | 15.4 | -4.591 |
MeV.MeV.MeG.V.MeV.W | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 107 | 50 | 6,593 | 1,037 | -153.43569 | 38.022 | 298.15 | 0.309 | 13.229 | -3.944 |
G.A.F.P.S.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 83 | 45 | 1,223 | 618 | -136.05787 | 7.365 | 298.15 | 0.615 | 11.372 | -3.391 |
I.V.Y.I.MeQ.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 114 | 53 | 9,212 | 3,193 | -165.7785 | 19.923 | 298.15 | 0.523 | 14.749 | -4.397 |
F.Meq.P.A.Men.T | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 95 | 49 | 1,157 | 276 | -152.25599 | 35.014 | 298.15 | 0.26 | 11.601 | -3.459 |
W.I.W.G.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 58 | 1,616 | 1,174 | -170.60635 | 17.59 | 298.15 | 0.559 | 11.063 | -3.298 |
L.V.G.Y.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 53 | 3,640 | 1,864 | -159.75006 | 41.84 | 298.15 | 0.279 | 13.451 | -4.01 |
A.P.S.G.S.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 70 | 37 | 343 | 219 | -119.09803 | 41.239 | 298.15 | 0.849 | 6.786 | -2.023 |
V.Y.f.A.P.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 88 | 46 | 1,906 | 925 | -138.32604 | 27.052 | 298.15 | 0.561 | 11.591 | -3.456 |
Y.T.W.P.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 54 | 2,950 | 2,010 | -162.88711 | 12.618 | 298.15 | 0.732 | 12.513 | -3.731 |
A.L.Y.G.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 46 | 2,675 | 324 | -143.61938 | 28.284 | 298.15 | 0.531 | 12.386 | -3.693 |
S.V.P.MeV.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 99 | 46 | 3,576 | 602 | -146.69874 | 56.683 | 298.15 | 0.218 | 12.464 | -3.716 |
S.W.Y.L.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 106 | 57 | 2,767 | 1,533 | -169.27828 | 1.38 | 298.15 | 0.787 | 12.526 | -3.734 |
n.y.V.P.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 95 | 48 | 2,314 | 1,097 | -149.01967 | 38.556 | 298.15 | 0.708 | 11.327 | -3.377 |
A.L.W.G.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 6 | 89 | 44 | 3,592 | 1,453 | -134.44755 | 60.185 | 298.15 | 0.459 | 12.946 | -3.86 |
Mew.Mew.V.G.A.G | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)CNC1=O | 6 | 94 | 50 | 1,127 | 327 | -147.57627 | 49.435 | 298.15 | 0.427 | 11.552 | -3.444 |
Mel.N.N.P.MeV.q | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 6 | 100 | 49 | 3,116 | 815 | -155.62545 | 75.188 | 298.15 | 0.19 | 13.456 | -4.012 |
f.p.Men.T.p.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 96 | 49 | 3,933 | 696 | -151.97935 | 19.723 | 298.15 | 0.559 | 13.221 | -3.942 |
L.Q.L.G.Y.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 97 | 48 | 3,282 | 929 | -150.84785 | 55.124 | 298.15 | 0.488 | 13.592 | -4.052 |
a.a.Mes.Mes.MeY.G | C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 6 | 79 | 41 | 1,120 | 184 | -129.403 | 52.362 | 298.15 | 0.424 | 11.248 | -3.353 |
A.A.V.N.i.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)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 85 | 40 | 2,063 | 356 | -127.8198 | 42.272 | 298.15 | 0.33 | 13.139 | -3.917 |
S.S.C.A.l.Mev | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 81 | 39 | 2,924 | 958 | -126.35615 | 34.325 | 298.15 | 0.471 | 12.19 | -3.634 |
I.F.Q.T.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 112 | 55 | 3,265 | 1,222 | -167.99062 | 68.138 | 298.15 | 0.187 | 13.694 | -4.083 |
F.G.F.P.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 82 | 44 | 624 | 290 | -131.98017 | 20.55 | 298.15 | 0.839 | 10.527 | -3.139 |
MeN.Met.N.T.Y.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 6 | 94 | 50 | 2,802 | 979 | -159.14365 | 19.28 | 298.15 | 0.69 | 13.108 | -3.908 |
P.MeS.Q.Mei.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 108 | 49 | 5,871 | 1,458 | -156.19099 | 33.256 | 298.15 | 0.483 | 13.971 | -4.165 |
G.Met.MeW.Mel.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 6 | 109 | 53 | 10,258 | 3,149 | -164.0003 | 35.903 | 298.15 | 0.677 | 14.462 | -4.312 |
S.Y.T.G.T.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 89 | 45 | 1,412 | 599 | -142.97428 | 44.045 | 298.15 | 0.564 | 11.807 | -3.52 |
Mel.G.V.I.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 48 | 4,932 | 1,434 | -149.94189 | 37.538 | 298.15 | 0.643 | 13.897 | -4.144 |
N.P.C.MeL.N.Men | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 6 | 92 | 47 | 5,675 | 1,608 | -149.37493 | 16.558 | 298.15 | 0.773 | 13.702 | -4.085 |
G.I.MeC.F.L.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 6 | 93 | 45 | 3,972 | 1,641 | -140.35094 | 7.941 | 298.15 | 0.603 | 14.322 | -4.27 |
S.F.G.C.S.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N1 | 6 | 80 | 44 | 672 | 566 | -133.96264 | 4.533 | 298.15 | 1.144 | 9.982 | -2.976 |
A.p.V.Y.Y.T | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 50 | 1,549 | 694 | -152.80998 | 42.639 | 298.15 | 0.438 | 11.349 | -3.384 |
q.MeT.MeA.G.A.a | C[C@@H]1NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 6 | 74 | 37 | 1,606 | 151 | -119.21161 | 49.376 | 298.15 | 0.468 | 11.673 | -3.48 |
P.Mev.n.L.s.T | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 6 | 91 | 44 | 1,053 | 279 | -141.27624 | 72.835 | 298.15 | 0.218 | 11.301 | -3.369 |
L.A.T.V.C.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 94 | 47 | 4,470 | 1,878 | -144.92946 | 3.288 | 298.15 | 0.648 | 14.194 | -4.232 |
W.Q.W.C.W.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 111 | 63 | 1,824 | 1,787 | -183.20303 | 3.022 | 298.15 | 1.353 | 11.489 | -3.425 |
MeS.L.F.MeF.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 122 | 61 | 5,949 | 2,626 | -180.95067 | 21.372 | 298.15 | 0.417 | 13.599 | -4.054 |
L.MeC.F.P.Meq.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 6 | 101 | 50 | 3,397 | 1,161 | -155.33958 | 42.612 | 298.15 | 0.387 | 11.766 | -3.508 |
MeV.Y.W.S.MeF.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 6 | 117 | 60 | 5,058 | 1,380 | -178.68819 | 43.889 | 298.15 | 0.497 | 14.429 | -4.302 |
F.P.C.N.p.Mew | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 100 | 54 | 1,444 | 764 | -160.22819 | 18.433 | 298.15 | 0.953 | 10.114 | -3.015 |
F.W.T.Q.W.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 116 | 64 | 1,407 | 794 | -189.03144 | 15.774 | 298.15 | 0.912 | 10.282 | -3.066 |
G.Y.F.T.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 52 | 1,876 | 1,114 | -156.93271 | 13.882 | 298.15 | 0.728 | 11.122 | -3.316 |
P.S.L.Y.q.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 48 | 1,507 | 739 | -150.73481 | 13.106 | 298.15 | 0.413 | 10.659 | -3.178 |
T.Y.L.Mey.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 111 | 55 | 3,611 | 1,464 | -170.54983 | 38.006 | 298.15 | 0.416 | 13.605 | -4.056 |
F.T.Mes.Mew.V.T | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 105 | 54 | 3,437 | 901 | -164.70278 | 48.723 | 298.15 | 0.464 | 12.187 | -3.633 |
A.F.s.T.T.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 83 | 44 | 932 | 269 | -139.06842 | 46.199 | 298.15 | 0.49 | 9.793 | -2.92 |
A.y.Q.MeC.T.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 86 | 45 | 1,119 | 306 | -141.43246 | 29.555 | 298.15 | 0.4 | 10.985 | -3.275 |
A.Y.Q.Q.Q.Q | C[C@@H]1NC(=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](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 53 | 1,393 | 676 | -166.27458 | 11.032 | 298.15 | 0.626 | 10.037 | -2.993 |
Y.P.Mey.T.C.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 104 | 56 | 1,773 | 887 | -167.77944 | 17.154 | 298.15 | 0.957 | 12.082 | -3.602 |
Mew.N.G.W.N.MeY | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 110 | 62 | 1,834 | 923 | -182.7018 | 0.638 | 298.15 | 0.731 | 12.492 | -3.725 |
a.A.F.Q.T.Q | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 88 | 46 | 512 | 92 | -143.77342 | 94.457 | 298.15 | 0.122 | 7.849 | -2.34 |
MeS.Mei.P.w.W.C | 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)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 109 | 57 | 3,637 | 1,539 | -169.7161 | 37.23 | 298.15 | 0.79 | 11.985 | -3.573 |
L.f.S.I.w.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 52 | 3,609 | 1,294 | -156.57093 | 23.099 | 298.15 | 0.372 | 14.356 | -4.28 |
F.Mec.C.L.N.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 102 | 54 | 2,423 | 1,452 | -162.32464 | 27.289 | 298.15 | 0.711 | 11.646 | -3.472 |
I.MeF.MeC.l.n.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 108 | 51 | 6,172 | 2,309 | -158.61453 | 74.423 | 298.15 | 0.21 | 13.55 | -4.04 |
MeG.Y.Q.F.W.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 6 | 113 | 63 | 2,104 | 1,213 | -184.26692 | 41.746 | 298.15 | 0.618 | 9.852 | -2.937 |
MeC.y.Mev.Y.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 108 | 55 | 6,156 | 2,071 | -168.9861 | 14.143 | 298.15 | 0.43 | 13.551 | -4.04 |
T.Mev.N.Mey.P.S | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 96 | 49 | 2,462 | 926 | -153.90169 | 2.104 | 298.15 | 0.343 | 12.369 | -3.688 |
I.L.Mei.Q.W.MeA | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 114 | 54 | 6,365 | 2,108 | -166.27726 | 30.442 | 298.15 | 0.708 | 12.985 | -3.871 |
Mew.A.MeY.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 108 | 55 | 6,607 | 2,686 | -165.97183 | 16.456 | 298.15 | 0.71 | 14.872 | -4.434 |
C.I.T.G.Q.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 42 | 1,941 | 866 | -135.12724 | 28.407 | 298.15 | 0.637 | 12.28 | -3.661 |
w.Q.MeF.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 6 | 100 | 52 | 2,237 | 490 | -155.83977 | 43.405 | 298.15 | 0.447 | 11.905 | -3.55 |
n.c.F.q.c.F | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 6 | 93 | 51 | 1,019 | 764 | -154.75093 | 7.398 | 298.15 | 0.725 | 9.787 | -2.918 |
F.T.c.Y.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 97 | 53 | 1,014 | 556 | -159.28691 | 18.788 | 298.15 | 0.676 | 11.086 | -3.305 |
MeA.t.W.I.t.V | 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](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 100 | 49 | 2,521 | 668 | -152.08567 | 54.156 | 298.15 | 0.659 | 10.97 | -3.271 |
C.A.C.P.L.MeA | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 6 | 78 | 38 | 2,291 | 717 | -120.46893 | 14.249 | 298.15 | 0.698 | 12.603 | -3.757 |
w.w.MeS.Q.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 114 | 59 | 2,791 | 1,283 | -177.14511 | 68.934 | 298.15 | 0.181 | 12.248 | -3.652 |
Men.MeI.t.C.MeT.MeC | CC[C@H](C)[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 95 | 46 | 4,851 | 1,522 | -148.76368 | 35.399 | 298.15 | 0.528 | 12.423 | -3.704 |
F.Q.I.P.w.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 111 | 58 | 1,707 | 571 | -173.99226 | 23.259 | 298.15 | 0.793 | 11.295 | -3.368 |
P.Men.s.P.Men.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 92 | 46 | 4,242 | 1,976 | -145.85016 | 14.772 | 298.15 | 0.792 | 13.514 | -4.029 |
W.L.L.N.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 117 | 61 | 3,884 | 1,180 | -182.74398 | 18.831 | 298.15 | 0.576 | 13.95 | -4.159 |
p.Met.S.t.S.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 78 | 40 | 869 | 485 | -131.13234 | 33.489 | 298.15 | 0.51 | 9.731 | -2.901 |
Q.T.N.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 51 | 1,864 | 437 | -161.41277 | 40.166 | 298.15 | 0.358 | 11.738 | -3.5 |
T.G.MeY.F.a.a | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O | 6 | 85 | 45 | 1,692 | 662 | -137.0698 | 17.616 | 298.15 | 0.633 | 12.116 | -3.612 |
l.P.l.t.MeG.T | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 90 | 42 | 3,385 | 1,619 | -134.77735 | 55.044 | 298.15 | 0.454 | 12.312 | -3.671 |
MeW.Q.MeG.MeW.C.W | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C1=O | 6 | 116 | 64 | 2,994 | 1,505 | -186.28261 | 27.85 | 298.15 | 0.708 | 11.458 | -3.416 |
Men.L.Met.F.MeW.f | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 120 | 62 | 3,165 | 624 | -184.29169 | 64.45 | 298.15 | 0.314 | 13.345 | -3.979 |
MeI.MeI.G.MeG.T.T | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 89 | 41 | 4,050 | 442 | -132.60568 | 53.041 | 298.15 | 0.311 | 13.927 | -4.152 |
A.L.G.G.W.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 6 | 77 | 40 | 955 | 259 | -121.78046 | 39.045 | 298.15 | 0.424 | 11.698 | -3.488 |
Y.V.C.A.W.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 52 | 901 | 295 | -156.82941 | 33.701 | 298.15 | 0.301 | 10.288 | -3.067 |
Y.G.MeW.I.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 115 | 62 | 2,881 | 1,095 | -182.54225 | 39.687 | 298.15 | 0.593 | 11.742 | -3.501 |
t.MeC.P.S.MeC.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](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 6 | 91 | 48 | 1,469 | 511 | -148.05425 | 38.671 | 298.15 | 0.61 | 10.406 | -3.103 |
A.Met.Met.S.T.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 89 | 45 | 2,953 | 949 | -142.96457 | 36.508 | 298.15 | 0.379 | 12.983 | -3.871 |
P.I.P.c.c.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 85 | 41 | 2,001 | 966 | -128.96155 | 25.869 | 298.15 | 0.575 | 10.562 | -3.149 |
A.Meq.Mey.A.Mew.Q | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 108 | 57 | 3,799 | 1,426 | -172.73787 | 45.979 | 298.15 | 0.293 | 12.331 | -3.677 |
T.G.F.F.N.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 82 | 45 | 807 | 311 | -136.32177 | 22.545 | 298.15 | 0.82 | 9.84 | -2.934 |
MeT.L.W.p.N.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 102 | 52 | 2,839 | 1,336 | -160.73972 | 39.882 | 298.15 | 0.646 | 12.184 | -3.633 |
I.F.W.A.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 56 | 4,162 | 2,358 | -165.21511 | 14.725 | 298.15 | 0.895 | 13.465 | -4.014 |
V.MeT.V.MeT.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 105 | 48 | 6,738 | 1,231 | -154.94276 | 56.227 | 298.15 | 0.403 | 13.051 | -3.891 |
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