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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mes.N.L.W.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 2,342 | 1,453 | -147.97049 | 11.965 | 298.15 | 0.532 | 12.614 | -3.761 |
Q.S.N.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 42 | 362 | 156 | -132.74034 | 35.332 | 298.15 | 0.608 | 7.662 | -2.284 |
L.F.s.MeS.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 2,404 | 1,100 | -125.1651 | 26.802 | 298.15 | 0.365 | 12.302 | -3.668 |
MeV.N.MeS.a.MeW | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 84 | 43 | 3,370 | 742 | -132.16951 | 51.972 | 298.15 | 0.268 | 13.244 | -3.949 |
MeW.I.N.V.f | 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(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 96 | 49 | 1,502 | 559 | -146.16522 | 71.645 | 298.15 | 0.323 | 11.53 | -3.438 |
Q.A.N.C.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 34 | 248 | 160 | -108.96542 | 35.407 | 298.15 | 0.673 | 6.5 | -1.938 |
a.C.MeW.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 5 | 81 | 41 | 4,352 | 1,243 | -123.84999 | 18.208 | 298.15 | 0.581 | 12.647 | -3.771 |
f.MeS.MeQ.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 87 | 43 | 2,282 | 729 | -132.90937 | 16.545 | 298.15 | 0.484 | 12.569 | -3.748 |
F.Y.L.N.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 48 | 1,432 | 482 | -145.82829 | 14.655 | 298.15 | 0.524 | 12.188 | -3.634 |
F.V.L.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 84 | 39 | 6,414 | 2,390 | -120.20242 | 33.629 | 298.15 | 0.659 | 14.265 | -4.253 |
T.y.V.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 5 | 81 | 40 | 3,909 | 2,238 | -126.07652 | 33.51 | 298.15 | 0.626 | 12.64 | -3.769 |
S.Met.T.c.C | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 64 | 33 | 1,422 | 601 | -108.1708 | 30.439 | 298.15 | 0.512 | 10.392 | -3.098 |
Y.Mes.S.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 38 | 1,014 | 500 | -120.71795 | 5.848 | 298.15 | 0.696 | 11.523 | -3.436 |
w.L.MeF.S.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 94 | 49 | 1,736 | 798 | -147.06434 | 25.082 | 298.15 | 0.511 | 12.144 | -3.621 |
s.A.MeY.T.G | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 66 | 35 | 1,673 | 590 | -110.24087 | 17.545 | 298.15 | 0.377 | 11.91 | -3.551 |
P.N.V.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 42 | 1,785 | 645 | -129.77071 | 38.925 | 298.15 | 0.52 | 11.837 | -3.529 |
MeQ.MeS.W.A.P | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 1,676 | 690 | -131.15657 | 22.172 | 298.15 | 0.257 | 10.083 | -3.006 |
T.S.V.Y.MeY | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 3,762 | 1,842 | -138.70813 | 15.855 | 298.15 | 0.595 | 13.288 | -3.962 |
P.G.F.G.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CN1 | 5 | 55 | 30 | 224 | 159 | -90.68688 | 23.676 | 298.15 | 0.989 | 7.554 | -2.252 |
T.f.N.Mey.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 86 | 46 | 1,893 | 745 | -141.13423 | 23.931 | 298.15 | 0.731 | 11.429 | -3.408 |
F.C.Y.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 45 | 2,903 | 1,627 | -131.96684 | 16.721 | 298.15 | 1.107 | 12.859 | -3.834 |
G.G.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 66 | 32 | 1,009 | 209 | -102.31006 | 46.838 | 298.15 | 0.409 | 11.165 | -3.329 |
G.W.Q.S.w | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 47 | 209 | 208 | -138.96998 | 24.496 | 298.15 | 0.858 | 5.669 | -1.69 |
I.W.L.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 42 | 2,464 | 1,547 | -128.10352 | 35.958 | 298.15 | 0.463 | 12.648 | -3.771 |
Y.T.P.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 42 | 1,463 | 622 | -130.6637 | 28.055 | 298.15 | 0.548 | 11.41 | -3.402 |
P.C.I.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 35 | 1,771 | 592 | -108.70035 | 7.7 | 298.15 | 0.783 | 12.062 | -3.596 |
N.Q.G.MeN.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 706 | 292 | -121.6382 | 39.807 | 298.15 | 0.366 | 9.602 | -2.863 |
Q.Q.A.MeY.P | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 82 | 43 | 1,172 | 581 | -133.09242 | 26.218 | 298.15 | 0.541 | 9.047 | -2.697 |
N.Q.F.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 44 | 552 | 221 | -132.25108 | 20.636 | 298.15 | 0.52 | 9.816 | -2.927 |
T.W.T.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 41 | 1,021 | 555 | -128.37528 | 38.984 | 298.15 | 0.336 | 9.308 | -2.775 |
Q.L.I.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 38 | 4,070 | 1,126 | -121.31012 | 42.929 | 298.15 | 0.349 | 12.579 | -3.75 |
MeQ.I.T.MeQ.MeQ | CC[C@H](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]([C@@H](C)O)NC1=O | 5 | 93 | 45 | 2,715 | 616 | -144.69243 | 74.157 | 298.15 | 0.279 | 11.457 | -3.416 |
S.T.V.Q.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 33 | 818 | 263 | -107.27657 | 40.709 | 298.15 | 0.373 | 9.252 | -2.759 |
W.V.MeF.Mes.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 88 | 46 | 1,802 | 465 | -138.29727 | 55.477 | 298.15 | 0.467 | 11.46 | -3.417 |
T.C.G.C.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 57 | 30 | 581 | 322 | -95.86071 | 20.839 | 298.15 | 0.967 | 8.54 | -2.546 |
MeV.Mei.Y.P.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 98 | 45 | 7,162 | 520 | -139.10559 | 11.141 | 298.15 | 0.506 | 16.241 | -4.842 |
MeY.l.N.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 87 | 43 | 3,569 | 1,932 | -134.02131 | 23.782 | 298.15 | 0.659 | 13.554 | -4.041 |
Q.N.S.P.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 36 | 224 | 222 | -115.922 | 34.719 | 298.15 | 1.012 | 5.492 | -1.637 |
A.S.S.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 58 | 29 | 1,706 | 613 | -94.43807 | 55.415 | 298.15 | 0.495 | 8.783 | -2.619 |
F.Y.F.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 85 | 47 | 1,053 | 722 | -138.38368 | 5.535 | 298.15 | 0.547 | 11.138 | -3.321 |
V.MeN.t.t.s | CC(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](CC(N)=O)N(C)C1=O | 5 | 72 | 36 | 1,634 | 420 | -117.67623 | 74.092 | 298.15 | 0.288 | 10.081 | -3.006 |
p.s.Q.Q.MeG | CN1CC(=O)N2CCC[C@@H]2C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 69 | 36 | 402 | 225 | -115.03118 | 23.864 | 298.15 | 0.503 | 6.716 | -2.002 |
A.n.q.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 692 | 166 | -116.04185 | 27.18 | 298.15 | 0.369 | 10.366 | -3.091 |
F.N.a.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 2,006 | 645 | -121.26932 | 30.284 | 298.15 | 0.492 | 12.371 | -3.688 |
T.MeG.N.V.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 1,117 | 240 | -112.87512 | 42.701 | 298.15 | 0.256 | 10.427 | -3.109 |
A.s.W.N.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 5 | 66 | 37 | 916 | 608 | -113.1709 | 13.333 | 298.15 | 0.965 | 9.421 | -2.809 |
MeN.C.T.MeN.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 80 | 43 | 4,961 | 1,904 | -135.08098 | 13.798 | 298.15 | 0.863 | 13.221 | -3.942 |
Mef.P.MeF.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 95 | 50 | 3,989 | 1,262 | -147.61345 | 4.442 | 298.15 | 0.58 | 13.631 | -4.064 |
I.S.MeF.Mey.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 87 | 44 | 5,621 | 1,308 | -133.73058 | 9.707 | 298.15 | 0.722 | 15.238 | -4.543 |
L.W.I.Y.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 49 | 3,543 | 1,904 | -147.81054 | 21.786 | 298.15 | 0.519 | 13.025 | -3.883 |
S.F.MeI.W.MeA | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 46 | 3,140 | 932 | -137.39796 | 28.016 | 298.15 | 0.671 | 12.939 | -3.858 |
L.c.Q.y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 82 | 43 | 2,062 | 1,157 | -134.19009 | 10.866 | 298.15 | 0.857 | 12.045 | -3.591 |
N.a.Mef.C.Mef | 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](Cc2ccccc2)N(C)C1=O | 5 | 81 | 43 | 7,106 | 2,114 | -128.99862 | 17.814 | 298.15 | 0.705 | 14.044 | -4.187 |
N.F.S.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 582 | 185 | -122.16092 | 24.251 | 298.15 | 0.479 | 10.16 | -3.029 |
i.N.MeG.T.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 35 | 2,734 | 901 | -111.69974 | 19.877 | 298.15 | 0.548 | 11.357 | -3.386 |
T.Q.N.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 2,078 | 937 | -122.45351 | 10.477 | 298.15 | 0.602 | 11.739 | -3.5 |
W.P.MeL.MeN.N | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 91 | 47 | 3,381 | 1,224 | -143.08563 | 20.003 | 298.15 | 0.531 | 12.664 | -3.776 |
Q.P.C.S.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 34 | 818 | 779 | -108.68747 | 5.475 | 298.15 | 0.806 | 8.474 | -2.527 |
I.I.V.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 84 | 37 | 9,044 | 3,675 | -118.05521 | 10.892 | 298.15 | 0.64 | 15.155 | -4.519 |
F.A.L.G.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 80 | 42 | 2,881 | 1,542 | -123.83023 | 17.456 | 298.15 | 0.786 | 13.04 | -3.888 |
Mey.Y.I.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 103 | 51 | 5,990 | 2,947 | -156.07348 | 35.821 | 298.15 | 0.614 | 12.611 | -3.76 |
T.Q.L.MeA.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 5 | 77 | 37 | 2,432 | 784 | -119.94609 | 7.96 | 298.15 | 0.31 | 12.01 | -3.581 |
Q.Q.L.P.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 45 | 1,617 | 917 | -139.43113 | 21.01 | 298.15 | 0.548 | 10.562 | -3.149 |
L.I.S.W.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 43 | 3,798 | 1,816 | -132.0087 | 50.776 | 298.15 | 0.423 | 12.344 | -3.68 |
N.W.Mev.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 46 | 1,788 | 705 | -140.93906 | 67.898 | 298.15 | 0.312 | 11.305 | -3.371 |
T.w.N.F.L | CC(C)C[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]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 1,705 | 760 | -143.89965 | 38.417 | 298.15 | 0.384 | 11.106 | -3.311 |
F.I.I.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 80 | 39 | 2,624 | 676 | -121.9952 | 32.867 | 298.15 | 0.74 | 12.336 | -3.678 |
Mey.V.MeI.S.MeY | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 97 | 48 | 5,080 | 1,192 | -147.30968 | 34.833 | 298.15 | 0.66 | 12.434 | -3.707 |
L.MeG.L.N.T | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 36 | 3,382 | 1,380 | -115.87715 | 43.156 | 298.15 | 0.426 | 12.077 | -3.601 |
L.V.T.V.Met | 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)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 37 | 5,422 | 2,054 | -119.78118 | 4.495 | 298.15 | 0.692 | 14.423 | -4.3 |
I.C.f.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 43 | 3,336 | 2,310 | -129.82513 | 10.476 | 298.15 | 0.935 | 12.375 | -3.69 |
T.V.C.V.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 41 | 2,874 | 1,358 | -125.75954 | 32.308 | 298.15 | 0.805 | 12.364 | -3.686 |
A.G.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 3,573 | 2,102 | -112.18762 | 5.433 | 298.15 | 0.868 | 13.459 | -4.013 |
Y.A.C.MeT.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 73 | 38 | 1,367 | 244 | -117.91678 | 22.828 | 298.15 | 0.564 | 11.052 | -3.295 |
Q.S.I.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 1,513 | 724 | -131.67371 | 46.569 | 298.15 | 0.333 | 10.594 | -3.159 |
i.N.N.i.s | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CO)NC1=O | 5 | 77 | 38 | 2,705 | 1,279 | -122.3697 | 26.972 | 298.15 | 0.66 | 12.192 | -3.635 |
V.F.V.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 39 | 4,350 | 1,141 | -120.28278 | 28.289 | 298.15 | 0.404 | 13.975 | -4.167 |
Mel.s.MeI.y.Y | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N1C | 5 | 97 | 48 | 5,551 | 2,300 | -147.31028 | 18.715 | 298.15 | 0.589 | 13.943 | -4.157 |
Q.I.Q.n.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)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 41 | 1,370 | 414 | -131.14016 | 64.76 | 298.15 | 0.255 | 10.334 | -3.081 |
G.Y.C.MeI.MeA | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 74 | 37 | 3,347 | 560 | -114.85039 | 14.033 | 298.15 | 0.619 | 14.353 | -4.279 |
MeC.Y.L.N.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 42 | 1,445 | 577 | -131.75857 | 63.432 | 298.15 | 0.414 | 10.212 | -3.045 |
Q.V.N.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 40 | 1,420 | 553 | -127.97086 | 43.713 | 298.15 | 0.281 | 10.966 | -3.27 |
MeN.Q.I.L.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 43 | 3,551 | 1,027 | -137.46977 | 45.39 | 298.15 | 0.348 | 12.783 | -3.811 |
P.A.T.F.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 36 | 803 | 333 | -110.67015 | 62.737 | 298.15 | 0.519 | 8.407 | -2.506 |
Mev.G.Mev.L.C | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 75 | 34 | 3,951 | 1,024 | -108.55985 | 16.151 | 298.15 | 0.5 | 13.424 | -4.002 |
L.G.l.N.Q | CC(C)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)CNC1=O | 5 | 76 | 37 | 1,507 | 529 | -118.30849 | 52.085 | 298.15 | 0.384 | 11.309 | -3.372 |
V.Mev.MeL.MeQ.F | CC(C)C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 97 | 45 | 5,204 | 1,017 | -139.36556 | 92.631 | 298.15 | 0.113 | 13.908 | -4.147 |
F.V.Q.I.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](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 88 | 42 | 1,674 | 391 | -129.86691 | 86.948 | 298.15 | 0.072 | 12.754 | -3.803 |
L.L.Y.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 77 | 38 | 5,673 | 3,719 | -118.02284 | 3.277 | 298.15 | 0.808 | 14.592 | -4.351 |
Y.S.N.A.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 37 | 384 | 197 | -116.73603 | 41.677 | 298.15 | 0.647 | 7.465 | -2.226 |
C.I.y.MeA.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 38 | 4,050 | 1,284 | -118.02376 | 16.772 | 298.15 | 0.499 | 14.602 | -4.353 |
N.I.T.N.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 45 | 633 | 183 | -138.6731 | 37.187 | 298.15 | 0.463 | 10.063 | -3 |
I.T.N.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 42 | 2,564 | 933 | -130.76517 | 61.483 | 298.15 | 0.282 | 12.614 | -3.761 |
t.V.Mey.MeA.G | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 74 | 37 | 3,609 | 902 | -115.67824 | 4.504 | 298.15 | 0.357 | 13.582 | -4.049 |
N.V.Y.W.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 1,328 | 638 | -144.80963 | 54.985 | 298.15 | 0.456 | 9.658 | -2.88 |
Met.W.Meq.Y.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 104 | 53 | 3,964 | 1,319 | -160.64237 | 34.742 | 298.15 | 0.362 | 10.956 | -3.267 |
MeQ.S.N.MeA.c | C[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 69 | 36 | 1,072 | 235 | -116.11745 | 49.881 | 298.15 | 0.569 | 9.839 | -2.934 |
A.F.MeY.Mes.MeY | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 49 | 3,221 | 1,109 | -146.35986 | 8.236 | 298.15 | 0.524 | 14.075 | -4.196 |
MeA.MeA.Y.I.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 41 | 1,515 | 149 | -127.61345 | 37.739 | 298.15 | 0.312 | 13.123 | -3.913 |
L.A.S.W.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 84 | 44 | 2,195 | 1,251 | -131.06307 | 16.901 | 298.15 | 0.484 | 12.324 | -3.674 |
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