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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.V.S.l.G | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 74 | 37 | 3,195 | 1,637 | -115.67317 | 16.492 | 298.15 | 0.651 | 13.033 | -3.886 |
MeS.Q.A.c.MeY | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 76 | 40 | 1,825 | 993 | -125.41631 | 34.022 | 298.15 | 0.565 | 10.602 | -3.161 |
Mec.V.F.MeY.F | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 49 | 8,326 | 3,485 | -144.6345 | 33.964 | 298.15 | 0.99 | 14.049 | -4.189 |
V.P.G.MeN.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 35 | 676 | 211 | -110.95882 | 49.428 | 298.15 | 0.486 | 9.422 | -2.809 |
Q.G.Mel.F.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 88 | 42 | 4,747 | 2,278 | -129.86477 | 48.417 | 298.15 | 0.353 | 13.59 | -4.052 |
Y.T.c.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 77 | 41 | 767 | 457 | -129.49168 | 22.551 | 298.15 | 0.538 | 9.523 | -2.839 |
N.I.Y.p.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 1,951 | 939 | -128.75935 | 12.408 | 298.15 | 0.878 | 12.329 | -3.676 |
Q.Q.MeT.MeQ.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 93 | 45 | 2,714 | 430 | -144.69331 | 45.359 | 298.15 | 0.361 | 11.482 | -3.423 |
L.Y.MeV.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 40 | 3,751 | 896 | -125.18149 | 26.247 | 298.15 | 0.507 | 13.52 | -4.031 |
T.C.S.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 58 | 31 | 999 | 737 | -101.01181 | 11.162 | 298.15 | 0.932 | 9.662 | -2.881 |
W.S.N.MeQ.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 83 | 46 | 407 | 227 | -141.9987 | 22.347 | 298.15 | 0.628 | 7.263 | -2.165 |
C.A.I.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 35 | 3,267 | 1,199 | -111.88876 | 23.487 | 298.15 | 0.688 | 11.803 | -3.519 |
l.MeV.A.Q.Q | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 82 | 39 | 2,584 | 916 | -124.64102 | 60.421 | 298.15 | 0.347 | 11.364 | -3.388 |
T.A.S.G.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 56 | 29 | 505 | 205 | -93.43448 | 38.297 | 298.15 | 0.434 | 7.493 | -2.234 |
Q.I.A.Mev.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 72 | 34 | 2,572 | 447 | -108.64127 | 33.199 | 298.15 | 0.261 | 11.294 | -3.367 |
P.i.W.S.Met | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 43 | 2,138 | 935 | -131.9039 | 41.669 | 298.15 | 0.596 | 11.617 | -3.464 |
Q.I.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(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 42 | 3,120 | 882 | -134.13912 | 42.256 | 298.15 | 0.247 | 12.847 | -3.83 |
W.I.S.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 97 | 50 | 4,120 | 2,769 | -148.30408 | 31.216 | 298.15 | 0.589 | 12.69 | -3.784 |
P.I.Y.MeS.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 41 | 1,350 | 256 | -128.23595 | 48.923 | 298.15 | 0.44 | 11.088 | -3.306 |
S.I.Met.Q.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 83 | 39 | 5,796 | 3,200 | -126.27095 | 14.491 | 298.15 | 1.113 | 13.193 | -3.933 |
N.A.S.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 35 | 943 | 386 | -112.87191 | 33.758 | 298.15 | 0.399 | 9.536 | -2.843 |
P.Y.Q.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 42 | 1,755 | 1,116 | -129.84877 | 26.159 | 298.15 | 0.817 | 10.498 | -3.13 |
Mei.A.P.F.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 85 | 40 | 4,516 | 1,116 | -122.35784 | 25.493 | 298.15 | 0.58 | 14.532 | -4.333 |
MeT.C.S.Y.P | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 74 | 39 | 2,091 | 908 | -121.97632 | 13.826 | 298.15 | 0.873 | 11.618 | -3.464 |
A.L.MeG.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N1C | 5 | 68 | 31 | 2,303 | 129 | -98.97905 | 33.489 | 298.15 | 0.249 | 13.692 | -4.082 |
I.Q.S.W.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](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 51 | 889 | 452 | -151.63704 | 13.927 | 298.15 | 0.692 | 10.599 | -3.16 |
I.Mew.V.V.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 92 | 44 | 9,123 | 3,880 | -135.17207 | 11.394 | 298.15 | 0.849 | 14.666 | -4.373 |
L.W.A.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 43 | 8,636 | 3,774 | -131.11049 | 7.367 | 298.15 | 0.795 | 15.263 | -4.551 |
A.F.W.L.Q | 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](CCC(N)=O)NC1=O | 5 | 90 | 47 | 2,882 | 1,526 | -139.82863 | 17.004 | 298.15 | 0.515 | 13.165 | -3.925 |
Men.N.Q.Mev.C | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 78 | 40 | 3,333 | 1,431 | -128.04793 | 23.972 | 298.15 | 0.748 | 11.815 | -3.523 |
V.T.S.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 66 | 33 | 717 | 227 | -106.9981 | 64.911 | 298.15 | 0.509 | 8.915 | -2.658 |
G.N.V.N.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 32 | 560 | 229 | -102.47111 | 51.113 | 298.15 | 0.506 | 9.577 | -2.855 |
G.Q.T.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 35 | 155 | 79 | -111.8644 | 63.496 | 298.15 | 0.507 | 4.786 | -1.427 |
T.A.T.MeQ.W | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 603 | 175 | -133.07924 | 61.531 | 298.15 | 0.378 | 10.004 | -2.983 |
S.I.Y.F.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 3,137 | 1,964 | -134.62773 | 24.566 | 298.15 | 0.734 | 11.794 | -3.516 |
MeL.T.MeL.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 91 | 41 | 7,870 | 2,392 | -131.70984 | 26.851 | 298.15 | 0.509 | 14.807 | -4.415 |
F.W.q.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 104 | 56 | 2,342 | 995 | -162.46383 | 17.929 | 298.15 | 0.656 | 11.351 | -3.384 |
A.Y.F.A.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 41 | 1,845 | 903 | -123.4963 | 18.659 | 298.15 | 0.757 | 11.329 | -3.378 |
Meq.S.T.Q.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 667 | 288 | -142.73942 | 29.098 | 298.15 | 0.611 | 8.865 | -2.643 |
W.MeL.MeA.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 48 | 4,446 | 840 | -142.83392 | 41.493 | 298.15 | 0.496 | 14.71 | -4.386 |
i.T.Q.MeF.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 43 | 2,519 | 955 | -133.93523 | 49.699 | 298.15 | 0.351 | 12.245 | -3.651 |
MeV.t.V.S.MeF | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 83 | 40 | 2,318 | 221 | -125.16502 | 51.325 | 298.15 | 0.35 | 12.704 | -3.788 |
G.Y.a.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 1,284 | 732 | -118.10998 | 39.841 | 298.15 | 0.576 | 10.072 | -3.003 |
Y.V.P.N.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 39 | 1,025 | 336 | -120.2686 | 21.493 | 298.15 | 0.347 | 11.162 | -3.328 |
n.Y.s.Q.a | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 911 | 530 | -125.5083 | 23.461 | 298.15 | 0.773 | 9.028 | -2.692 |
MeI.Y.MeI.Q.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 103 | 51 | 8,045 | 2,968 | -156.07361 | 20.163 | 298.15 | 0.661 | 13.62 | -4.061 |
P.S.C.V.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 37 | 681 | 263 | -113.83963 | 43.91 | 298.15 | 0.672 | 9.129 | -2.722 |
P.F.G.I.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 79 | 38 | 3,576 | 1,168 | -116.02276 | 18.408 | 298.15 | 0.671 | 13.337 | -3.977 |
I.V.F.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 40 | 3,827 | 1,723 | -123.44579 | 48.483 | 298.15 | 0.407 | 12.32 | -3.673 |
A.W.Mei.S.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 84 | 43 | 2,493 | 1,222 | -132.16979 | 17.947 | 298.15 | 0.368 | 11.034 | -3.29 |
N.MeA.MeY.S.MeF | C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 85 | 45 | 3,677 | 1,154 | -137.05332 | 12.85 | 298.15 | 0.432 | 13.482 | -4.02 |
T.A.F.S.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 41 | 1,351 | 704 | -125.13141 | 28.723 | 298.15 | 0.6 | 9.864 | -2.941 |
MeN.MeN.G.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 62 | 33 | 594 | 111 | -106.5353 | 42.635 | 298.15 | 0.4 | 9.582 | -2.857 |
G.MeG.I.Q.L | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 34 | 4,353 | 1,591 | -108.639 | 15.833 | 298.15 | 0.8 | 13.161 | -3.924 |
L.V.A.N.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 35 | 1,895 | 200 | -110.80483 | 29.726 | 298.15 | 0.572 | 12.277 | -3.66 |
I.G.L.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 78 | 36 | 3,630 | 1,486 | -114.97149 | 40.733 | 298.15 | 0.326 | 13.551 | -4.04 |
G.F.V.Q.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 35 | 262 | 91 | -107.69912 | 56.032 | 298.15 | 0.425 | 7.952 | -2.371 |
c.N.MeT.F.MeA | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 75 | 39 | 2,050 | 302 | -121.34649 | 45.172 | 298.15 | 0.499 | 11.709 | -3.491 |
T.S.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 33 | 1,485 | 144 | -107.11504 | 76.887 | 298.15 | 0.193 | 12.037 | -3.589 |
N.p.N.Men.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 39 | 1,068 | 445 | -124.6968 | 23.535 | 298.15 | 0.809 | 9.951 | -2.967 |
F.S.s.L.MeG | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 5 | 71 | 36 | 2,485 | 1,122 | -112.49625 | 37.988 | 298.15 | 0.869 | 11.647 | -3.473 |
I.Y.V.Mec.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 41 | 2,752 | 1,164 | -126.51821 | 14.693 | 298.15 | 0.554 | 12.889 | -3.843 |
w.C.Mew.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 48 | 4,588 | 2,653 | -141.15071 | 24.961 | 298.15 | 0.82 | 13.227 | -3.944 |
P.I.F.Q.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 44 | 3,235 | 1,100 | -135.19163 | 55.765 | 298.15 | 0.385 | 13.217 | -3.941 |
MeA.q.MeA.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 40 | 1,732 | 164 | -123.5372 | 24.263 | 298.15 | 0.391 | 13.913 | -4.148 |
Mes.P.T.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 78 | 37 | 2,582 | 698 | -117.75987 | 22.972 | 298.15 | 0.607 | 12.763 | -3.805 |
S.l.G.F.F | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 77 | 40 | 3,014 | 1,549 | -120.15018 | 17.882 | 298.15 | 0.896 | 12.366 | -3.687 |
V.A.S.S.Men | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 65 | 33 | 1,117 | 431 | -107.27064 | 39.197 | 298.15 | 0.472 | 10.131 | -3.02 |
c.N.Y.f.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 76 | 42 | 2,192 | 1,248 | -126.7448 | 14.853 | 298.15 | 1.087 | 12.001 | -3.578 |
S.G.N.Y.W | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 44 | 1,121 | 969 | -132.13478 | 9.081 | 298.15 | 1.127 | 9.92 | -2.958 |
t.MeA.Y.V.s | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)NC1=O | 5 | 75 | 38 | 2,180 | 488 | -119.74634 | 38.27 | 298.15 | 0.284 | 10.462 | -3.119 |
MeL.A.Mef.n.n | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 83 | 42 | 2,805 | 527 | -130.02637 | 30.472 | 298.15 | 0.611 | 13.155 | -3.922 |
Men.I.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 76 | 36 | 4,677 | 1,708 | -113.96192 | 16.52 | 298.15 | 0.588 | 13.137 | -3.917 |
I.A.A.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 3,318 | 1,076 | -107.61333 | 19.368 | 298.15 | 0.732 | 13.314 | -3.969 |
C.W.Q.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 1,733 | 1,223 | -128.26681 | 15.209 | 298.15 | 0.792 | 10.758 | -3.208 |
L.W.I.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 96 | 48 | 4,108 | 1,460 | -147.26958 | 25.813 | 298.15 | 0.578 | 13.358 | -3.983 |
A.T.P.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 36 | 517 | 211 | -111.48824 | 45.392 | 298.15 | 0.177 | 7.789 | -2.322 |
t.F.T.V.t | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 39 | 1,606 | 523 | -122.90805 | 36.427 | 298.15 | 0.689 | 10.855 | -3.237 |
V.S.F.P.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 42 | 823 | 210 | -125.47796 | 34.196 | 298.15 | 0.44 | 10.49 | -3.128 |
Mef.N.L.G.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 77 | 40 | 2,174 | 801 | -123.69182 | 21.968 | 298.15 | 0.575 | 11.755 | -3.505 |
Met.Mev.P.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 39 | 5,713 | 828 | -124.20122 | 30.125 | 298.15 | 0.44 | 14.365 | -4.283 |
V.W.A.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 48 | 3,249 | 946 | -141.07636 | 15.105 | 298.15 | 0.406 | 11.342 | -3.382 |
F.V.Mef.Mev.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 88 | 43 | 2,366 | 362 | -128.75684 | 60.651 | 298.15 | 0.275 | 13.511 | -4.028 |
L.W.C.Meq.Meq | CC(C)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](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 48 | 2,362 | 1,010 | -147.35296 | 22.448 | 298.15 | 0.331 | 11.891 | -3.545 |
I.I.T.W.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 93 | 45 | 6,792 | 3,154 | -139.24172 | 28.777 | 298.15 | 0.734 | 13.948 | -4.159 |
Q.Mec.L.P.MeA | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 37 | 3,499 | 960 | -117.2141 | 25.189 | 298.15 | 0.504 | 12.27 | -3.658 |
Y.G.F.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 40 | 2,948 | 1,783 | -120.24372 | 11.964 | 298.15 | 0.75 | 12.956 | -3.863 |
F.V.F.Y.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 52 | 4,077 | 2,292 | -149.94309 | 13.678 | 298.15 | 0.903 | 13.615 | -4.059 |
W.A.F.Met.Mef | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 50 | 3,659 | 1,362 | -145.94964 | 25.631 | 298.15 | 0.505 | 13.817 | -4.119 |
Q.S.P.C.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 60 | 32 | 181 | 181 | -102.27562 | 21.766 | 298.15 | 0.635 | 5.16 | -1.538 |
T.G.I.V.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 66 | 31 | 3,792 | 957 | -99.87738 | 12.542 | 298.15 | 0.668 | 13.634 | -4.065 |
Y.G.L.A.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 68 | 35 | 2,207 | 1,112 | -109.33988 | 15.029 | 298.15 | 0.621 | 11.956 | -3.565 |
V.I.MeN.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 80 | 38 | 2,327 | 312 | -119.28699 | 43.309 | 298.15 | 0.585 | 12.271 | -3.659 |
W.W.S.C.Y | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 5 | 91 | 52 | 891 | 759 | -151.51661 | 27.167 | 298.15 | 1.161 | 8.617 | -2.569 |
L.F.A.F.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 39 | 2,488 | 982 | -116.08779 | 28.442 | 298.15 | 0.724 | 12.65 | -3.772 |
L.Y.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 99 | 50 | 6,762 | 3,789 | -147.72159 | 39.716 | 298.15 | 0.826 | 14.116 | -4.209 |
T.C.V.MeQ.Meq | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 81 | 40 | 2,452 | 912 | -128.79066 | 57.633 | 298.15 | 0.478 | 11.243 | -3.352 |
q.W.N.q.MeV | CC(C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 48 | 1,149 | 275 | -147.44014 | 30.056 | 298.15 | 0.26 | 9.808 | -2.924 |
I.C.P.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 61 | 30 | 832 | 152 | -94.88169 | 51.772 | 298.15 | 0.482 | 9.396 | -2.802 |
A.L.N.G.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 32 | 1,370 | 504 | -101.29993 | 33.208 | 298.15 | 0.418 | 9.984 | -2.977 |
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