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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
c.I.N.MeT.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 45 | 3,942 | 1,778 | -138.58444 | 15.613 | 298.15 | 0.591 | 13.655 | -4.071 |
F.T.MeT.V.F | CC(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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 44 | 1,640 | 195 | -133.72987 | 67.019 | 298.15 | 0.374 | 11.817 | -3.523 |
T.C.G.Meq.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 66 | 34 | 1,232 | 422 | -110.52293 | 68.379 | 298.15 | 0.568 | 9.053 | -2.699 |
Q.G.W.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 86 | 48 | 480 | 429 | -144.06863 | 14.176 | 298.15 | 0.85 | 8.109 | -2.418 |
N.A.C.A.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 52 | 28 | 778 | 411 | -89.71925 | 18.322 | 298.15 | 0.76 | 9.786 | -2.918 |
Met.Met.P.Mef.G | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 78 | 39 | 2,815 | 252 | -120.98755 | 46.94 | 298.15 | 0.549 | 13.365 | -3.985 |
A.I.P.n.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 41 | 1,313 | 319 | -126.60122 | 31.375 | 298.15 | 0.516 | 11.718 | -3.494 |
F.I.L.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 72 | 35 | 3,188 | 1,422 | -107.52823 | 27.068 | 298.15 | 0.773 | 13.411 | -3.998 |
L.L.L.f.p | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 42 | 5,826 | 2,690 | -128.69622 | 62.595 | 298.15 | 0.337 | 14.196 | -4.233 |
I.MeI.P.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 87 | 42 | 2,961 | 969 | -130.49552 | 29.22 | 298.15 | 0.492 | 13.149 | -3.92 |
Mel.MeY.G.Mef.N | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 90 | 46 | 4,273 | 996 | -139.32917 | 23.582 | 298.15 | 0.514 | 13.754 | -4.101 |
V.W.MeW.P.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 1,569 | 810 | -149.73175 | 32.166 | 298.15 | 0.664 | 10.951 | -3.265 |
Mev.N.Mef.G.t | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 77 | 39 | 1,632 | 149 | -121.26425 | 61.873 | 298.15 | 0.23 | 11.606 | -3.46 |
I.F.L.W.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 102 | 51 | 4,572 | 1,502 | -152.49616 | 41.19 | 298.15 | 0.549 | 13.922 | -4.151 |
MeI.Mel.V.G.P | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 5 | 81 | 36 | 4,582 | 1,210 | -113.80268 | 22.961 | 298.15 | 0.46 | 15.093 | -4.5 |
T.a.C.a.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O | 5 | 55 | 28 | 1,836 | 481 | -90.46303 | 35.636 | 298.15 | 0.588 | 11.297 | -3.368 |
N.A.S.C.t | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 60 | 32 | 1,509 | 873 | -104.18512 | 18.83 | 298.15 | 0.748 | 9.38 | -2.797 |
Mec.MeC.T.W.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 42 | 5,069 | 2,281 | -129.08369 | 6.085 | 298.15 | 0.762 | 14.424 | -4.3 |
Mew.W.Q.Mew.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 117 | 62 | 3,291 | 992 | -179.69811 | 40.174 | 298.15 | 0.371 | 13.105 | -3.907 |
MeW.N.Q.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 88 | 46 | 1,322 | 639 | -141.02048 | 20.535 | 298.15 | 0.486 | 11.318 | -3.374 |
Q.L.G.G.MeV | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)CNC1=O | 5 | 69 | 33 | 1,094 | 146 | -105.47685 | 40.023 | 298.15 | 0.435 | 12.52 | -3.733 |
C.W.I.P.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 784 | 276 | -120.68627 | 32.822 | 298.15 | 0.43 | 9.795 | -2.92 |
T.MeV.S.Y.T | CC(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)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 79 | 40 | 3,022 | 1,058 | -126.9763 | 37.266 | 298.15 | 0.374 | 12.286 | -3.663 |
G.i.Mec.Mec.Mec | 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](CS)N(C)C1=O | 5 | 68 | 33 | 5,635 | 2,024 | -105.53964 | 9.062 | 298.15 | 0.728 | 14.216 | -4.238 |
C.S.F.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 39 | 7,146 | 4,748 | -121.17553 | 11.647 | 298.15 | 0.916 | 14.024 | -4.181 |
T.F.L.A.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 86 | 43 | 4,979 | 1,764 | -129.65666 | 14.306 | 298.15 | 0.621 | 14.291 | -4.261 |
Meq.Y.S.S.Mes | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CO | 5 | 77 | 41 | 2,203 | 1,193 | -130.2942 | 21.933 | 298.15 | 0.747 | 11.232 | -3.349 |
G.W.A.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 76 | 38 | 2,331 | 1,058 | -115.27607 | 30.144 | 298.15 | 0.422 | 12.317 | -3.672 |
P.Mel.W.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 102 | 50 | 5,664 | 2,072 | -148.16187 | 50.041 | 298.15 | 0.49 | 13.899 | -4.144 |
A.S.I.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 2,141 | 612 | -109.53992 | 65.24 | 298.15 | 0.381 | 11.23 | -3.348 |
L.V.G.T.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 37 | 1,908 | 758 | -114.76794 | 44.917 | 298.15 | 0.25 | 12.623 | -3.764 |
MeA.T.N.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 36 | 2,440 | 525 | -115.88195 | 42.476 | 298.15 | 0.343 | 12.106 | -3.609 |
I.Mef.P.Q.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 80 | 40 | 2,527 | 1,043 | -122.52308 | 27.256 | 298.15 | 0.474 | 11.051 | -3.295 |
Q.T.A.G.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 59 | 31 | 646 | 297 | -100.12245 | 20.674 | 298.15 | 0.322 | 8.575 | -2.557 |
W.N.L.Q.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 51 | 1,380 | 746 | -153.56947 | 18.502 | 298.15 | 0.67 | 11.338 | -3.38 |
F.T.P.P.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 38 | 616 | 246 | -116.81877 | 16.769 | 298.15 | 0.751 | 8.818 | -2.629 |
T.N.P.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 35 | 1,682 | 597 | -111.78132 | 17.044 | 298.15 | 0.86 | 11.156 | -3.326 |
A.T.S.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 62 | 31 | 1,007 | 493 | -101.67417 | 78.441 | 298.15 | 0.305 | 8.507 | -2.537 |
C.A.A.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 58 | 29 | 1,936 | 729 | -92.8056 | 27.805 | 298.15 | 0.721 | 10.702 | -3.191 |
A.S.N.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 55 | 29 | 599 | 182 | -93.70743 | 53.533 | 298.15 | 0.422 | 8.966 | -2.673 |
S.Y.Q.V.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 529 | 186 | -125.4189 | 56.136 | 298.15 | 0.551 | 8.227 | -2.453 |
A.V.G.Y.Met | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 71 | 36 | 3,010 | 1,127 | -112.50919 | 15.24 | 298.15 | 0.612 | 13.303 | -3.966 |
V.G.Y.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 75 | 40 | 2,483 | 1,332 | -121.07588 | 16.48 | 298.15 | 0.902 | 12.83 | -3.825 |
MeT.V.A.N.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 81 | 42 | 2,333 | 995 | -129.00791 | 72.738 | 298.15 | 0.356 | 10.907 | -3.252 |
T.S.f.MeQ.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 43 | 1,680 | 727 | -134.99561 | 29.318 | 298.15 | 0.775 | 10.54 | -3.142 |
w.w.N.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 95 | 51 | 677 | 236 | -149.73248 | 24.556 | 298.15 | 0.607 | 9.186 | -2.739 |
Q.MeG.F.A.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 79 | 39 | 3,962 | 1,177 | -120.36415 | 33.165 | 298.15 | 0.438 | 13.416 | -4 |
S.W.MeL.Y.W | CC(C)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@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 102 | 55 | 2,630 | 1,539 | -160.93998 | 34.599 | 298.15 | 0.661 | 11.385 | -3.394 |
W.T.N.A.F | 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](Cc2ccccc2)NC1=O | 5 | 82 | 45 | 689 | 358 | -134.39718 | 28.041 | 298.15 | 0.573 | 10.185 | -3.037 |
S.Mei.Q.Q.I | 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@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 86 | 41 | 2,256 | 748 | -131.87101 | 49.008 | 298.15 | 0.177 | 12.887 | -3.842 |
A.C.G.MeS.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 62 | 33 | 963 | 465 | -102.17666 | 23.17 | 298.15 | 0.378 | 9.55 | -2.847 |
P.I.Q.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 1,824 | 1,053 | -125.76788 | 15.742 | 298.15 | 0.733 | 11.754 | -3.504 |
N.Q.S.Y.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 1,600 | 974 | -135.00393 | 16.318 | 298.15 | 0.71 | 10.742 | -3.203 |
Q.P.MeL.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 41 | 3,983 | 886 | -129.80175 | 81.449 | 298.15 | 0.132 | 14.378 | -4.287 |
N.I.N.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 37 | 1,726 | 484 | -118.30633 | 57.853 | 298.15 | 0.243 | 12.55 | -3.742 |
q.q.l.MeV.P | CC(C)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](C(C)C)N(C)C1=O | 5 | 86 | 41 | 1,883 | 374 | -129.96437 | 56.102 | 298.15 | 0.344 | 11.682 | -3.483 |
L.l.C.G.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 70 | 33 | 3,127 | 1,710 | -106.29046 | 14.305 | 298.15 | 0.75 | 12.681 | -3.781 |
G.L.Y.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 77 | 38 | 2,726 | 1,738 | -118.02102 | 18.668 | 298.15 | 0.728 | 12.716 | -3.791 |
W.Y.Y.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 54 | 1,795 | 788 | -159.70674 | 15.383 | 298.15 | 0.558 | 11.529 | -3.437 |
G.Q.MeT.Men.F | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 78 | 41 | 835 | 184 | -127.76416 | 40.061 | 298.15 | 0.374 | 10.494 | -3.129 |
c.MeL.Y.MeT.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N1C | 5 | 95 | 49 | 4,147 | 2,051 | -147.89152 | 33.005 | 298.15 | 0.546 | 12.44 | -3.709 |
V.T.G.n.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 61 | 31 | 1,185 | 307 | -100.04184 | 48.038 | 298.15 | 0.355 | 10.061 | -3 |
V.Q.S.V.y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 1,876 | 858 | -128.51042 | 46.123 | 298.15 | 0.366 | 11.538 | -3.44 |
G.MeY.G.I.MeC | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CS)N(C)C1=O | 5 | 71 | 36 | 3,964 | 1,510 | -111.68493 | 16.973 | 298.15 | 0.591 | 13.095 | -3.904 |
MeF.Mey.MeA.Mef.Mef | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 106 | 55 | 5,292 | 479 | -159.44049 | 22.082 | 298.15 | 0.442 | 15.533 | -4.631 |
L.F.F.T.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 51 | 3,462 | 1,348 | -149.12292 | 16.988 | 298.15 | 0.874 | 13.384 | -3.99 |
V.V.G.V.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 39 | 2,710 | 945 | -118.44619 | 55.527 | 298.15 | 0.276 | 11.319 | -3.375 |
N.T.L.N.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 1,758 | 886 | -120.10283 | 27.659 | 298.15 | 0.781 | 10.798 | -3.219 |
f.T.Mel.Mel.Q | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 95 | 45 | 2,613 | 377 | -140.27014 | 40.169 | 298.15 | 0.317 | 13.697 | -4.084 |
P.C.F.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 2,246 | 709 | -115.09735 | 18.276 | 298.15 | 0.963 | 11.533 | -3.439 |
W.S.Q.C.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 41 | 139 | 137 | -126.8152 | 24.352 | 298.15 | 0.904 | 5.837 | -1.74 |
T.T.C.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 40 | 915 | 613 | -124.3869 | 16.317 | 298.15 | 0.643 | 10.121 | -3.018 |
Mew.N.Mew.Y.V | CC(C)[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](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 105 | 57 | 1,696 | 827 | -166.54062 | 20.223 | 298.15 | 0.196 | 12.269 | -3.658 |
Mel.C.Y.C.Mev | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 84 | 41 | 4,354 | 1,729 | -127.60247 | 6.292 | 298.15 | 0.55 | 14.976 | -4.465 |
A.V.P.G.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 67 | 34 | 864 | 176 | -103.35789 | 59.246 | 298.15 | 0.49 | 10.531 | -3.14 |
N.N.C.V.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 77 | 38 | 3,993 | 975 | -121.55203 | 46.981 | 298.15 | 0.572 | 12.352 | -3.683 |
L.p.MeN.MeS.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 39 | 4,965 | 1,903 | -124.36197 | 43.174 | 298.15 | 0.58 | 13.435 | -4.006 |
V.L.MeV.MeV.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 92 | 39 | 4,266 | 185 | -124.30437 | 38.058 | 298.15 | 0.199 | 15.126 | -4.51 |
Mec.P.s.N.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 70 | 37 | 472 | 257 | -118.27877 | 65.469 | 298.15 | 0.673 | 5.28 | -1.574 |
F.Y.s.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 1,708 | 828 | -117.89862 | 29.094 | 298.15 | 0.74 | 11.241 | -3.352 |
T.C.N.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 37 | 1,270 | 564 | -119.28764 | 21.601 | 298.15 | 0.534 | 9.598 | -2.862 |
C.MeY.q.MeV.Mes | CC(C)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 85 | 43 | 3,244 | 1,471 | -134.91893 | 26.842 | 298.15 | 0.558 | 11.363 | -3.388 |
W.Q.P.N.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 44 | 396 | 393 | -134.49135 | 11.392 | 298.15 | 0.626 | 6.414 | -1.912 |
W.MeA.C.y.N | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 83 | 46 | 2,843 | 1,880 | -137.65339 | 19.139 | 298.15 | 0.92 | 11.463 | -3.418 |
S.T.A.Met.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 33 | 1,627 | 365 | -108.01182 | 60.855 | 298.15 | 0.603 | 10.177 | -3.034 |
A.Y.F.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 1,567 | 779 | -122.40509 | 24.986 | 298.15 | 1.222 | 10.983 | -3.275 |
Q.C.G.I.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 34 | 1,795 | 868 | -107.71153 | 34.452 | 298.15 | 0.862 | 9.368 | -2.793 |
MeI.F.T.F.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 100 | 52 | 3,024 | 1,134 | -152.28806 | 39.277 | 298.15 | 0.383 | 12.074 | -3.6 |
S.MeF.P.MeF.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 5 | 91 | 48 | 2,088 | 415 | -140.35791 | 25.275 | 298.15 | 0.579 | 11.785 | -3.514 |
G.F.Y.S.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 73 | 40 | 1,408 | 923 | -120.05016 | 12.082 | 298.15 | 0.876 | 9.89 | -2.949 |
Mec.G.C.G.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1CS | 5 | 53 | 28 | 2,085 | 975 | -89.71278 | 13.29 | 298.15 | 0.842 | 11.196 | -3.338 |
G.G.G.Mef.Y | CN1C(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 65 | 36 | 1,276 | 600 | -107.49343 | 12.047 | 298.15 | 0.767 | 11.349 | -3.384 |
I.T.y.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 42 | 2,843 | 1,511 | -127.39627 | 18.451 | 298.15 | 0.711 | 13.191 | -3.933 |
T.Meq.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 36 | 978 | 473 | -117.75256 | 43.616 | 298.15 | 0.51 | 9.672 | -2.884 |
I.C.MeS.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 3,486 | 1,193 | -118.09004 | 14.886 | 298.15 | 0.812 | 13.049 | -3.891 |
V.S.P.N.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 817 | 297 | -120.25258 | 46.203 | 298.15 | 0.523 | 9.027 | -2.692 |
Mey.N.W.Y.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 94 | 53 | 793 | 435 | -157.44051 | 32.87 | 298.15 | 0.662 | 8.792 | -2.621 |
y.T.G.G.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)CNC1=O | 5 | 56 | 31 | 855 | 510 | -96.67152 | 9.416 | 298.15 | 0.763 | 10.006 | -2.983 |
Mey.G.y.T.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 90 | 49 | 2,888 | 1,047 | -147.2715 | 10.611 | 298.15 | 0.623 | 13.993 | -4.172 |
T.Mey.Mec.A.s | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 5 | 73 | 38 | 3,976 | 1,585 | -119.82095 | 21.486 | 298.15 | 0.651 | 13.262 | -3.954 |
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