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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mei.C.N.Q.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 38 | 753 | 209 | -122.45054 | 36.212 | 298.15 | 0.534 | 10.353 | -3.087 |
I.I.Mec.N.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 80 | 38 | 5,057 | 2,195 | -121.46653 | 20.063 | 298.15 | 0.619 | 13.164 | -3.925 |
G.P.Y.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 73 | 39 | 337 | 234 | -119.25895 | 18.961 | 298.15 | 0.762 | 7.233 | -2.157 |
c.W.F.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 45 | 2,758 | 1,569 | -132.40467 | 11.547 | 298.15 | 0.862 | 12.271 | -3.658 |
Y.A.MeQ.G.a | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 68 | 36 | 1,470 | 554 | -111.77352 | 50.301 | 298.15 | 0.324 | 9.625 | -2.87 |
MeS.A.Q.c.A | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 62 | 32 | 1,562 | 572 | -103.29014 | 22.086 | 298.15 | 0.483 | 10.932 | -3.259 |
S.L.Y.t.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 41 | 2,296 | 1,390 | -129.40579 | 18.416 | 298.15 | 0.72 | 12.392 | -3.695 |
T.C.W.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 1,300 | 613 | -132.2554 | 58.853 | 298.15 | 0.442 | 9.078 | -2.707 |
P.MeF.I.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 44 | 3,178 | 1,097 | -135.18655 | 71.955 | 298.15 | 0.251 | 11.982 | -3.572 |
T.C.N.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 36 | 1,920 | 885 | -115.95833 | 50.365 | 298.15 | 0.344 | 10.545 | -3.144 |
Mei.L.A.G.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 72 | 33 | 3,935 | 709 | -106.21031 | 18.026 | 298.15 | 0.659 | 14.906 | -4.444 |
MeC.C.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 5 | 68 | 34 | 3,045 | 1,366 | -108.80327 | 16.815 | 298.15 | 0.904 | 12.615 | -3.761 |
MeQ.T.C.MeQ.MeQ | C[C@@H](O)[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](CS)NC1=O | 5 | 85 | 43 | 1,685 | 448 | -138.44416 | 29.921 | 298.15 | 0.487 | 11.634 | -3.469 |
W.MeS.Q.P.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 5 | 80 | 43 | 1,462 | 1,006 | -131.24017 | 7.184 | 298.15 | 0.954 | 10.612 | -3.164 |
W.C.Met.V.t | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 82 | 42 | 3,415 | 1,693 | -129.82738 | 18.934 | 298.15 | 0.791 | 13.07 | -3.897 |
P.C.A.G.T | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 56 | 29 | 514 | 189 | -92.61439 | 21.881 | 298.15 | 0.353 | 8.568 | -2.555 |
S.P.N.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 41 | 1,277 | 1,042 | -127.65558 | 13.491 | 298.15 | 1.2 | 9.38 | -2.797 |
F.A.V.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 37 | 977 | 140 | -112.86076 | 71.469 | 298.15 | 0.184 | 11.362 | -3.388 |
V.l.Y.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 44 | 5,324 | 2,924 | -137.1123 | 71.879 | 298.15 | 0.19 | 13.748 | -4.099 |
F.W.A.A.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 46 | 3,026 | 1,429 | -132.3878 | 14.161 | 298.15 | 1.177 | 13.204 | -3.937 |
MeC.L.A.F.t | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 2,396 | 924 | -118.01649 | 31.323 | 298.15 | 0.436 | 11.611 | -3.462 |
MeT.V.Mei.Mec.F | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 89 | 42 | 6,373 | 1,753 | -130.6792 | 47.239 | 298.15 | 0.628 | 13.178 | -3.929 |
t.i.Met.V.y | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 87 | 42 | 3,613 | 1,080 | -132.41594 | 27.979 | 298.15 | 0.408 | 14.151 | -4.219 |
w.G.Y.W.W | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 100 | 58 | 1,425 | 1,227 | -163.67303 | 8.936 | 298.15 | 1.233 | 10.306 | -3.073 |
y.W.Y.T.MeG | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 90 | 50 | 1,823 | 1,147 | -147.77485 | 14.71 | 298.15 | 0.765 | 10.948 | -3.264 |
F.L.P.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 93 | 48 | 3,124 | 1,552 | -139.46819 | 23.054 | 298.15 | 0.791 | 13.487 | -4.021 |
P.MeL.V.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 90 | 39 | 5,488 | 1,137 | -123.30482 | 36.946 | 298.15 | 0.452 | 14.731 | -4.392 |
Mev.W.MeY.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 110 | 57 | 4,558 | 1,757 | -166.38057 | 27.917 | 298.15 | 0.321 | 13.617 | -4.06 |
Q.Q.L.G.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 41 | 614 | 181 | -126.86198 | 17.338 | 298.15 | 0.361 | 10.431 | -3.11 |
A.C.F.S.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 34 | 1,057 | 463 | -106.24179 | 18.994 | 298.15 | 0.504 | 8.55 | -2.549 |
F.L.MeA.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 39 | 5,557 | 1,986 | -121.09924 | 26.927 | 298.15 | 0.524 | 14.132 | -4.213 |
T.V.N.P.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 341 | 98 | -121.36944 | 77.713 | 298.15 | 0.23 | 7.816 | -2.33 |
T.L.T.MeL.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 42 | 9,047 | 3,273 | -131.50373 | 43.854 | 298.15 | 0.478 | 13.791 | -4.112 |
Y.Q.P.MeF.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 5 | 89 | 47 | 2,585 | 1,370 | -140.47745 | 4.054 | 298.15 | 0.556 | 12.594 | -3.755 |
C.V.T.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 32 | 3,208 | 950 | -103.12614 | 24.526 | 298.15 | 0.647 | 12.798 | -3.816 |
W.I.V.A.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 46 | 4,364 | 1,294 | -136.50127 | 45.12 | 298.15 | 0.433 | 13.406 | -3.997 |
Meq.MeI.Y.F.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 94 | 48 | 2,748 | 1,021 | -146.55818 | 29.767 | 298.15 | 0.411 | 12.653 | -3.772 |
MeS.MeT.T.l.Q | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 39 | 2,825 | 582 | -127.18162 | 54.029 | 298.15 | 0.337 | 12.622 | -3.763 |
MeT.V.A.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 85 | 40 | 4,273 | 762 | -124.27111 | 11.479 | 298.15 | 0.292 | 14.398 | -4.293 |
I.W.Q.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 45 | 1,295 | 559 | -137.50052 | 31.745 | 298.15 | 0.437 | 10.29 | -3.068 |
N.S.w.P.MeN | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 80 | 44 | 1,000 | 665 | -134.49401 | 15.774 | 298.15 | 1.036 | 9.325 | -2.78 |
G.MeT.T.l.MeF | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 80 | 39 | 3,340 | 962 | -122.0012 | 24.058 | 298.15 | 0.38 | 12.749 | -3.801 |
C.P.C.Y.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 78 | 43 | 1,494 | 1,141 | -129.72793 | 4.461 | 298.15 | 1.066 | 11.934 | -3.558 |
G.F.Mel.P.Q | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 40 | 2,796 | 1,249 | -122.52163 | 21.365 | 298.15 | 0.666 | 12.298 | -3.667 |
MeQ.F.MeA.V.MeQ | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 89 | 44 | 3,691 | 582 | -136.36042 | 40.419 | 298.15 | 0.386 | 12.531 | -3.736 |
V.G.c.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 72 | 33 | 4,373 | 2,580 | -105.39343 | 13.561 | 298.15 | 0.651 | 13.664 | -4.074 |
F.Y.Y.MeT.N | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 51 | 2,076 | 1,034 | -152.86293 | 13.285 | 298.15 | 0.798 | 12.903 | -3.847 |
n.n.G.Y.n | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 70 | 40 | 434 | 318 | -124.76763 | 15.046 | 298.15 | 0.784 | 7.77 | -2.317 |
Q.V.G.L.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 36 | 3,644 | 1,497 | -114.97752 | 83.076 | 298.15 | 0.162 | 13.135 | -3.916 |
C.N.N.F.w | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 47 | 736 | 643 | -140.07228 | 21.612 | 298.15 | 1.004 | 7.788 | -2.322 |
Q.S.W.G.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 | 743 | 741 | -138.96687 | 6.542 | 298.15 | 1.083 | 9.049 | -2.698 |
T.T.N.p.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 38 | 479 | 157 | -122.27457 | 60.758 | 298.15 | 0.571 | 7.27 | -2.167 |
I.V.Y.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 46 | 4,682 | 1,848 | -140.07945 | 47.584 | 298.15 | 0.656 | 11.802 | -3.519 |
Q.V.a.a.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 5 | 64 | 32 | 709 | 152 | -103.2121 | 75.242 | 298.15 | 0.264 | 9.479 | -2.826 |
I.N.MeV.T.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 46 | 5,114 | 1,519 | -141.67489 | 24.183 | 298.15 | 0.488 | 14.027 | -4.182 |
Mew.V.t.t.MeQ | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 91 | 46 | 2,911 | 1,285 | -142.57751 | 54.963 | 298.15 | 0.298 | 11.486 | -3.425 |
L.MeV.V.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 87 | 38 | 10,389 | 2,765 | -121.22791 | 17.348 | 298.15 | 0.876 | 15.033 | -4.482 |
V.N.S.F.MeC | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 1,893 | 930 | -121.34049 | 24.191 | 298.15 | 0.708 | 11.421 | -3.405 |
s.I.A.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1C | 5 | 84 | 37 | 4,293 | 617 | -118.87439 | 27.874 | 298.15 | 0.378 | 14.279 | -4.257 |
S.W.W.Y.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 94 | 53 | 1,045 | 832 | -153.60072 | 10.668 | 298.15 | 1.198 | 9.839 | -2.933 |
MeL.S.MeG.W.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 43 | 6,313 | 1,889 | -132.00595 | 21.443 | 298.15 | 0.292 | 13.381 | -3.99 |
S.W.Men.G.P | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1CC(N)=O | 5 | 73 | 40 | 288 | 140 | -121.66396 | 68.714 | 298.15 | 0.369 | 4.165 | -1.242 |
Meq.A.Mec.T.Mec | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 72 | 36 | 4,878 | 1,729 | -116.03211 | 14.176 | 298.15 | 0.736 | 13.718 | -4.09 |
C.G.I.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 63 | 30 | 3,539 | 1,801 | -95.88622 | 11.841 | 298.15 | 0.814 | 13.582 | -4.049 |
P.F.Y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 41 | 1,370 | 456 | -122.32455 | 12.528 | 298.15 | 0.888 | 11.672 | -3.48 |
MeW.P.T.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 44 | 1,992 | 321 | -133.16264 | 22.1 | 298.15 | 0.706 | 13.016 | -3.881 |
G.MeW.Q.f.Mel | CC(C)C[C@@H]1C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 48 | 6,504 | 3,101 | -142.99416 | 24.701 | 298.15 | 0.696 | 13.399 | -3.995 |
Y.I.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 90 | 45 | 4,674 | 2,728 | -136.89448 | 28.816 | 298.15 | 0.452 | 12.766 | -3.806 |
V.MeY.MeY.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 94 | 47 | 3,428 | 541 | -144.14908 | 40.061 | 298.15 | 0.354 | 14.125 | -4.211 |
G.s.N.S.G | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 50 | 28 | 322 | 320 | -91.43078 | 31.692 | 298.15 | 0.843 | 5.11 | -1.524 |
Q.A.L.n.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 84 | 44 | 1,722 | 975 | -134.6083 | 37.081 | 298.15 | 0.493 | 10.165 | -3.031 |
MeY.Mec.Meq.G.S | CN1C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 5 | 76 | 40 | 2,342 | 787 | -125.41516 | 58.589 | 298.15 | 0.54 | 9.876 | -2.945 |
C.Q.P.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 35 | 753 | 483 | -112.67694 | 10.414 | 298.15 | 0.673 | 8.935 | -2.664 |
Q.s.A.MeG.S | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 5 | 59 | 31 | 557 | 269 | -100.93959 | 30.916 | 298.15 | 0.415 | 8.089 | -2.412 |
S.C.P.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 69 | 34 | 3,463 | 1,097 | -107.43064 | 11.509 | 298.15 | 0.873 | 13.263 | -3.954 |
Men.Mew.S.C.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 88 | 45 | 3,964 | 1,866 | -138.57534 | 32.797 | 298.15 | 0.72 | 13.301 | -3.966 |
T.V.MeC.Met.P | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 75 | 36 | 2,007 | 399 | -115.69004 | 35.711 | 298.15 | 0.537 | 11.91 | -3.551 |
P.q.MeF.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 80 | 40 | 911 | 265 | -122.52634 | 23.179 | 298.15 | 0.565 | 11.552 | -3.444 |
P.Q.A.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 71 | 35 | 1,327 | 579 | -111.69724 | 41.136 | 298.15 | 0.507 | 10.008 | -2.984 |
W.t.MeS.A.Y | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 45 | 1,847 | 649 | -136.04448 | 34.562 | 298.15 | 0.572 | 10.97 | -3.271 |
Mes.C.Mei.Mec.Y | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 82 | 41 | 5,200 | 2,660 | -128.49688 | 20.476 | 298.15 | 0.787 | 13.658 | -4.072 |
G.V.V.W.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 40 | 971 | 297 | -121.77651 | 76.467 | 298.15 | 0.269 | 9.756 | -2.909 |
N.A.MeQ.F.Mef | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 87 | 46 | 3,104 | 1,104 | -138.57928 | 15.132 | 298.15 | 0.787 | 12.696 | -3.785 |
C.L.S.W.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 40 | 1,348 | 951 | -122.66677 | 12.768 | 298.15 | 0.71 | 10.828 | -3.228 |
L.V.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](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 42 | 5,784 | 2,634 | -127.94525 | 33.7 | 298.15 | 0.42 | 12.978 | -3.869 |
A.N.n.T.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 42 | 496 | 142 | -129.17487 | 47.891 | 298.15 | 0.734 | 8.288 | -2.471 |
a.L.P.Meq.S | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 36 | 1,554 | 407 | -114.86942 | 48.634 | 298.15 | 0.261 | 10.263 | -3.06 |
Y.S.S.P.C | O=C1N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 68 | 37 | 1,084 | 892 | -115.63844 | 6.732 | 298.15 | 1.123 | 10.501 | -3.131 |
A.V.I.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 88 | 42 | 6,097 | 2,427 | -127.94485 | 10.818 | 298.15 | 0.555 | 14.082 | -4.199 |
G.A.W.A.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 58 | 32 | 597 | 283 | -96.27387 | 41.602 | 298.15 | 0.836 | 8.911 | -2.657 |
I.P.T.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 41 | 913 | 172 | -124.67314 | 26.312 | 298.15 | 0.464 | 11.529 | -3.437 |
Men.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](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 75 | 40 | 1,040 | 275 | -124.5968 | 23.842 | 298.15 | 0.289 | 10.761 | -3.208 |
MeI.G.Met.A.F | CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 76 | 37 | 2,800 | 538 | -114.76347 | 61.184 | 298.15 | 0.245 | 12.957 | -3.863 |
Y.A.L.W.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 49 | 6,283 | 3,342 | -147.07335 | 11.508 | 298.15 | 0.852 | 14.092 | -4.202 |
W.C.S.P.s | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 5 | 71 | 39 | 1,191 | 1,173 | -119.30581 | 5.185 | 298.15 | 1.197 | 9.892 | -2.949 |
Q.L.V.S.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 2,652 | 935 | -127.59704 | 29.933 | 298.15 | 0.544 | 12.972 | -3.868 |
A.L.N.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 82 | 40 | 3,717 | 1,378 | -123.53011 | 35.955 | 298.15 | 0.551 | 12.398 | -3.696 |
Y.A.W.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 101 | 54 | 5,152 | 2,518 | -156.87529 | 27.957 | 298.15 | 0.606 | 12.574 | -3.749 |
I.V.n.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 66 | 32 | 2,071 | 681 | -102.30918 | 26.429 | 298.15 | 0.442 | 12.045 | -3.591 |
l.V.MeS.C.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 4,449 | 1,808 | -112.62628 | 22.858 | 298.15 | 0.576 | 13.882 | -4.139 |
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