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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.Q.F.G.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 39 | 1,468 | 562 | -120.36713 | 60.208 | 298.15 | 0.241 | 10.796 | -3.219 |
Q.I.Y.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 1,394 | 600 | -138.17215 | 32.469 | 298.15 | 0.539 | 11.263 | -3.358 |
V.L.N.C.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 33 | 2,085 | 1,033 | -105.55491 | 36.18 | 298.15 | 0.473 | 11.207 | -3.341 |
C.Q.Y.N.V | CC(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 | 79 | 42 | 1,673 | 1,096 | -131.0181 | 21.504 | 298.15 | 0.834 | 10.94 | -3.262 |
S.G.Mei.C.N | 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](CO)C(=O)NCC(=O)N1C | 5 | 65 | 33 | 1,203 | 492 | -106.44843 | 66.769 | 298.15 | 0.489 | 8.977 | -2.677 |
L.MeY.N.t.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 91 | 47 | 5,111 | 1,831 | -143.39801 | 16.402 | 298.15 | 0.933 | 13.885 | -4.14 |
Y.Y.MeV.G.n | CC(C)[C@H]1C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 82 | 44 | 3,388 | 1,531 | -133.90235 | 9.427 | 298.15 | 0.481 | 13.77 | -4.106 |
C.Mef.Mef.Mey.Mef | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 5 | 104 | 55 | 6,046 | 1,469 | -159.51314 | 14.873 | 298.15 | 0.749 | 14.52 | -4.329 |
V.MeA.i.C.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 33 | 2,245 | 500 | -106.29209 | 22.366 | 298.15 | 0.484 | 13.247 | -3.95 |
T.MeL.C.MeL.T | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 38 | 6,396 | 2,392 | -123.02645 | 16.668 | 298.15 | 0.546 | 14.121 | -4.21 |
L.I.Men.Men.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 42 | 7,034 | 2,949 | -134.1386 | 29.481 | 298.15 | 0.598 | 14.37 | -4.284 |
s.F.N.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 43 | 1,095 | 643 | -130.71741 | 20.481 | 298.15 | 0.539 | 9.323 | -2.78 |
C.N.w.Men.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 83 | 45 | 3,020 | 1,524 | -138.75009 | 16.34 | 298.15 | 0.756 | 12.357 | -3.684 |
P.Meq.C.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 38 | 857 | 295 | -119.36857 | 38.257 | 298.15 | 0.396 | 9.78 | -2.916 |
L.V.Met.Mef.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 91 | 42 | 6,824 | 1,524 | -130.59963 | 23.849 | 298.15 | 0.478 | 15.331 | -4.571 |
G.V.G.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 53 | 26 | 912 | 303 | -83.14134 | 40.882 | 298.15 | 0.514 | 10.774 | -3.212 |
W.A.F.T.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 42 | 1,488 | 805 | -124.73319 | 30.306 | 298.15 | 0.486 | 11.169 | -3.33 |
MeV.L.MeV.c.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 78 | 35 | 7,579 | 1,499 | -111.72632 | 19.335 | 298.15 | 0.721 | 15.189 | -4.529 |
I.T.L.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 41 | 6,107 | 1,884 | -127.43527 | 23.338 | 298.15 | 0.707 | 14.471 | -4.314 |
Q.S.V.S.N | CC(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](CO)NC1=O | 5 | 69 | 36 | 452 | 220 | -116.93564 | 29.851 | 298.15 | 0.505 | 8.457 | -2.521 |
C.G.I.T.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 4,117 | 1,927 | -106.29133 | 14.093 | 298.15 | 0.606 | 13.481 | -4.019 |
N.MeG.G.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)NCC1=O | 5 | 55 | 29 | 439 | 98 | -91.79933 | 45.528 | 298.15 | 0.667 | 8.165 | -2.434 |
G.MeQ.S.w.F | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 5 | 82 | 45 | 918 | 522 | -134.394 | 25.624 | 298.15 | 0.862 | 9.153 | -2.729 |
F.C.MeA.Met.Mec | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 75 | 38 | 3,548 | 1,022 | -118.08933 | 10.958 | 298.15 | 0.51 | 13.707 | -4.087 |
W.t.Y.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 55 | 2,268 | 996 | -160.94366 | 43.08 | 298.15 | 0.487 | 10.186 | -3.037 |
Y.MeL.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 42 | 5,224 | 2,000 | -131.51065 | 22.237 | 298.15 | 0.507 | 14.214 | -4.238 |
S.I.V.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 38 | 6,268 | 2,510 | -122.04346 | 14.707 | 298.15 | 0.611 | 14.1 | -4.204 |
G.L.Q.w.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 43 | 3,001 | 1,820 | -131.27672 | 57.394 | 298.15 | 0.497 | 11.495 | -3.427 |
C.F.C.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 44 | 1,649 | 1,233 | -131.22448 | 7.457 | 298.15 | 0.79 | 11.365 | -3.388 |
MeA.V.c.A.Meq | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)NC1=O | 5 | 70 | 34 | 3,529 | 1,187 | -108.72208 | 19.677 | 298.15 | 0.454 | 12.743 | -3.799 |
C.MeC.S.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 66 | 33 | 3,406 | 1,813 | -107.2619 | 11.017 | 298.15 | 0.823 | 12.382 | -3.692 |
Q.W.Y.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 101 | 54 | 1,565 | 847 | -158.79468 | 25.721 | 298.15 | 0.442 | 11.292 | -3.367 |
Mec.I.MeN.Mec.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 80 | 38 | 4,797 | 1,326 | -121.4729 | 13.056 | 298.15 | 0.475 | 13.8 | -4.114 |
Mew.P.T.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 48 | 2,638 | 1,177 | -142.72559 | 21.66 | 298.15 | 0.535 | 12.749 | -3.801 |
N.C.y.C.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 46 | 1,207 | 1,060 | -137.73263 | 8.846 | 298.15 | 0.976 | 9.46 | -2.821 |
V.A.Q.T.Q | CC(C)[C@@H]1NC(=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](C)NC1=O | 5 | 74 | 37 | 744 | 127 | -119.21252 | 70.085 | 298.15 | 0.318 | 10.499 | -3.13 |
S.Y.W.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 44 | 1,541 | 878 | -132.87496 | 22.513 | 298.15 | 0.923 | 9.918 | -2.957 |
MeI.P.Mey.MeI.N | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 96 | 46 | 6,198 | 1,177 | -142.42131 | 21.589 | 298.15 | 0.546 | 14.666 | -4.373 |
MeQ.Q.MeC.MeT.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 41 | 3,269 | 972 | -131.95168 | 45.507 | 298.15 | 0.493 | 12.741 | -3.799 |
L.G.f.MeV.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 89 | 45 | 3,175 | 1,473 | -133.32966 | 34.034 | 298.15 | 0.443 | 13.284 | -3.961 |
G.Y.W.P.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 77 | 43 | 1,810 | 1,490 | -126.97735 | 2.616 | 298.15 | 1.074 | 12.215 | -3.642 |
i.MeI.C.W.MeG | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 86 | 42 | 5,830 | 2,025 | -128.01953 | 17.052 | 298.15 | 0.593 | 13.817 | -4.12 |
MeL.N.MeA.Q.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 85 | 40 | 4,129 | 1,711 | -127.80591 | 65.327 | 298.15 | 0.217 | 12.313 | -3.671 |
y.A.C.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 68 | 35 | 2,326 | 1,241 | -108.52203 | 14.448 | 298.15 | 0.69 | 12.381 | -3.691 |
I.s.MeN.P.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 72 | 36 | 5,322 | 2,973 | -114.93952 | 12.293 | 298.15 | 0.858 | 12.542 | -3.739 |
Mes.I.L.MeF.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 99 | 49 | 7,583 | 3,209 | -146.89543 | 26.231 | 298.15 | 0.478 | 13.315 | -3.97 |
V.w.MeL.Y.Y | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 104 | 54 | 6,092 | 3,395 | -159.54471 | 23.33 | 298.15 | 0.781 | 13.885 | -4.14 |
F.F.L.s.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 5 | 94 | 50 | 3,581 | 2,435 | -145.95075 | 17.58 | 298.15 | 0.837 | 12.942 | -3.859 |
N.G.Met.Met.F | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 75 | 39 | 1,422 | 300 | -122.16019 | 34.61 | 298.15 | 0.651 | 11.561 | -3.447 |
I.G.F.MeY.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 86 | 43 | 4,216 | 1,427 | -129.66504 | 26.828 | 298.15 | 0.596 | 14.328 | -4.272 |
Q.N.Y.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 1,291 | 541 | -140.6048 | 18.334 | 298.15 | 0.79 | 11.518 | -3.434 |
V.L.N.MeC.MeF | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 42 | 2,979 | 567 | -129.94709 | 34.025 | 298.15 | 0.405 | 13.424 | -4.002 |
V.Mes.F.S.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 72 | 37 | 2,208 | 1,209 | -115.7397 | 32.206 | 298.15 | 0.842 | 11.297 | -3.368 |
MeT.W.W.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 111 | 59 | 3,084 | 1,438 | -170.94076 | 34.527 | 298.15 | 0.445 | 12.909 | -3.849 |
V.L.N.C.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 37 | 1,665 | 699 | -118.38704 | 44.644 | 298.15 | 0.583 | 10.618 | -3.166 |
w.MeS.Met.q.Q | C[C@H](O)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 89 | 47 | 1,383 | 720 | -145.90194 | 32.873 | 298.15 | 0.513 | 10.069 | -3.002 |
Y.G.Mel.Mel.A | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 5 | 82 | 39 | 3,488 | 698 | -121.11103 | 26.716 | 298.15 | 0.392 | 14.212 | -4.237 |
W.G.G.G.F | O=C1CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 5 | 65 | 37 | 727 | 599 | -107.99154 | 10.761 | 298.15 | 1.061 | 9.362 | -2.791 |
Q.L.Mes.Y.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 95 | 50 | 2,295 | 1,001 | -151.13931 | 34.137 | 298.15 | 0.436 | 11.492 | -3.426 |
MeG.L.MeG.MeG.l | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CC(C)C)NC(=O)CN(C)C(=O)CN(C)C1=O | 5 | 68 | 31 | 4,684 | 646 | -98.97896 | 24.57 | 298.15 | 0.654 | 14.203 | -4.235 |
Q.A.P.C.s | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 33 | 729 | 414 | -105.44595 | 26.476 | 298.15 | 0.975 | 8.092 | -2.413 |
W.MeT.Meq.Mey.N | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[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 | 99 | 53 | 1,825 | 923 | -160.79973 | 74.573 | 298.15 | 0.353 | 10.493 | -3.128 |
L.MeW.I.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 108 | 53 | 8,093 | 4,324 | -156.90629 | 64.099 | 298.15 | 0.399 | 14.152 | -4.219 |
P.F.Meq.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 96 | 48 | 4,704 | 1,201 | -143.74455 | 26.964 | 298.15 | 0.392 | 12.827 | -3.825 |
T.Y.Y.A.l | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 44 | 2,446 | 1,187 | -134.6472 | 23.038 | 298.15 | 0.706 | 12.648 | -3.771 |
W.L.Y.S.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 2,521 | 1,713 | -154.10625 | 9.765 | 298.15 | 0.675 | 12.701 | -3.787 |
F.Mef.N.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 1,771 | 855 | -133.06684 | 42.082 | 298.15 | 0.779 | 10.638 | -3.172 |
P.L.N.a.MeQ | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 38 | 2,334 | 788 | -120.46379 | 53.245 | 298.15 | 0.636 | 10.806 | -3.222 |
G.MeW.N.Mew.a | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 5 | 85 | 47 | 1,018 | 453 | -138.07079 | 31.962 | 298.15 | 0.533 | 10.6 | -3.16 |
MeQ.MeQ.P.L.MeL | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 95 | 44 | 3,486 | 766 | -139.44926 | 73.294 | 298.15 | 0.225 | 13.545 | -4.038 |
S.N.Q.f.T | C[C@@H](O)[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](CO)NC1=O | 5 | 76 | 41 | 1,034 | 509 | -128.66105 | 21.099 | 298.15 | 1.095 | 9.958 | -2.969 |
G.F.A.F.N | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 71 | 39 | 778 | 424 | -116.25218 | 40.536 | 298.15 | 0.697 | 9.066 | -2.703 |
p.MeA.V.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 35 | 2,069 | 511 | -111.5396 | 50.856 | 298.15 | 0.312 | 13.036 | -3.887 |
V.T.Mev.F.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 2,565 | 322 | -123.26227 | 40.858 | 298.15 | 0.489 | 13.284 | -3.961 |
C.MeI.I.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 76 | 35 | 3,188 | 825 | -110.71201 | 33.537 | 298.15 | 0.513 | 12.827 | -3.824 |
C.n.I.P.w | CC[C@H](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]2CCCN2C1=O | 5 | 82 | 43 | 2,032 | 1,320 | -130.34678 | 20.252 | 298.15 | 0.738 | 10.008 | -2.984 |
Met.N.I.MeW.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 99 | 48 | 5,368 | 1,399 | -148.00042 | 30.648 | 298.15 | 0.332 | 14.397 | -4.293 |
s.V.Q.Mes.Q | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 978 | 398 | -123.27186 | 60.02 | 298.15 | 0.324 | 8.644 | -2.577 |
C.W.S.F.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 46 | 460 | 340 | -137.64259 | 24.731 | 298.15 | 0.892 | 7.138 | -2.128 |
I.I.Mei.V.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 90 | 40 | 5,220 | 1,567 | -127.64147 | 38.829 | 298.15 | 0.614 | 13.336 | -3.976 |
S.MeV.A.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 86 | 42 | 4,441 | 892 | -128.84304 | 21.675 | 298.15 | 0.414 | 14.721 | -4.389 |
T.P.Q.A.Mew | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 82 | 43 | 1,140 | 432 | -131.16649 | 23.549 | 298.15 | 0.407 | 10.702 | -3.191 |
Y.Y.P.Mes.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1CO | 5 | 81 | 44 | 1,283 | 587 | -134.52994 | 4.682 | 298.15 | 0.749 | 11.791 | -3.516 |
N.Y.W.S.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 47 | 1,126 | 937 | -140.6255 | 11.522 | 298.15 | 1.088 | 9.319 | -2.779 |
S.C.G.t.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 31 | 1,537 | 923 | -100.85281 | 11.668 | 298.15 | 0.951 | 11.318 | -3.374 |
Mel.Mel.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(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 91 | 41 | 8,908 | 3,824 | -131.70672 | 15.594 | 298.15 | 1.15 | 14.014 | -4.178 |
f.Y.Men.Mev.Men | CC(C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 94 | 49 | 2,695 | 673 | -148.98511 | 44.775 | 298.15 | 0.457 | 12.679 | -3.78 |
Meq.L.Meq.Y.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 97 | 49 | 3,954 | 2,379 | -153.26973 | 37.234 | 298.15 | 0.335 | 11.788 | -3.514 |
G.T.T.Mec.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 60 | 31 | 1,442 | 564 | -101.75568 | 19.048 | 298.15 | 0.421 | 9.948 | -2.966 |
i.a.a.S.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 5 | 70 | 35 | 1,944 | 736 | -108.43166 | 17.853 | 298.15 | 0.408 | 12.706 | -3.788 |
L.I.I.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 45 | 7,495 | 2,621 | -140.1125 | 59.592 | 298.15 | 0.324 | 15.284 | -4.557 |
l.MeW.MeY.l.MeG | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)NC(=O)CN(C)C1=O | 5 | 99 | 49 | 7,846 | 1,673 | -146.91016 | 32.038 | 298.15 | 0.595 | 14.783 | -4.408 |
MeG.T.F.F.N | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 42 | 1,086 | 341 | -126.65525 | 24.695 | 298.15 | 0.554 | 11.179 | -3.333 |
V.G.W.G.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 71 | 38 | 706 | 292 | -115.43904 | 39.603 | 298.15 | 0.472 | 9.968 | -2.972 |
MeN.T.S.S.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 72 | 36 | 823 | 152 | -117.66417 | 57.796 | 298.15 | 0.28 | 10.495 | -3.129 |
t.c.MeA.MeS.G | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 59 | 30 | 1,667 | 455 | -97.68468 | 27.017 | 298.15 | 0.349 | 11.619 | -3.464 |
Q.I.Y.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 2,638 | 1,731 | -139.40829 | 15.896 | 298.15 | 0.709 | 11.268 | -3.359 |
F.P.Mel.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 5 | 98 | 47 | 5,518 | 749 | -140.41296 | 15.063 | 298.15 | 0.554 | 15.282 | -4.556 |
N.A.C.C.W | 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](CS)NC1=O | 5 | 70 | 39 | 1,746 | 1,396 | -118.76442 | 4.993 | 298.15 | 0.92 | 11.219 | -3.345 |
F.Q.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 982 | 558 | -121.34304 | 53.332 | 298.15 | 0.804 | 8.516 | -2.539 |
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