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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
q.q.N.N | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 62 | 34 | 971 | 966 | -108.95521 | 9.88 | 298.15 | 1.334 | 9.072 | -2.705 |
S.T.F.s | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 30 | 565 | 234 | -94.22241 | 47.72 | 298.15 | 0.777 | 7.632 | -2.276 |
n.T.Met.I | CC[C@H](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](CC(N)=O)NC1=O | 4 | 64 | 31 | 2,561 | 687 | -100.76946 | 28.751 | 298.15 | 0.487 | 12.099 | -3.607 |
P.P.S.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 4 | 56 | 28 | 532 | 114 | -89.08204 | 23.156 | 298.15 | 0.399 | 8.609 | -2.567 |
Mei.V.S.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 60 | 28 | 3,412 | 812 | -90.28134 | 23.402 | 298.15 | 0.685 | 13.024 | -3.883 |
T.V.F.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,107 | 260 | -95.67527 | 20.993 | 298.15 | 0.424 | 11.637 | -3.47 |
MeL.Y.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 76 | 37 | 3,503 | 917 | -114.76888 | 41.003 | 298.15 | 0.602 | 12.965 | -3.866 |
MeG.Y.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 4 | 64 | 33 | 1,848 | 662 | -102.10042 | 45.44 | 298.15 | 0.474 | 10.16 | -3.029 |
Q.W.W.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 41 | 516 | 514 | -118.89691 | 20.108 | 298.15 | 1.355 | 7.728 | -2.304 |
q.C.P.MeL | CC(C)C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 64 | 31 | 2,648 | 773 | -98.04152 | 13.602 | 298.15 | 0.574 | 11.512 | -3.432 |
V.Y.T.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 1,091 | 382 | -106.16842 | 47.785 | 298.15 | 0.517 | 10.654 | -3.177 |
I.P.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,149 | 396 | -97.74593 | 20.072 | 298.15 | 0.684 | 11.221 | -3.346 |
p.A.N.Y | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 795 | 363 | -97.92619 | 13.517 | 298.15 | 0.821 | 10.287 | -3.067 |
Y.t.S.N | 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)NC1=O | 4 | 60 | 33 | 1,410 | 831 | -103.89533 | 25.129 | 298.15 | 1.223 | 10.404 | -3.102 |
S.Q.n.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 63 | 35 | 412 | 313 | -109.49798 | 32.553 | 298.15 | 0.56 | 5.484 | -1.635 |
C.V.n.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,924 | 492 | -89.55093 | 18.366 | 298.15 | 0.489 | 11.758 | -3.506 |
A.L.L.Mel | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 70 | 30 | 5,901 | 1,107 | -95.64176 | 23.262 | 298.15 | 0.655 | 15.095 | -4.501 |
T.Mew.Y.q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 43 | 3,073 | 1,678 | -128.80056 | 18.149 | 298.15 | 0.852 | 11.619 | -3.464 |
I.MeC.Mef.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 73 | 35 | 5,177 | 1,285 | -108.33505 | 58.765 | 298.15 | 0.643 | 12.734 | -3.797 |
G.Q.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 435 | 162 | -84.03381 | 67.543 | 298.15 | 0.447 | 6.642 | -1.98 |
P.Y.MeA.MeQ | C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 68 | 35 | 1,887 | 299 | -107.42902 | 34.909 | 298.15 | 0.77 | 11.217 | -3.344 |
C.A.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,693 | 410 | -86.3804 | 50.381 | 298.15 | 0.667 | 9.992 | -2.979 |
w.V.W.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 85 | 47 | 1,691 | 959 | -134.53982 | 42.128 | 298.15 | 0.768 | 10.03 | -2.99 |
a.N.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 4 | 59 | 28 | 2,209 | 313 | -89.47041 | 25.566 | 298.15 | 0.487 | 12.694 | -3.785 |
Q.P.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 30 | 801 | 240 | -94.8732 | 13.947 | 298.15 | 0.672 | 10.531 | -3.14 |
C.L.P.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 2,145 | 723 | -96.93121 | 22.259 | 298.15 | 0.897 | 11.497 | -3.428 |
Mel.F.V.Q | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 36 | 2,315 | 629 | -110.694 | 26.226 | 298.15 | 0.385 | 12.629 | -3.765 |
S.q.S.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C1=O | 4 | 49 | 26 | 164 | 63 | -84.93019 | 93.806 | 298.15 | 0.19 | 2.947 | -0.879 |
q.C.W.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 69 | 38 | 310 | 310 | -115.51118 | 34.18 | 298.15 | 1.021 | 5.554 | -1.656 |
T.Met.V.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 3,995 | 1,056 | -97.44188 | 19.424 | 298.15 | 0.444 | 13.496 | -4.024 |
f.MeI.L.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 32 | 2,917 | 343 | -97.85904 | 34.553 | 298.15 | 0.487 | 13.347 | -3.979 |
MeC.MeC.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 3,682 | 538 | -86.29376 | 16.049 | 298.15 | 0.621 | 14.291 | -4.261 |
F.MeT.s.Y | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 69 | 37 | 2,478 | 1,020 | -112.28748 | 34.378 | 298.15 | 0.987 | 11.969 | -3.568 |
P.Mei.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 77 | 33 | 5,306 | 317 | -104.12909 | 21.621 | 298.15 | 0.537 | 15.534 | -4.632 |
V.Q.Y.MeT | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 3,063 | 1,101 | -112.501 | 26.724 | 298.15 | 0.976 | 12.51 | -3.73 |
S.MeW.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 84 | 44 | 4,629 | 1,655 | -129.12996 | 8.442 | 298.15 | 0.717 | 13.705 | -4.086 |
F.L.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 36 | 4,286 | 1,449 | -110.69127 | 26.255 | 298.15 | 0.45 | 11.932 | -3.558 |
A.Q.Y.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 40 | 2,190 | 1,406 | -118.39859 | 19.118 | 298.15 | 1.095 | 10.51 | -3.134 |
MeV.c.s.F | CC(C)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 61 | 31 | 1,561 | 379 | -95.66868 | 16.904 | 298.15 | 0.404 | 12.057 | -3.595 |
C.C.C.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 4 | 47 | 25 | 3,534 | 2,463 | -80.1156 | 1.112 | 298.15 | 0.907 | 14.162 | -4.222 |
P.Q.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 678 | 215 | -106.51995 | 66.369 | 298.15 | 0.513 | 8.159 | -2.432 |
L.G.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 56 | 26 | 1,132 | 148 | -81.9629 | 24.84 | 298.15 | 0.559 | 12.321 | -3.674 |
G.G.MeF.Meq | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 57 | 30 | 799 | 199 | -91.6819 | 23.965 | 298.15 | 0.405 | 10.332 | -3.08 |
Y.T.MeA.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 70 | 34 | 4,099 | 565 | -106.00129 | 19.927 | 298.15 | 0.534 | 14.673 | -4.375 |
W.S.C.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 57 | 32 | 418 | 413 | -97.97426 | 9.812 | 298.15 | 0.971 | 7.867 | -2.345 |
i.I.I.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 31 | 4,086 | 753 | -97.79335 | 36.679 | 298.15 | 0.554 | 13.446 | -4.009 |
N.A.T.n | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 1,059 | 419 | -90.5297 | 15.071 | 298.15 | 0.791 | 10.542 | -3.143 |
Mei.G.C.C | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 51 | 25 | 1,861 | 636 | -79.95698 | 5.643 | 298.15 | 0.654 | 12.266 | -3.657 |
p.F.Meq.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 73 | 36 | 3,566 | 915 | -109.686 | 34.928 | 298.15 | 0.786 | 11.784 | -3.513 |
C.Mes.MeV.C | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 55 | 27 | 2,496 | 888 | -87.18741 | 48.212 | 298.15 | 0.707 | 11.705 | -3.49 |
Q.l.S.Met | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 64 | 31 | 3,079 | 1,157 | -100.76747 | 37.445 | 298.15 | 0.919 | 11.422 | -3.406 |
T.W.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 3,024 | 1,446 | -110.57174 | 18.589 | 298.15 | 0.646 | 12.728 | -3.795 |
T.V.T.Mew | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 2,560 | 497 | -110.56877 | 21.108 | 298.15 | 0.397 | 12.333 | -3.677 |
A.a.G.a | C[C@@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](C)NC1=O | 4 | 37 | 19 | 27 | 1 | -60.81223 | 100 | 298.15 | 0 | 6.55 | -1.953 |
a.a.W.F | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O | 4 | 64 | 35 | 811 | 314 | -101.49303 | 22.408 | 298.15 | 0.608 | 10.749 | -3.205 |
c.c.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 56 | 28 | 4,753 | 1,545 | -91.25719 | 8.842 | 298.15 | 0.862 | 14.018 | -4.179 |
A.Y.W.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 42 | 1,404 | 668 | -120.45794 | 8.37 | 298.15 | 0.689 | 11.807 | -3.52 |
A.Y.F.Mev | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 36 | 2,200 | 391 | -107.32744 | 15.746 | 298.15 | 0.447 | 13.49 | -4.022 |
Y.Y.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 1,789 | 951 | -116.72747 | 10.594 | 298.15 | 0.742 | 11.881 | -3.542 |
MeI.N.Mef.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 73 | 36 | 2,811 | 344 | -109.67716 | 58.008 | 298.15 | 0.517 | 12.567 | -3.747 |
p.c.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 58 | 28 | 3,360 | 1,244 | -88.45722 | 5.955 | 298.15 | 0.816 | 12.91 | -3.849 |
Y.MeI.MeI.Q | CC[C@H](C)[C@H]1C(=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 | 4 | 82 | 39 | 5,245 | 1,336 | -121.09168 | 9.261 | 298.15 | 0.566 | 14.046 | -4.188 |
t.Q.MeG.P | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 1,068 | 325 | -89.36124 | 33.289 | 298.15 | 0.874 | 9.481 | -2.827 |
Mev.L.N.G | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 28 | 1,310 | 128 | -89.46864 | 39.408 | 298.15 | 0.266 | 12.042 | -3.59 |
i.A.P.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 60 | 29 | 1,431 | 87 | -91.62986 | 27.914 | 298.15 | 0.508 | 11.604 | -3.46 |
Mew.F.G.C | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 65 | 36 | 1,587 | 855 | -104.7358 | 4.317 | 298.15 | 0.78 | 12.415 | -3.702 |
W.MeW.P.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 45 | 2,505 | 1,763 | -130.55597 | 6.853 | 298.15 | 1.293 | 11.84 | -3.53 |
MeG.F.G.y | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O | 4 | 58 | 32 | 334 | 83 | -94.6564 | 20.461 | 298.15 | 0.472 | 9.8 | -2.922 |
N.A.Mef.Met | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 33 | 1,663 | 101 | -102.09218 | 82.702 | 298.15 | 0.303 | 10.73 | -3.199 |
C.Mef.T.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 67 | 33 | 2,775 | 230 | -102.00921 | 23.903 | 298.15 | 0.355 | 14.104 | -4.205 |
N.P.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 91 | 40 | -88.62903 | 53.55 | 298.15 | 0.222 | 4.167 | -1.243 |
A.V.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 31 | 1,441 | 167 | -94.6975 | 52.557 | 298.15 | 0.358 | 12.358 | -3.684 |
V.MeC.Mev.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 59 | 27 | 1,690 | 60 | -86.22302 | 46.983 | 298.15 | 0.315 | 12.561 | -3.745 |
Y.F.I.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 80 | 41 | 5,519 | 2,512 | -123.31861 | 8.717 | 298.15 | 0.774 | 14.195 | -4.232 |
A.C.P.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 428 | 202 | -75.79298 | 27.124 | 298.15 | 0.943 | 7.934 | -2.366 |
F.Q.A.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 31 | 504 | 260 | -95.7534 | 42.626 | 298.15 | 0.354 | 6.726 | -2.006 |
Meq.G.A.MeT | C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 54 | 27 | 1,542 | 121 | -87.19888 | 60.229 | 298.15 | 0.486 | 11.051 | -3.295 |
S.MeC.W.Mey | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 40 | 3,504 | 1,726 | -119.20882 | 13.411 | 298.15 | 1.078 | 13.339 | -3.977 |
W.I.N.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 77 | 40 | 1,383 | 754 | -121.76227 | 60.622 | 298.15 | 0.515 | 9.268 | -2.763 |
A.W.MeL.MeL | 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](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 37 | 6,087 | 1,220 | -111.93452 | 12.996 | 298.15 | 0.596 | 14.973 | -4.464 |
MeF.c.P.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 59 | 31 | 1,725 | 721 | -93.84424 | 9.925 | 298.15 | 1.067 | 11.727 | -3.496 |
I.Q.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 2,598 | 940 | -105.26713 | 23.067 | 298.15 | 0.689 | 12.04 | -3.59 |
MeV.y.Men.N | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 71 | 37 | 3,573 | 961 | -114.93098 | 8.955 | 298.15 | 0.457 | 13.389 | -3.992 |
Y.MeT.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,937 | 490 | -108.22626 | 17.193 | 298.15 | 0.402 | 12.01 | -3.581 |
S.G.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 46 | 25 | 238 | 138 | -81.76265 | 27.279 | 298.15 | 0.279 | 5.698 | -1.699 |
I.F.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,597 | 477 | -97.74911 | 21.171 | 298.15 | 0.897 | 10.663 | -3.179 |
l.V.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 29 | 3,235 | 564 | -92.55765 | 17.045 | 298.15 | 0.708 | 13.799 | -4.114 |
A.V.T.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 801 | 74 | -82.86652 | 33.375 | 298.15 | 0.614 | 11.962 | -3.566 |
MeS.L.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 3,991 | 1,390 | -93.44693 | 8.284 | 298.15 | 0.603 | 14.436 | -4.304 |
Q.C.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 33 | 685 | 208 | -101.27364 | 48.897 | 298.15 | 0.236 | 7.837 | -2.337 |
MeC.Mec.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 29 | 4,475 | 958 | -91.62032 | 9.45 | 298.15 | 0.736 | 13.682 | -4.079 |
N.N.T.MeV | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 61 | 31 | 1,524 | 289 | -100.02872 | 18.482 | 298.15 | 0.705 | 11.942 | -3.56 |
Y.y.S.Meq | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 4 | 73 | 40 | 2,012 | 1,103 | -121.96504 | 30.843 | 298.15 | 0.979 | 9.984 | -2.977 |
F.L.G.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 62 | 30 | 1,446 | 241 | -91.5301 | 18.39 | 298.15 | 0.421 | 12.544 | -3.74 |
W.A.S.N | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 791 | 529 | -100.32714 | 15.687 | 298.15 | 1.135 | 9.666 | -2.882 |
Y.Men.Mew.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 4 | 86 | 48 | 3,324 | 1,323 | -140.52902 | 8.666 | 298.15 | 0.897 | 13.241 | -3.948 |
Y.MeL.i.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 76 | 36 | 5,673 | 1,823 | -112.33659 | 18.947 | 298.15 | 0.572 | 14.725 | -4.39 |
i.C.i.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 2,438 | 650 | -83.05396 | 11.291 | 298.15 | 0.815 | 12.914 | -3.85 |
MeF.F.C.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 74 | 40 | 2,338 | 557 | -115.04988 | 19.973 | 298.15 | 0.861 | 12.225 | -3.645 |
f.V.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 37 | 2,216 | 524 | -109.58887 | 24.555 | 298.15 | 0.568 | 12.82 | -3.822 |
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