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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeY.MeQ.T.Q.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 1,196 | 471 | -135.00037 | 54.72 | 298.15 | 0.467 | 9.988 | -2.978 |
T.P.Meq.T.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 76 | 39 | 1,104 | 526 | -125.43246 | 52.045 | 298.15 | 0.428 | 8.683 | -2.589 |
Q.Y.F.F.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 49 | 690 | 371 | -145.6172 | 28.455 | 298.15 | 0.627 | 8.729 | -2.603 |
Met.W.Mes.P.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 83 | 43 | 1,982 | 738 | -132.80304 | 42.961 | 298.15 | 0.331 | 10.635 | -3.171 |
MeG.MeA.F.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)CN(C)C1=O | 5 | 73 | 36 | 2,510 | 578 | -111.59806 | 58.567 | 298.15 | 0.306 | 12.229 | -3.646 |
y.W.l.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 104 | 54 | 5,784 | 4,040 | -159.54492 | 30.896 | 298.15 | 0.675 | 13.593 | -4.053 |
V.MeY.V.Met.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 84 | 41 | 5,637 | 1,706 | -128.42419 | 23.695 | 298.15 | 0.585 | 13.014 | -3.88 |
T.N.V.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 38 | 1,974 | 484 | -122.37389 | 67.888 | 298.15 | 0.463 | 11.069 | -3.3 |
Mef.C.Mef.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 86 | 43 | 5,792 | 1,792 | -128.83593 | 22.731 | 298.15 | 0.79 | 14.645 | -4.366 |
MeF.i.MeC.C.s | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 5 | 78 | 39 | 3,107 | 1,354 | -121.2574 | 20.169 | 298.15 | 0.59 | 12.274 | -3.66 |
MeY.V.MeV.MeQ.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 90 | 44 | 3,786 | 1,143 | -138.00054 | 37.853 | 298.15 | 0.279 | 13.22 | -3.941 |
I.MeS.MeF.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 76 | 37 | 3,934 | 223 | -114.76704 | 26.204 | 298.15 | 0.24 | 14.544 | -4.336 |
Mev.a.V.A.Mev | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 74 | 33 | 1,709 | 38 | -105.31834 | 67.645 | 298.15 | 0.194 | 13.83 | -4.123 |
F.N.N.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 74 | 39 | 1,099 | 643 | -120.52452 | 25.815 | 298.15 | 0.503 | 10.117 | -3.016 |
T.C.V.C.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 74 | 35 | 3,162 | 1,175 | -112.70576 | 20.51 | 298.15 | 0.539 | 12.825 | -3.824 |
MeS.f.MeA.Met.n | C[C@H](O)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 78 | 40 | 2,548 | 620 | -125.32748 | 48.849 | 298.15 | 0.571 | 12.771 | -3.808 |
G.Y.A.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 81 | 43 | 2,359 | 1,524 | -127.9094 | 17.59 | 298.15 | 0.571 | 11.594 | -3.457 |
I.S.Mey.A.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 2,386 | 946 | -118.92553 | 8.589 | 298.15 | 0.827 | 13.269 | -3.956 |
G.n.A.Y.MeW | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 44 | 1,245 | 563 | -131.23567 | 38.366 | 298.15 | 0.742 | 9.321 | -2.779 |
t.MeY.MeS.G.T | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 73 | 38 | 3,224 | 1,330 | -120.63677 | 9.033 | 298.15 | 0.743 | 12.892 | -3.844 |
L.Q.G.C.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 33 | 2,597 | 1,867 | -105.63217 | 4.638 | 298.15 | 0.925 | 12.4 | -3.697 |
P.V.A.G.T | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 61 | 30 | 312 | 28 | -95.70625 | 84.387 | 298.15 | 0.255 | 8.985 | -2.679 |
G.I.F.F.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 1,520 | 693 | -128.91979 | 42.092 | 298.15 | 0.573 | 10.461 | -3.119 |
F.W.A.MeY.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 102 | 57 | 2,593 | 1,614 | -162.26284 | 17.291 | 298.15 | 0.69 | 11.927 | -3.556 |
Y.MeF.T.a.MeF | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 91 | 48 | 4,105 | 1,248 | -142.28949 | 16.463 | 298.15 | 0.61 | 13.428 | -4.004 |
F.L.MeN.A.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 77 | 39 | 1,379 | 433 | -121.26365 | 32.827 | 298.15 | 0.315 | 11.897 | -3.547 |
C.T.S.F.Q | C[C@@H](O)[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 | 73 | 39 | 994 | 588 | -122.24283 | 16.788 | 298.15 | 0.793 | 9.762 | -2.911 |
G.N.w.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 78 | 41 | 1,437 | 754 | -123.93393 | 18.551 | 298.15 | 0.952 | 10.9 | -3.25 |
W.MeC.P.N.f | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 5 | 86 | 47 | 687 | 350 | -138.90218 | 24.296 | 298.15 | 0.808 | 9.076 | -2.706 |
I.L.I.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 42 | 5,937 | 2,720 | -128.69001 | 47.352 | 298.15 | 0.371 | 13.888 | -4.141 |
L.G.Mev.Mey.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 80 | 39 | 2,952 | 967 | -122.00587 | 13.521 | 298.15 | 0.573 | 13.664 | -4.074 |
S.W.A.G.c | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 63 | 35 | 600 | 424 | -106.75293 | 19.549 | 298.15 | 0.683 | 7.713 | -2.3 |
I.I.MeI.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 43 | 6,707 | 1,734 | -131.10528 | 27.631 | 298.15 | 0.654 | 14.728 | -4.391 |
W.C.G.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 37 | 148 | 146 | -112.35378 | 24.769 | 298.15 | 0.927 | 5.88 | -1.753 |
I.A.Q.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](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 94 | 50 | 1,077 | 464 | -147.57355 | 48.458 | 298.15 | 0.563 | 9.87 | -2.943 |
a.F.Q.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 41 | 2,656 | 978 | -126.7007 | 68.378 | 298.15 | 0.25 | 11.66 | -3.476 |
F.V.A.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 84 | 39 | 7,728 | 2,658 | -120.20113 | 13.688 | 298.15 | 0.641 | 15.072 | -4.494 |
A.S.G.V.MeQ | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 64 | 32 | 748 | 145 | -103.20936 | 86.987 | 298.15 | 0.208 | 8.351 | -2.49 |
A.MeV.I.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 38 | 3,158 | 1,057 | -117.9309 | 37.013 | 298.15 | 0.437 | 12.918 | -3.851 |
A.P.I.Met.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 80 | 39 | 4,046 | 762 | -120.09093 | 30.866 | 298.15 | 0.565 | 13.767 | -4.105 |
I.C.F.G.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 35 | 2,697 | 808 | -107.61306 | 13.563 | 298.15 | 0.506 | 12.054 | -3.594 |
W.T.G.s.f | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 76 | 42 | 537 | 258 | -125.63119 | 28.93 | 298.15 | 0.806 | 8.722 | -2.6 |
a.MeW.W.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 97 | 51 | 3,060 | 1,313 | -150.74031 | 46.223 | 298.15 | 0.492 | 12.117 | -3.613 |
Y.T.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 41 | 1,258 | 686 | -125.13279 | 18.368 | 298.15 | 0.735 | 11.448 | -3.413 |
MeI.S.P.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 86 | 40 | 4,665 | 1,596 | -127.52247 | 45.469 | 298.15 | 0.581 | 12.965 | -3.866 |
N.T.Q.F.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 82 | 43 | 1,578 | 587 | -134.99796 | 36.203 | 298.15 | 0.373 | 11.084 | -3.305 |
W.Mev.C.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 96 | 48 | 4,090 | 1,536 | -142.9095 | 62.77 | 298.15 | 0.377 | 12.302 | -3.668 |
I.N.MeA.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 37 | 2,069 | 868 | -118.38514 | 27.564 | 298.15 | 0.456 | 11.416 | -3.404 |
Q.T.A.Y.MeF | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 1,442 | 524 | -137.06747 | 16.188 | 298.15 | 0.388 | 12.562 | -3.745 |
t.t.C.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 68 | 33 | 2,850 | 1,086 | -107.19421 | 41.48 | 298.15 | 0.665 | 11.822 | -3.525 |
I.C.I.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 38 | 10,602 | 5,704 | -121.22132 | 27.746 | 298.15 | 0.721 | 14.954 | -4.458 |
MeG.I.Y.G.G | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 64 | 33 | 2,944 | 1,027 | -102.1052 | 17.86 | 298.15 | 0.702 | 13.086 | -3.902 |
V.G.P.A.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 71 | 37 | 1,443 | 621 | -111.1019 | 25.497 | 298.15 | 0.587 | 10.991 | -3.277 |
a.I.A.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 61 | 30 | 2,256 | 1,094 | -96.78932 | 23.269 | 298.15 | 0.64 | 11.515 | -3.433 |
W.S.P.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 42 | 990 | 982 | -128.07221 | 17.495 | 298.15 | 1.524 | 8.573 | -2.556 |
V.S.I.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 40 | 3,997 | 1,841 | -124.26454 | 45.49 | 298.15 | 0.298 | 13.552 | -4.041 |
N.N.MeY.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 947 | 359 | -131.0197 | 16.621 | 298.15 | 0.269 | 11.014 | -3.284 |
Men.c.F.Mew.A | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 85 | 46 | 2,183 | 832 | -136.74379 | 21.134 | 298.15 | 0.562 | 12.888 | -3.843 |
S.N.V.MeT.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 72 | 36 | 622 | 175 | -115.76286 | 41.922 | 298.15 | 0.358 | 10.255 | -3.058 |
s.y.Y.C.S | O=C1N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 5 | 75 | 42 | 1,087 | 876 | -129.28428 | 12.71 | 298.15 | 0.934 | 9.409 | -2.805 |
Mel.Met.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 42 | 6,314 | 1,430 | -131.50851 | 10.09 | 298.15 | 0.395 | 15.645 | -4.664 |
T.Mel.MeY.A.t | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 84 | 41 | 5,544 | 1,903 | -129.24374 | 10.831 | 298.15 | 0.426 | 14.333 | -4.273 |
G.L.F.y.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 49 | 2,477 | 1,633 | -142.79999 | 15.05 | 298.15 | 0.498 | 11.278 | -3.362 |
C.S.MeS.P.Mec | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1CS | 5 | 64 | 33 | 1,960 | 903 | -106.251 | 17.349 | 298.15 | 0.864 | 10.504 | -3.132 |
F.N.MeA.n.F | C[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 44 | 1,836 | 635 | -132.24906 | 17.662 | 298.15 | 0.592 | 11.97 | -3.569 |
G.T.W.A.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 37 | 521 | 207 | -113.91204 | 57.298 | 298.15 | 0.473 | 9.002 | -2.684 |
Y.C.P.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 1,268 | 1,022 | -130.14719 | 11.088 | 298.15 | 1 | 10.919 | -3.256 |
I.C.T.p.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 1,673 | 736 | -120.17553 | 49.815 | 298.15 | 0.622 | 10.469 | -3.121 |
I.F.MeS.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 47 | 1,790 | 644 | -139.55353 | 22.833 | 298.15 | 0.476 | 11.852 | -3.534 |
L.I.G.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 80 | 40 | 3,536 | 2,207 | -122.50492 | 26.338 | 298.15 | 0.922 | 12.857 | -3.833 |
G.N.I.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 803 | 401 | -108.88148 | 11.919 | 298.15 | 0.552 | 10.44 | -3.113 |
C.Mev.A.C.y | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 72 | 37 | 4,526 | 2,043 | -114.93784 | 0.484 | 298.15 | 0.674 | 14.227 | -4.242 |
W.I.c.Q.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](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 95 | 51 | 859 | 446 | -150.82191 | 33.306 | 298.15 | 0.81 | 9.263 | -2.762 |
Q.V.G.I.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 34 | 1,601 | 759 | -109.53822 | 63.988 | 298.15 | 0.294 | 10.601 | -3.161 |
F.n.N.t.G | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 69 | 38 | 212 | 83 | -118.2645 | 61.459 | 298.15 | 0.582 | 6.477 | -1.931 |
S.W.MeW.MeG.l | CC(C)C[C@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 91 | 48 | 2,036 | 922 | -141.97358 | 26.143 | 298.15 | 0.553 | 12.235 | -3.648 |
Men.P.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 44 | 693 | 142 | -136.26236 | 47.105 | 298.15 | 0.211 | 10.012 | -2.985 |
Y.I.C.Q.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](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 3,063 | 1,229 | -134.0203 | 39.919 | 298.15 | 0.455 | 11.156 | -3.326 |
W.S.N.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 869 | 337 | -135.50256 | 18.13 | 298.15 | 0.718 | 10.161 | -3.029 |
L.I.V.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 89 | 42 | 4,635 | 2,161 | -129.60391 | 36.227 | 298.15 | 0.532 | 13.623 | -4.062 |
A.C.Mei.I.MeN | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 79 | 37 | 5,485 | 1,413 | -118.22248 | 23.319 | 298.15 | 0.689 | 13.98 | -4.168 |
F.V.N.Met.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 46 | 4,058 | 987 | -139.31816 | 22.756 | 298.15 | 0.663 | 13.261 | -3.954 |
F.I.I.Y.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 46 | 4,430 | 2,150 | -140.06213 | 29.754 | 298.15 | 0.57 | 13.681 | -4.079 |
S.MeQ.Men.S.S | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 70 | 37 | 999 | 455 | -120.99444 | 21.871 | 298.15 | 0.425 | 8.812 | -2.627 |
F.A.A.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 3,026 | 1,473 | -126.99972 | 22.285 | 298.15 | 0.619 | 12.659 | -3.774 |
i.S.I.Y.Mew | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 97 | 49 | 4,769 | 2,330 | -147.80743 | 26.591 | 298.15 | 0.594 | 13.273 | -3.957 |
L.Mey.F.f.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 104 | 55 | 4,941 | 2,921 | -160.35728 | 6.369 | 298.15 | 0.558 | 14.023 | -4.181 |
F.Mec.N.p.S | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 5 | 73 | 39 | 2,340 | 1,365 | -120.33292 | 14.039 | 298.15 | 1.23 | 11.219 | -3.345 |
c.P.A.Mey.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 73 | 38 | 2,432 | 957 | -116.01022 | 8.998 | 298.15 | 0.678 | 12.398 | -3.697 |
A.T.I.p.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 77 | 37 | 1,753 | 92 | -118.04188 | 25.324 | 298.15 | 0.383 | 12.302 | -3.668 |
S.T.MeQ.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 69 | 36 | 578 | 273 | -116.93546 | 30.239 | 298.15 | 0.416 | 8.133 | -2.425 |
G.F.Mef.N.N | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 5 | 78 | 43 | 993 | 434 | -129.0817 | 26.085 | 298.15 | 0.752 | 9.76 | -2.91 |
I.MeQ.F.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 92 | 44 | 5,717 | 1,604 | -137.09608 | 45.768 | 298.15 | 0.584 | 12.89 | -3.843 |
S.Q.V.G.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 62 | 32 | 1,179 | 742 | -103.28372 | 18.29 | 298.15 | 0.745 | 10.234 | -3.051 |
Mec.N.F.F.Mec | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 5 | 82 | 44 | 3,396 | 1,373 | -132.24185 | 8.089 | 298.15 | 0.799 | 13.522 | -4.032 |
V.L.MeL.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 39 | 6,863 | 1,880 | -123.29981 | 26.035 | 298.15 | 0.501 | 14.963 | -4.461 |
MeA.L.Mew.W.Mew | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 110 | 58 | 5,443 | 2,767 | -166.87373 | 24.816 | 298.15 | 0.532 | 14.053 | -4.19 |
Q.Q.L.N.y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 46 | 1,948 | 926 | -143.77189 | 14.77 | 298.15 | 0.863 | 11.929 | -3.557 |
Y.Q.Mec.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 1,174 | 485 | -129.85267 | 42.336 | 298.15 | 0.285 | 9.781 | -2.916 |
I.A.L.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 83 | 41 | 2,503 | 1,110 | -127.60741 | 52.236 | 298.15 | 0.413 | 12.368 | -3.687 |
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