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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.Y.MeV.Y.S.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 112 | 60 | 3,184 | 1,247 | -177.25672 | 17.493 | 298.15 | 0.7 | 13.176 | -3.928 |
MeG.Met.N.Y.c.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N1C | 6 | 93 | 50 | 2,479 | 1,260 | -153.14484 | 18.036 | 298.15 | 0.493 | 11.283 | -3.364 |
I.P.T.MeY.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 93 | 47 | 3,443 | 1,684 | -147.48164 | 20.442 | 298.15 | 0.567 | 11.93 | -3.557 |
T.V.Y.I.Mec.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 6 | 91 | 45 | 3,149 | 913 | -141.26361 | 32.464 | 298.15 | 0.556 | 12.649 | -3.771 |
V.y.Q.MeL.y.P | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 111 | 56 | 3,831 | 1,684 | -171.07287 | 40.277 | 298.15 | 0.648 | 12.523 | -3.734 |
V.A.Q.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 92 | 43 | 3,290 | 702 | -138.21588 | 73.759 | 298.15 | 0.17 | 14.429 | -4.302 |
Q.V.Mey.Men.Mes.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 95 | 49 | 3,766 | 961 | -154.16554 | 18.458 | 298.15 | 0.424 | 13.517 | -4.03 |
F.N.S.V.A.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 82 | 43 | 1,048 | 398 | -134.99767 | 28.31 | 298.15 | 0.396 | 10.064 | -3.001 |
MeF.t.G.Mev.t.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 96 | 46 | 3,913 | 954 | -144.33626 | 39.823 | 298.15 | 0.584 | 12.657 | -3.774 |
V.P.G.S.Q.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 79 | 40 | 597 | 167 | -128.60749 | 48.106 | 298.15 | 0.617 | 9.471 | -2.824 |
n.A.F.Q.MeF.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 50 | 680 | 76 | -151.42949 | 62.383 | 298.15 | 0.511 | 10.643 | -3.173 |
q.W.Mes.Y.W.MeC | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 6 | 114 | 63 | 1,514 | 630 | -186.6925 | 22.366 | 298.15 | 0.53 | 10.376 | -3.094 |
F.Y.Y.Q.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 112 | 59 | 2,546 | 971 | -177.54723 | 10.634 | 298.15 | 0.72 | 13.256 | -3.952 |
V.l.MeA.V.V.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 102 | 44 | 5,816 | 1,474 | -140.32081 | 27.943 | 298.15 | 0.309 | 14.527 | -4.331 |
N.T.A.P.Y.Y | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 51 | 1,763 | 1,044 | -156.13296 | 15.268 | 298.15 | 0.697 | 11.005 | -3.281 |
MeY.MeS.MeS.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 103 | 53 | 4,574 | 1,780 | -165.09728 | 13.772 | 298.15 | 0.652 | 12.731 | -3.796 |
w.W.G.l.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 55 | 3,770 | 1,435 | -163.41772 | 61.558 | 298.15 | 0.15 | 14.575 | -4.346 |
L.G.G.V.W.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC1=O | 6 | 87 | 44 | 1,512 | 284 | -133.43839 | 58.69 | 298.15 | 0.329 | 10.888 | -3.246 |
MeI.S.MeA.S.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 95 | 43 | 5,904 | 1,610 | -138.93746 | 28.144 | 298.15 | 0.687 | 13.193 | -3.933 |
A.F.f.C.Q.l | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 97 | 50 | 2,511 | 806 | -151.34463 | 43.485 | 298.15 | 0.743 | 11.262 | -3.358 |
S.L.V.T.P.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 88 | 42 | 1,905 | 704 | -133.7691 | 45.587 | 298.15 | 0.393 | 11.526 | -3.436 |
G.F.Y.P.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 91 | 47 | 1,698 | 703 | -141.49594 | 20.476 | 298.15 | 0.618 | 12.338 | -3.679 |
A.V.G.A.F.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CNC1=O | 6 | 83 | 43 | 1,442 | 335 | -128.92754 | 17.573 | 298.15 | 0.329 | 12.96 | -3.864 |
S.p.P.L.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 42 | 5,468 | 3,848 | -133.7611 | 22.927 | 298.15 | 0.851 | 12.78 | -3.81 |
I.T.MeS.F.S.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 97 | 47 | 4,892 | 2,210 | -148.3989 | 15.982 | 298.15 | 0.818 | 12.752 | -3.802 |
S.A.L.G.I.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 77 | 37 | 2,404 | 1,151 | -119.12313 | 16.251 | 298.15 | 0.685 | 12.295 | -3.666 |
F.T.T.Q.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 51 | 1,028 | 342 | -160.66673 | 22.024 | 298.15 | 0.499 | 10.422 | -3.107 |
G.N.Q.T.L.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 85 | 44 | 1,313 | 402 | -141.71106 | 27.482 | 298.15 | 0.309 | 10.147 | -3.025 |
Mev.W.Mev.l.Mev.MeN | CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 117 | 55 | 6,987 | 1,208 | -169.43917 | 91.995 | 298.15 | 0.069 | 15.87 | -4.732 |
V.Y.S.F.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 95 | 49 | 1,773 | 712 | -150.63255 | 26.387 | 298.15 | 0.383 | 12.58 | -3.751 |
p.S.W.Mef.p.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 6 | 110 | 60 | 1,734 | 1,097 | -174.01153 | 33.571 | 298.15 | 0.951 | 10.221 | -3.047 |
s.Q.S.N.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 51 | 1,114 | 445 | -158.73978 | 7.691 | 298.15 | 0.586 | 11.423 | -3.406 |
Y.MeL.MeG.A.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 51 | 7,521 | 2,291 | -156.08244 | 20.208 | 298.15 | 0.881 | 15.73 | -4.69 |
P.L.T.A.P.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 41 | 2,143 | 607 | -129.70049 | 38.736 | 298.15 | 0.438 | 12.289 | -3.664 |
A.Q.l.W.MeT.A | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 49 | 2,370 | 1,185 | -151.34963 | 46.247 | 298.15 | 0.367 | 11.734 | -3.499 |
Q.G.G.Met.P.Y | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N1C | 6 | 83 | 44 | 1,970 | 1,207 | -137.16339 | 19.214 | 298.15 | 0.702 | 11.012 | -3.283 |
L.W.MeQ.Q.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 110 | 55 | 3,641 | 1,191 | -170.506 | 64.172 | 298.15 | 0.305 | 12.586 | -3.752 |
F.N.C.T.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 51 | 854 | 348 | -155.57075 | 16.373 | 298.15 | 0.741 | 10.651 | -3.176 |
MeY.l.MeV.L.t.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 106 | 50 | 3,920 | 1,315 | -157.09895 | 40.976 | 298.15 | 0.368 | 13.592 | -4.053 |
s.MeV.Q.G.T.MeA | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CO)C(=O)N1C | 6 | 81 | 40 | 1,379 | 326 | -129.60923 | 43.44 | 298.15 | 0.541 | 11.381 | -3.393 |
L.MeN.c.F.MeL.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 6 | 111 | 52 | 6,504 | 2,133 | -161.78178 | 21.427 | 298.15 | 0.455 | 14.733 | -4.393 |
Q.Y.N.I.L.C | CC[C@H](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)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 51 | 1,398 | 592 | -159.69252 | 30.32 | 298.15 | 0.315 | 10.703 | -3.191 |
Y.V.q.N.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 95 | 49 | 1,821 | 758 | -153.35955 | 25.635 | 298.15 | 0.702 | 12.001 | -3.578 |
n.Mev.Met.C.C.Mev | CC(C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 91 | 44 | 3,667 | 934 | -141.53303 | 29.563 | 298.15 | 0.495 | 13.283 | -3.96 |
N.Q.N.L.N.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 85 | 45 | 452 | 197 | -144.13408 | 18.662 | 298.15 | 0.578 | 9.636 | -2.873 |
Y.L.q.S.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 104 | 53 | 2,609 | 1,274 | -162.56925 | 33.783 | 298.15 | 0.437 | 12.439 | -3.709 |
W.P.N.MeI.V.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 104 | 52 | 3,062 | 657 | -157.92376 | 42.656 | 298.15 | 0.472 | 12.591 | -3.754 |
Meq.F.I.A.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 100 | 50 | 1,742 | 264 | -154.52631 | 20.601 | 298.15 | 0.432 | 13.214 | -3.94 |
F.C.A.C.Y.T | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 87 | 47 | 1,293 | 830 | -143.56285 | 14.687 | 298.15 | 0.643 | 10.898 | -3.249 |
Mef.Q.MeV.MeF.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 115 | 56 | 5,713 | 1,015 | -169.23835 | 35.344 | 298.15 | 0.542 | 12.926 | -3.854 |
V.S.N.I.MeY.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 103 | 50 | 6,826 | 2,982 | -157.17407 | 19.069 | 298.15 | 0.711 | 14.545 | -4.337 |
G.A.L.G.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O | 6 | 86 | 43 | 1,620 | 278 | -131.27918 | 60.607 | 298.15 | 0.301 | 11.812 | -3.522 |
s.F.Q.S.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 49 | 1,166 | 288 | -154.16777 | 16.361 | 298.15 | 0.685 | 11.629 | -3.467 |
MeC.N.W.A.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 56 | 1,453 | 655 | -166.82605 | 47.722 | 298.15 | 0.29 | 11.091 | -3.307 |
T.N.S.Y.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 98 | 55 | 565 | 293 | -168.20748 | 21.66 | 298.15 | 0.746 | 9.096 | -2.712 |
N.G.A.A.N.Mef | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 78 | 42 | 475 | 111 | -130.20039 | 34.507 | 298.15 | 0.335 | 10.756 | -3.207 |
L.MeW.MeI.T.V.F | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 118 | 57 | 9,064 | 2,159 | -172.40361 | 36.524 | 298.15 | 0.652 | 15.177 | -4.525 |
A.C.P.N.A.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 76 | 40 | 1,601 | 756 | -127.04559 | 41.864 | 298.15 | 0.836 | 8.897 | -2.653 |
F.V.T.S.MeS.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 85 | 43 | 3,037 | 908 | -135.7317 | 38.206 | 298.15 | 0.504 | 11.642 | -3.471 |
S.G.V.V.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 44 | 4,120 | 1,801 | -138.01448 | 27.357 | 298.15 | 0.559 | 12.249 | -3.652 |
W.L.Y.V.MeS.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 54 | 6,194 | 3,385 | -163.89139 | 13.694 | 298.15 | 0.917 | 13.824 | -4.122 |
G.N.V.G.Met.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 6 | 78 | 40 | 698 | 136 | -128.8749 | 47.808 | 298.15 | 0.272 | 10.302 | -3.071 |
A.Men.Q.Men.V.p | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O | 6 | 91 | 46 | 1,876 | 227 | -146.13399 | 32.575 | 298.15 | 0.8 | 12.906 | -3.848 |
Y.I.N.A.T.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 47 | 2,542 | 908 | -148.57401 | 32.284 | 298.15 | 0.645 | 11.729 | -3.497 |
Meq.c.W.V.A.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 6 | 88 | 46 | 2,429 | 480 | -141.02475 | 8.195 | 298.15 | 0.546 | 13.486 | -4.021 |
N.L.MeN.F.MeN.w | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 111 | 59 | 2,131 | 529 | -178.32325 | 32.454 | 298.15 | 0.658 | 12.93 | -3.855 |
A.T.N.Q.N.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 46 | 548 | 162 | -148.20675 | 21.476 | 298.15 | 0.312 | 8.467 | -2.524 |
W.L.S.V.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 105 | 50 | 4,754 | 1,868 | -154.34731 | 87.367 | 298.15 | 0.079 | 14.661 | -4.371 |
Meq.S.G.P.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 81 | 40 | 2,471 | 717 | -127.69529 | 39.41 | 298.15 | 0.478 | 11.829 | -3.527 |
F.W.Q.F.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 124 | 67 | 3,777 | 1,044 | -193.3595 | 11.847 | 298.15 | 0.863 | 14.244 | -4.247 |
S.Y.F.L.A.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 95 | 50 | 1,555 | 454 | -153.06516 | 19.667 | 298.15 | 0.535 | 12.393 | -3.695 |
MeF.MeY.L.C.MeY.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 125 | 66 | 6,712 | 3,251 | -193.67661 | 19.946 | 298.15 | 0.658 | 14.152 | -4.219 |
p.G.N.p.Mec.F | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 6 | 83 | 44 | 1,460 | 769 | -134.42829 | 4.155 | 298.15 | 0.858 | 11.378 | -3.392 |
T.S.Mec.G.S.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 6 | 71 | 37 | 1,294 | 775 | -120.99586 | 18.317 | 298.15 | 0.509 | 10.819 | -3.226 |
I.P.N.L.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 96 | 45 | 4,598 | 1,533 | -143.53626 | 71.706 | 298.15 | 0.244 | 13.508 | -4.027 |
V.P.MeF.A.MeF.W | CC(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](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 110 | 57 | 4,005 | 1,323 | -166.38383 | 38.203 | 298.15 | 0.346 | 13.336 | -3.976 |
F.w.p.C.Mef.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 108 | 57 | 5,791 | 3,350 | -166.46075 | 24.368 | 298.15 | 0.693 | 12.452 | -3.712 |
C.N.Mev.A.A.c | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 75 | 38 | 1,498 | 489 | -121.64079 | 19.365 | 298.15 | 0.328 | 11.029 | -3.288 |
MeW.MeA.S.MeS.S.MeS | C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 90 | 47 | 2,654 | 736 | -147.51919 | 22.067 | 298.15 | 0.492 | 12.605 | -3.758 |
V.G.G.G.P.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)CNC1=O | 6 | 65 | 33 | 633 | 197 | -105.36999 | 12.898 | 298.15 | 0.473 | 10.411 | -3.104 |
Q.I.F.G.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 46 | 901 | 217 | -142.86566 | 31.634 | 298.15 | 0.431 | 11.577 | -3.452 |
q.L.L.I.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 107 | 48 | 3,862 | 1,206 | -154.05384 | 73.067 | 298.15 | 0.2 | 14.572 | -4.345 |
Q.F.F.F.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 113 | 59 | 4,228 | 1,775 | -175.80909 | 18.354 | 298.15 | 0.729 | 13.234 | -3.946 |
L.Y.A.V.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](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 53 | 3,537 | 850 | -160.65151 | 19.834 | 298.15 | 0.628 | 13.599 | -4.054 |
C.F.Q.MeI.F.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 110 | 57 | 4,453 | 1,613 | -169.38971 | 26.531 | 298.15 | 0.792 | 13.017 | -3.881 |
F.i.c.MeC.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 103 | 51 | 4,992 | 1,909 | -154.42436 | 15.172 | 298.15 | 0.589 | 13.564 | -4.044 |
S.N.V.P.L.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 47 | 1,353 | 440 | -145.7591 | 66.046 | 298.15 | 0.298 | 10.692 | -3.188 |
Q.I.I.S.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 109 | 52 | 4,284 | 871 | -163.50725 | 74.09 | 298.15 | 0.285 | 13.495 | -4.024 |
I.G.Y.G.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 89 | 47 | 2,405 | 1,198 | -142.39853 | 26.755 | 298.15 | 0.507 | 10.848 | -3.234 |
L.Y.N.Mes.Y.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 54 | 1,997 | 1,018 | -167.53964 | 44.315 | 298.15 | 0.492 | 11.692 | -3.486 |
MeS.N.Mew.T.P.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 100 | 53 | 1,108 | 400 | -164.06404 | 43.242 | 298.15 | 0.506 | 10.11 | -3.014 |
V.A.L.Mel.V.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 97 | 44 | 3,164 | 520 | -140.48257 | 57.73 | 298.15 | 0.182 | 14.137 | -4.215 |
Mew.Mec.Mew.Meq.f.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 122 | 65 | 3,458 | 567 | -192.10042 | 52.832 | 298.15 | 0.354 | 12.268 | -3.658 |
l.Y.P.S.P.p | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 47 | 2,977 | 1,507 | -144.49317 | 8.511 | 298.15 | 1.015 | 12.861 | -3.835 |
A.G.C.C.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 53 | 29 | 215 | 116 | -92.96827 | 18.61 | 298.15 | 0.544 | 7.346 | -2.19 |
I.MeG.Mei.C.P.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N1C | 6 | 90 | 42 | 4,943 | 1,033 | -133.94919 | 25.383 | 298.15 | 0.64 | 13.416 | -4 |
C.V.MeI.G.G.F | CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 83 | 41 | 3,195 | 890 | -126.77742 | 16.308 | 298.15 | 0.681 | 13.834 | -4.125 |
A.N.A.Q.G.P | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 72 | 38 | 128 | 86 | -120.63541 | 39.206 | 298.15 | 0.158 | 6.753 | -2.013 |
MeF.I.C.MeQ.MeQ.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 6 | 103 | 51 | 2,410 | 765 | -158.77474 | 76.889 | 298.15 | 0.179 | 12.545 | -3.74 |
T.C.G.Men.s.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 74 | 39 | 871 | 271 | -127.4257 | 22.967 | 298.15 | 0.595 | 10.16 | -3.029 |
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