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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.Y.G.MeI.G.p | CC[C@H](C)[C@H]1C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 6 | 82 | 42 | 1,655 | 786 | -130.66496 | 46.825 | 298.15 | 0.472 | 9.317 | -2.778 |
S.T.N.C.N.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 75 | 41 | 393 | 244 | -133.09844 | 28.215 | 298.15 | 0.746 | 7.198 | -2.146 |
A.L.Y.A.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 48 | 2,416 | 1,336 | -147.47891 | 22.597 | 298.15 | 0.449 | 12.622 | -3.763 |
I.L.S.G.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 96 | 48 | 2,611 | 841 | -145.65709 | 31.859 | 298.15 | 0.307 | 12.122 | -3.614 |
C.I.P.G.P.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 89 | 46 | 1,581 | 1,097 | -138.84361 | 17.043 | 298.15 | 0.964 | 11.108 | -3.312 |
C.W.C.y.F.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 6 | 98 | 55 | 1,059 | 855 | -163.02731 | 11.482 | 298.15 | 0.884 | 10.013 | -2.985 |
C.F.G.MeS.P.S | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 6 | 77 | 41 | 467 | 242 | -127.56579 | 28.276 | 298.15 | 0.488 | 7.703 | -2.297 |
I.G.S.W.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 87 | 44 | 2,593 | 1,093 | -135.34277 | 35.104 | 298.15 | 0.579 | 11.793 | -3.516 |
s.A.P.I.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 84 | 40 | 3,573 | 1,528 | -128.43122 | 31.826 | 298.15 | 0.627 | 12.466 | -3.717 |
p.W.p.L.Y.S | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 54 | 3,630 | 2,584 | -161.79609 | 7.172 | 298.15 | 0.816 | 13.064 | -3.895 |
V.C.I.N.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 45 | 3,408 | 753 | -143.891 | 37.051 | 298.15 | 0.286 | 12.457 | -3.714 |
L.I.N.S.T.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 44 | 2,407 | 918 | -142.27856 | 68.079 | 298.15 | 0.221 | 13.093 | -3.904 |
V.A.Y.G.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 75 | 40 | 461 | 149 | -124.61238 | 64.62 | 298.15 | 0.204 | 8.373 | -2.496 |
C.Y.V.F.P.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 49 | 5,058 | 2,734 | -147.98606 | 8.278 | 298.15 | 1.073 | 13.637 | -4.066 |
T.S.MeW.S.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 109 | 57 | 2,265 | 877 | -172.43986 | 61.945 | 298.15 | 0.268 | 10.394 | -3.099 |
V.a.G.I.MeV.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 95 | 46 | 2,438 | 772 | -140.78068 | 49.397 | 298.15 | 0.329 | 13.139 | -3.917 |
C.S.Y.Y.A.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 88 | 48 | 917 | 363 | -148.45982 | 32.509 | 298.15 | 0.58 | 9.554 | -2.849 |
L.Q.T.A.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 96 | 46 | 1,784 | 133 | -147.88668 | 64.219 | 298.15 | 0.35 | 13.051 | -3.891 |
Mey.Y.A.F.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 6 | 98 | 52 | 1,521 | 636 | -155.13731 | 42.634 | 298.15 | 0.321 | 10.498 | -3.13 |
S.y.l.S.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 54 | 2,291 | 1,003 | -164.70836 | 25.868 | 298.15 | 0.31 | 12.611 | -3.76 |
l.Mel.Q.T.Y.T | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N1C | 6 | 107 | 52 | 3,393 | 918 | -164.42291 | 74.048 | 298.15 | 0.23 | 13.371 | -3.987 |
G.Y.I.G.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 89 | 47 | 2,636 | 1,320 | -142.39886 | 8.236 | 298.15 | 0.946 | 13.064 | -3.895 |
C.Men.p.n.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 6 | 89 | 45 | 2,499 | 750 | -141.86687 | 14.562 | 298.15 | 0.642 | 12.119 | -3.613 |
Q.Q.Met.W.S.Met | 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)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 103 | 54 | 1,741 | 560 | -169.13869 | 31.172 | 298.15 | 0.306 | 11.723 | -3.495 |
L.Y.V.MeG.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 92 | 44 | 3,375 | 1,165 | -137.11547 | 25.178 | 298.15 | 0.381 | 13.584 | -4.05 |
Y.P.P.W.Men.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CC(N)=O | 6 | 97 | 53 | 1,322 | 809 | -157.88523 | 6.608 | 298.15 | 0.825 | 11.721 | -3.495 |
P.C.Y.I.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 48 | 1,757 | 519 | -149.91796 | 29.789 | 298.15 | 0.808 | 11.992 | -3.575 |
MeL.l.N.L.Mec.l | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 107 | 48 | 10,697 | 4,312 | -153.22575 | 16.626 | 298.15 | 0.755 | 15.245 | -4.545 |
P.N.Q.P.Q.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 93 | 48 | 637 | 175 | -152.35126 | 21.776 | 298.15 | 0.573 | 9.311 | -2.776 |
N.G.T.I.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 84 | 41 | 1,471 | 588 | -132.77512 | 47.58 | 298.15 | 0.419 | 11.257 | -3.356 |
W.V.I.P.W.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 114 | 59 | 3,434 | 957 | -175.23008 | 45.345 | 298.15 | 0.408 | 12.176 | -3.63 |
A.S.Q.I.P.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 78 | 39 | 1,603 | 740 | -124.53198 | 29.28 | 298.15 | 0.485 | 10.611 | -3.164 |
f.F.P.t.V.W | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 57 | 1,816 | 833 | -167.28417 | 47.381 | 298.15 | 0.392 | 11.523 | -3.435 |
N.C.S.MeC.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 75 | 40 | 1,337 | 838 | -130.66006 | 16.208 | 298.15 | 0.866 | 10.076 | -3.004 |
I.F.I.A.L.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 6 | 101 | 47 | 3,849 | 911 | -146.60211 | 28.879 | 298.15 | 0.553 | 14.111 | -4.207 |
C.G.Mew.Mes.Mel.Mes | CC(C)C[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N1C | 6 | 95 | 48 | 5,209 | 1,837 | -148.97427 | 14.341 | 298.15 | 0.36 | 13.222 | -3.942 |
I.V.N.Y.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 95 | 49 | 1,188 | 392 | -154.17239 | 55.532 | 298.15 | 0.278 | 10.922 | -3.256 |
p.L.I.Q.A.y | 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)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 100 | 49 | 5,149 | 2,078 | -152.10511 | 17.867 | 298.15 | 0.524 | 12.118 | -3.613 |
T.F.C.G.A.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 83 | 45 | 1,536 | 701 | -137.1508 | 27.024 | 298.15 | 0.654 | 10.417 | -3.106 |
a.N.C.W.F.MeT | C[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 52 | 1,523 | 778 | -156.81396 | 46.484 | 298.15 | 0.466 | 10.507 | -3.133 |
P.V.T.A.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 87 | 42 | 2,576 | 804 | -134.03658 | 27.977 | 298.15 | 0.526 | 13.46 | -4.013 |
T.I.S.S.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 50 | 1,434 | 374 | -154.6963 | 33.789 | 298.15 | 0.464 | 11.908 | -3.55 |
W.MeI.Y.Q.P.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 118 | 62 | 3,039 | 1,598 | -183.28834 | 19.11 | 298.15 | 0.776 | 12.893 | -3.844 |
Meq.P.i.P.Y.A | CC[C@@H](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](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 98 | 49 | 7,088 | 2,436 | -151.09374 | 7.452 | 298.15 | 0.678 | 14.838 | -4.424 |
T.Mec.L.Mef.l.Met | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 106 | 50 | 6,000 | 2,129 | -157.08929 | 26.25 | 298.15 | 0.529 | 14.642 | -4.365 |
l.Mew.G.S.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 94 | 47 | 3,285 | 1,191 | -145.73886 | 9.476 | 298.15 | 0.81 | 13.117 | -3.911 |
Y.T.G.N.F.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](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 90 | 50 | 292 | 144 | -153.23087 | 32.177 | 298.15 | 0.542 | 7.933 | -2.365 |
G.W.F.V.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 97 | 50 | 2,847 | 1,023 | -149.41791 | 47.089 | 298.15 | 0.456 | 11.541 | -3.441 |
P.l.C.N.l.G | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 84 | 41 | 1,760 | 797 | -130.05242 | 57.957 | 298.15 | 0.501 | 11.106 | -3.311 |
V.Met.n.q.N.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=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)N(C)C1=O | 6 | 92 | 47 | 1,087 | 363 | -150.20441 | 61.869 | 298.15 | 0.373 | 10.556 | -3.147 |
Mel.F.P.N.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 6 | 99 | 48 | 3,964 | 1,404 | -148.02719 | 35.738 | 298.15 | 0.394 | 14.351 | -4.279 |
V.f.f.G.Q.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 93 | 48 | 1,196 | 237 | -144.92773 | 33.667 | 298.15 | 0.197 | 12.139 | -3.619 |
C.I.C.S.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 77 | 39 | 3,311 | 2,456 | -127.32814 | 5.114 | 298.15 | 0.911 | 12.155 | -3.624 |
MeV.P.MeA.N.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C1=O | 6 | 89 | 42 | 2,938 | 208 | -133.13362 | 23.829 | 298.15 | 0.287 | 14.272 | -4.255 |
Men.A.F.Mes.F.Mec | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 50 | 1,791 | 450 | -152.23339 | 24.009 | 298.15 | 0.243 | 12.249 | -3.652 |
T.V.C.q.W.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=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 | 6 | 106 | 57 | 1,662 | 618 | -170.89407 | 35.659 | 298.15 | 0.656 | 10.718 | -3.195 |
V.W.F.V.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 106 | 53 | 4,911 | 2,450 | -158.9173 | 17.69 | 298.15 | 0.482 | 14.011 | -4.177 |
L.Mew.S.C.Y.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 103 | 54 | 2,661 | 1,396 | -164.78917 | 50.773 | 298.15 | 0.567 | 11.328 | -3.377 |
T.Q.W.a.W.Y | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 61 | 862 | 263 | -180.2822 | 25.72 | 298.15 | 0.526 | 10.2 | -3.041 |
S.L.y.y.p.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 49 | 3,422 | 2,236 | -149.63737 | 8.257 | 298.15 | 1.084 | 12.147 | -3.622 |
S.P.V.G.V.F | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 84 | 42 | 1,116 | 324 | -129.76147 | 46.095 | 298.15 | 0.274 | 10.855 | -3.236 |
Y.P.P.F.W.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 6 | 114 | 63 | 2,878 | 1,843 | -182.08192 | 3.517 | 298.15 | 1.053 | 13.371 | -3.987 |
MeF.L.Y.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 117 | 60 | 6,008 | 2,685 | -180.63782 | 51.66 | 298.15 | 0.332 | 13.906 | -4.146 |
C.A.N.G.N.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 77 | 43 | 932 | 596 | -134.35266 | 18.127 | 298.15 | 0.877 | 9.53 | -2.841 |
Y.Mey.S.Mef.Mef.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 112 | 60 | 4,985 | 1,826 | -177.25166 | 19.078 | 298.15 | 0.655 | 12.543 | -3.74 |
Met.I.I.I.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)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 | 6 | 117 | 53 | 13,023 | 4,939 | -166.50796 | 33.161 | 298.15 | 0.552 | 15.077 | -4.495 |
Q.V.L.Q.MeF.MeY | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 116 | 58 | 4,406 | 1,182 | -177.66085 | 27.223 | 298.15 | 0.636 | 13.758 | -4.102 |
Mey.p.G.t.n.W | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 97 | 53 | 919 | 485 | -159.80065 | 28.108 | 298.15 | 0.526 | 9.908 | -2.954 |
G.S.L.MeN.Y.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 97 | 48 | 3,681 | 1,428 | -150.8371 | 29.082 | 298.15 | 0.346 | 13.309 | -3.968 |
W.MeQ.F.W.C.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 6 | 106 | 59 | 1,953 | 1,264 | -172.21173 | 9.05 | 298.15 | 0.954 | 11.525 | -3.436 |
C.MeS.N.MeY.Mel.N | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 99 | 51 | 2,241 | 928 | -160.58407 | 49.111 | 298.15 | 0.538 | 11.41 | -3.402 |
W.W.I.MeV.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 114 | 58 | 5,009 | 1,564 | -172.80319 | 34.717 | 298.15 | 0.452 | 12.999 | -3.876 |
Men.Y.L.F.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 115 | 56 | 7,758 | 2,865 | -171.17058 | 16.138 | 298.15 | 0.534 | 15.6 | -4.651 |
N.A.V.Y.T.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 53 | 712 | 259 | -160.81788 | 65.809 | 298.15 | 0.279 | 10.087 | -3.007 |
Meq.C.V.Mei.T.t | CC[C@@H](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](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 97 | 46 | 3,364 | 1,025 | -148.69654 | 71.617 | 298.15 | 0.225 | 12.533 | -3.737 |
N.Q.C.I.Q.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 105 | 55 | 1,414 | 617 | -169.8527 | 29.955 | 298.15 | 0.507 | 10.561 | -3.149 |
C.V.N.N.N.n | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 83 | 45 | 364 | 165 | -144.21953 | 44.071 | 298.15 | 0.658 | 8.197 | -2.444 |
MeY.MeS.F.C.G.C | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 87 | 47 | 2,244 | 1,168 | -143.55525 | 22.512 | 298.15 | 0.676 | 11.617 | -3.464 |
y.V.V.N.s.F | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 98 | 51 | 1,568 | 643 | -156.23803 | 51.855 | 298.15 | 0.482 | 11.718 | -3.494 |
N.Met.Q.W.Q.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 106 | 56 | 1,837 | 334 | -174.7424 | 46.948 | 298.15 | 0.459 | 11.768 | -3.509 |
A.F.L.Mef.V.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 98 | 48 | 4,890 | 1,075 | -144.76315 | 15.788 | 298.15 | 0.664 | 13.928 | -4.153 |
F.V.Q.s.N.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 47 | 1,687 | 901 | -147.82745 | 17.521 | 298.15 | 0.773 | 10.813 | -3.224 |
G.I.L.L.Q.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 48 | 4,211 | 345 | -149.0393 | 46.718 | 298.15 | 0.447 | 15.431 | -4.601 |
W.I.T.T.Q.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 107 | 53 | 2,759 | 342 | -164.91675 | 73.76 | 298.15 | 0.207 | 13.487 | -4.021 |
L.N.L.P.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 45 | 3,915 | 1,606 | -143.53651 | 78.878 | 298.15 | 0.174 | 13.67 | -4.076 |
Y.V.G.A.C.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)CNC1=O | 6 | 82 | 43 | 1,047 | 378 | -134.19663 | 19.278 | 298.15 | 0.654 | 10.833 | -3.23 |
Q.Mei.Mei.Q.A.MeS | 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](C)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 102 | 48 | 7,438 | 1,350 | -154.19991 | 22.258 | 298.15 | 0.533 | 15.017 | -4.477 |
P.A.Q.I.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 6 | 89 | 42 | 3,519 | 574 | -133.13806 | 25.466 | 298.15 | 0.691 | 14.759 | -4.4 |
A.P.V.Mel.Y.Meq | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 103 | 50 | 4,584 | 1,322 | -155.27009 | 49.149 | 298.15 | 0.224 | 13.49 | -4.022 |
S.A.P.Y.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 95 | 48 | 1,524 | 291 | -149.83275 | 26.748 | 298.15 | 0.382 | 11.956 | -3.565 |
S.L.F.MeV.i.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 99 | 47 | 4,246 | 1,356 | -146.6826 | 64.65 | 298.15 | 0.204 | 13.073 | -3.898 |
L.W.V.P.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 50 | 3,995 | 2,237 | -153.33886 | 34.296 | 298.15 | 0.63 | 12.965 | -3.865 |
C.Meq.A.C.W.W | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 100 | 55 | 1,246 | 558 | -163.73566 | 23.112 | 298.15 | 0.856 | 10.143 | -3.024 |
Q.S.t.i.t.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 86 | 43 | 980 | 327 | -140.91872 | 43.275 | 298.15 | 0.384 | 10.599 | -3.16 |
I.V.I.W.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=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@@H](C)CC)NC1=O | 6 | 121 | 59 | 6,297 | 1,436 | -176.08014 | 36.338 | 298.15 | 0.501 | 13.265 | -3.955 |
L.C.A.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 88 | 40 | 8,089 | 3,224 | -127.73251 | 15.163 | 298.15 | 0.769 | 14.724 | -4.39 |
P.c.MeG.I.G.W | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 85 | 44 | 2,311 | 792 | -133.513 | 29.128 | 298.15 | 0.682 | 11.048 | -3.294 |
Q.T.L.Y.Q.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 98 | 50 | 2,141 | 484 | -157.35029 | 40.469 | 298.15 | 0.388 | 12.442 | -3.71 |
Y.MeF.L.a.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 112 | 56 | 9,452 | 2,610 | -166.89507 | 13.827 | 298.15 | 0.678 | 15.655 | -4.668 |
i.A.Q.I.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 95 | 44 | 3,215 | 1,513 | -141.37738 | 91.933 | 298.15 | 0.11 | 12.798 | -3.816 |
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