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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.p.MeI.MeQ.MeY.F | CC[C@H](C)[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](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N1C | 6 | 114 | 57 | 3,863 | 1,257 | -174.21845 | 31.176 | 298.15 | 0.399 | 12.929 | -3.855 |
A.C.F.V.F.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 91 | 47 | 3,483 | 1,095 | -142.57345 | 6.091 | 298.15 | 0.607 | 14.533 | -4.333 |
MeC.Mes.Q.W.Q.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CO)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 | 105 | 54 | 2,879 | 599 | -167.41039 | 62.652 | 298.15 | 0.555 | 10.9 | -3.25 |
F.W.C.S.A.F | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 53 | 796 | 424 | -155.70118 | 25.199 | 298.15 | 0.718 | 10.077 | -3.004 |
I.I.V.F.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 95 | 45 | 5,979 | 2,272 | -140.27049 | 12.292 | 298.15 | 0.711 | 14.003 | -4.175 |
C.W.s.L.Y.T | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 53 | 2,435 | 1,168 | -161.62639 | 26.357 | 298.15 | 0.798 | 11.871 | -3.539 |
Y.V.A.q.F.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 98 | 51 | 1,437 | 473 | -154.32812 | 28.078 | 298.15 | 0.523 | 12.226 | -3.645 |
N.A.G.N.T.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 81 | 41 | 597 | 54 | -132.04701 | 62.162 | 298.15 | 0.34 | 10.835 | -3.23 |
W.I.p.c.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C1=O | 6 | 102 | 54 | 3,295 | 2,065 | -161.23996 | 19.546 | 298.15 | 0.668 | 11.103 | -3.31 |
Mef.MeT.L.A.MeI.p | CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 6 | 105 | 49 | 4,847 | 1,295 | -151.92395 | 56.555 | 298.15 | 0.328 | 14.537 | -4.334 |
I.C.V.S.W.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 101 | 52 | 3,754 | 1,894 | -156.64828 | 16.058 | 298.15 | 0.745 | 12.357 | -3.684 |
G.V.W.P.A.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 87 | 44 | 1,000 | 222 | -133.44385 | 78.203 | 298.15 | 0.171 | 10.831 | -3.229 |
S.Mey.V.MeF.Q.Mey | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 115 | 60 | 4,295 | 878 | -181.53049 | 39.724 | 298.15 | 0.353 | 13.663 | -4.074 |
N.S.A.F.T.MeC | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 83 | 44 | 1,530 | 592 | -138.24498 | 68.624 | 298.15 | 0.636 | 9.018 | -2.689 |
Y.MeW.I.w.MeT.V | 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(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 124 | 64 | 7,492 | 3,307 | -189.61077 | 20.128 | 298.15 | 0.543 | 14.35 | -4.278 |
F.N.P.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 98 | 51 | 1,418 | 423 | -154.32932 | 19.139 | 298.15 | 0.426 | 12.598 | -3.756 |
C.L.G.W.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 97 | 49 | 3,468 | 1,081 | -150.52461 | 11.795 | 298.15 | 0.75 | 14.083 | -4.199 |
MeF.T.L.C.MeQ.MeA | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 6 | 100 | 49 | 4,306 | 509 | -153.17687 | 39.873 | 298.15 | 0.501 | 13.302 | -3.966 |
T.W.G.W.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 54 | 292 | 150 | -160.30546 | 33.374 | 298.15 | 0.595 | 6.355 | -1.895 |
G.Q.V.Y.C.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 50 | 938 | 369 | -153.16253 | 17.446 | 298.15 | 0.639 | 10.535 | -3.141 |
V.T.L.T.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 93 | 43 | 5,187 | 2,649 | -139.03014 | 16.733 | 298.15 | 0.668 | 13.659 | -4.072 |
N.Mei.S.N.L.f | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 100 | 50 | 2,311 | 436 | -156.42887 | 51.967 | 298.15 | 0.409 | 12.454 | -3.713 |
Mey.MeI.Y.a.Mef.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 116 | 58 | 6,786 | 1,108 | -174.13265 | 41.961 | 298.15 | 0.424 | 14.207 | -4.236 |
S.W.Q.A.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 47 | 839 | 334 | -145.00944 | 50.905 | 298.15 | 0.291 | 11.04 | -3.292 |
V.V.W.T.A.MeA | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 46 | 2,718 | 674 | -141.68718 | 34.584 | 298.15 | 0.305 | 13.631 | -4.064 |
MeI.MeA.Y.C.C.F | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 98 | 50 | 4,953 | 1,873 | -152.15831 | 13.83 | 298.15 | 0.627 | 14.148 | -4.218 |
V.C.Q.Mew.Mew.T | 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](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 112 | 59 | 1,748 | 522 | -177.22673 | 33.846 | 298.15 | 0.176 | 12.38 | -3.691 |
W.MeS.Y.P.a.N | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 53 | 2,215 | 1,236 | -159.79654 | 11.38 | 298.15 | 0.896 | 11.894 | -3.546 |
T.G.S.MeS.MeQ.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 85 | 42 | 2,746 | 1,115 | -136.83506 | 81.667 | 298.15 | 0.235 | 11.424 | -3.406 |
T.Q.Y.S.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 50 | 731 | 180 | -158.25144 | 33.315 | 298.15 | 0.356 | 9.997 | -2.981 |
I.G.L.S.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 6 | 96 | 47 | 2,455 | 852 | -144.8466 | 56.729 | 298.15 | 0.272 | 13.024 | -3.883 |
L.i.F.P.n.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 54 | 5,440 | 3,454 | -163.82421 | 36.79 | 298.15 | 0.641 | 12.757 | -3.804 |
N.w.L.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](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 103 | 51 | 3,006 | 1,166 | -156.86117 | 51.489 | 298.15 | 0.335 | 13.497 | -4.024 |
P.C.Mef.F.Q.W | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 6 | 109 | 59 | 2,481 | 1,093 | -172.96106 | 16.934 | 298.15 | 1.136 | 12.266 | -3.657 |
T.t.n.A.MeN.N | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 83 | 44 | 1,904 | 687 | -142.60882 | 34.433 | 298.15 | 0.823 | 11.017 | -3.285 |
C.Mei.V.Y.V.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 108 | 50 | 10,121 | 3,568 | -156.19266 | 6.264 | 298.15 | 0.783 | 15.481 | -4.616 |
Y.G.I.MeS.V.Meq | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C1=O | 6 | 97 | 48 | 3,577 | 1,142 | -150.83658 | 36.592 | 298.15 | 0.443 | 12.812 | -3.82 |
I.i.N.N.G.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 48 | 1,944 | 941 | -150.10747 | 38.247 | 298.15 | 0.425 | 11.827 | -3.526 |
Q.Y.V.I.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 111 | 57 | 2,701 | 1,302 | -171.56783 | 49.897 | 298.15 | 0.268 | 11.792 | -3.516 |
MeA.L.A.Y.Men.S | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 91 | 46 | 5,017 | 2,346 | -144.5071 | 27.513 | 298.15 | 0.85 | 13.975 | -4.167 |
Q.G.V.V.V.MeA | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 85 | 40 | 3,697 | 805 | -127.81415 | 12.159 | 298.15 | 0.535 | 14.207 | -4.236 |
T.q.Mec.P.L.Mec | CC(C)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]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 92 | 45 | 1,291 | 482 | -143.70413 | 39.577 | 298.15 | 0.395 | 11.157 | -3.326 |
C.T.t.t.W.MeT | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 94 | 49 | 1,429 | 857 | -153.96166 | 42.416 | 298.15 | 0.648 | 10.009 | -2.984 |
V.N.V.MeI.N.Mes | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 96 | 46 | 3,182 | 396 | -147.87188 | 27.766 | 298.15 | 0.492 | 12.633 | -3.766 |
T.Mev.S.G.I.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 86 | 40 | 5,422 | 1,727 | -129.44435 | 20.749 | 298.15 | 0.429 | 13.933 | -4.154 |
Met.Y.MeW.V.Met.a | CC(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)O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 108 | 55 | 2,974 | 869 | -167.8793 | 55.054 | 298.15 | 0.248 | 11.91 | -3.551 |
a.T.Mel.G.T.S | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 78 | 38 | 1,435 | 656 | -124.01208 | 49.029 | 298.15 | 0.304 | 11.305 | -3.371 |
N.C.A.I.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 82 | 42 | 1,274 | 501 | -133.38212 | 31.837 | 298.15 | 0.604 | 10.845 | -3.233 |
P.W.F.T.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 105 | 55 | 1,214 | 316 | -165.22706 | 49.02 | 298.15 | 0.352 | 10.518 | -3.136 |
MeT.S.S.MeQ.P.MeQ | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 6 | 93 | 47 | 1,432 | 507 | -151.82156 | 60.326 | 298.15 | 0.412 | 9.558 | -2.85 |
F.I.MeC.P.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 49 | 4,711 | 1,566 | -151.10387 | 74.487 | 298.15 | 0.183 | 14.376 | -4.286 |
t.C.C.A.Meq.t | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 80 | 41 | 1,590 | 434 | -132.9416 | 26.883 | 298.15 | 0.495 | 11.154 | -3.325 |
W.P.T.n.N.A | 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)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 90 | 49 | 636 | 275 | -150.50531 | 31.991 | 298.15 | 0.69 | 8.942 | -2.666 |
Y.C.MeF.S.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 105 | 54 | 3,446 | 1,694 | -165.8094 | 24.654 | 298.15 | 0.653 | 12.733 | -3.796 |
T.s.W.F.s.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 6 | 100 | 55 | 1,982 | 1,526 | -163.75191 | 27.47 | 298.15 | 1.103 | 10.625 | -3.168 |
Mes.Y.A.W.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 108 | 57 | 6,023 | 2,856 | -169.19807 | 8.735 | 298.15 | 0.699 | 14.112 | -4.207 |
T.A.N.L.W.N | 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](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 95 | 50 | 734 | 227 | -154.6826 | 46.21 | 298.15 | 0.197 | 10.923 | -3.257 |
MeC.N.MeG.I.l.A | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 86 | 41 | 3,435 | 1,085 | -131.05931 | 49.845 | 298.15 | 0.333 | 12.236 | -3.648 |
MeW.S.N.W.a.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C)C(=O)N1C | 6 | 105 | 56 | 1,147 | 289 | -167.63866 | 40.9 | 298.15 | 0.327 | 11.763 | -3.507 |
F.s.Q.W.MeS.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 55 | 2,269 | 897 | -167.12693 | 35.579 | 298.15 | 0.455 | 11.501 | -3.429 |
A.Mew.s.MeC.S.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 84 | 45 | 2,265 | 905 | -139.56891 | 33.374 | 298.15 | 0.817 | 11.052 | -3.295 |
W.L.W.G.Y.w | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 119 | 66 | 1,882 | 1,173 | -189.18339 | 14.703 | 298.15 | 0.524 | 11.299 | -3.369 |
a.S.Y.MeC.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 44 | 3,290 | 1,395 | -138.9902 | 21.464 | 298.15 | 0.589 | 11.497 | -3.428 |
s.MeA.s.Mef.Mew.MeA | C[C@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 98 | 51 | 4,062 | 1,099 | -154.28675 | 18.4 | 298.15 | 0.354 | 13.475 | -4.017 |
i.c.t.P.MeG.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)NC1=O | 6 | 79 | 39 | 2,581 | 1,351 | -124.52999 | 25.818 | 298.15 | 0.653 | 11.697 | -3.487 |
G.Y.G.MeQ.MeG.s | CN1CC(=O)N[C@H](CO)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N(C)[C@@H](CCC(N)=O)C1=O | 6 | 76 | 41 | 560 | 193 | -128.66866 | 65.093 | 298.15 | 0.445 | 8.085 | -2.411 |
I.Mev.s.Mey.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 113 | 55 | 4,658 | 1,399 | -169.64419 | 24.796 | 298.15 | 0.396 | 14.587 | -4.349 |
Q.MeC.P.MeA.Mel.MeL | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C)C(=O)N1C | 6 | 102 | 47 | 6,121 | 1,049 | -149.04335 | 18.363 | 298.15 | 0.721 | 14.864 | -4.432 |
L.C.F.G.I.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 87 | 43 | 2,005 | 945 | -134.01409 | 18.417 | 298.15 | 0.637 | 12.717 | -3.792 |
P.Q.N.N.W.C | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 52 | 265 | 265 | -159.34654 | 24.616 | 298.15 | 0.986 | 6.089 | -1.815 |
N.I.Mev.S.Mev.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 96 | 45 | 2,447 | 554 | -143.53519 | 52.754 | 298.15 | 0.134 | 12.593 | -3.755 |
A.MeV.F.S.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 6 | 93 | 46 | 2,339 | 767 | -143.59849 | 35.838 | 298.15 | 0.261 | 12.265 | -3.657 |
W.Y.MeN.N.T.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 104 | 57 | 3,551 | 1,435 | -173.71858 | 17.488 | 298.15 | 0.929 | 12.526 | -3.734 |
F.C.A.V.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 98 | 46 | 7,643 | 2,391 | -142.6161 | 14.764 | 298.15 | 0.757 | 14.931 | -4.452 |
Q.MeL.Meq.C.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 100 | 48 | 2,881 | 426 | -154.28974 | 83.792 | 298.15 | 0.133 | 13.491 | -4.022 |
I.P.A.Met.C.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 47 | 6,630 | 2,393 | -146.58124 | 4.029 | 298.15 | 0.755 | 14.536 | -4.334 |
Mei.MeN.S.S.Y.Y | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[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)N1C | 6 | 103 | 54 | 2,881 | 1,318 | -167.53112 | 23.214 | 298.15 | 0.741 | 12.074 | -3.6 |
MeW.L.W.N.F.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 118 | 63 | 2,220 | 799 | -185.70196 | 42.243 | 298.15 | 0.341 | 12.752 | -3.802 |
G.Y.L.N.W.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 50 | 1,288 | 563 | -150.408 | 23.213 | 298.15 | 0.669 | 10.986 | -3.275 |
MeI.c.A.S.w.Q | CC[C@H](C)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 95 | 49 | 2,835 | 1,669 | -151.4213 | 25.347 | 298.15 | 0.655 | 12.143 | -3.62 |
V.S.V.N.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 93 | 45 | 2,468 | 616 | -144.70492 | 77.829 | 298.15 | 0.188 | 12.809 | -3.819 |
W.s.P.Y.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 60 | 1,738 | 1,558 | -178.76553 | 8.913 | 298.15 | 0.92 | 10.609 | -3.163 |
T.P.q.F.q.V | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 50 | 2,317 | 1,189 | -155.43234 | 31.515 | 298.15 | 0.412 | 10.786 | -3.216 |
I.L.f.I.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 110 | 50 | 5,834 | 1,935 | -156.10733 | 59.714 | 298.15 | 0.213 | 14.986 | -4.468 |
P.Y.I.I.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 98 | 48 | 4,991 | 2,520 | -147.84211 | 14.422 | 298.15 | 0.899 | 13.743 | -4.098 |
I.Y.Q.a.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 54 | 1,339 | 638 | -163.16021 | 39.544 | 298.15 | 0.642 | 10.613 | -3.164 |
V.G.W.MeQ.Mes.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 101 | 52 | 2,619 | 610 | -160.99815 | 69.347 | 298.15 | 0.236 | 12.384 | -3.692 |
S.p.C.I.p.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 6 | 80 | 40 | 1,809 | 1,419 | -126.68939 | 9.731 | 298.15 | 0.999 | 11.174 | -3.331 |
L.F.MeA.T.S.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 91 | 45 | 3,333 | 1,344 | -140.1587 | 29.139 | 298.15 | 0.553 | 13.238 | -3.947 |
Mew.MeQ.Mes.F.Mes.S | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CO | 6 | 106 | 56 | 2,210 | 808 | -171.18868 | 42.186 | 298.15 | 0.424 | 12.135 | -3.618 |
MeS.MeL.Y.V.c.S | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 95 | 47 | 4,089 | 1,931 | -148.48965 | 25.777 | 298.15 | 0.657 | 12.65 | -3.772 |
C.MeT.G.Mef.V.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 48 | 2,302 | 732 | -145.7359 | 51.283 | 298.15 | 0.552 | 10.857 | -3.237 |
I.N.A.L.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 47 | 3,198 | 1,320 | -146.85981 | 10.352 | 298.15 | 0.64 | 13.27 | -3.956 |
P.w.I.L.P.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 50 | 3,459 | 1,864 | -151.51624 | 52.635 | 298.15 | 0.624 | 11.132 | -3.319 |
S.T.S.C.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 84 | 45 | 1,943 | 1,326 | -142.30763 | 7.894 | 298.15 | 0.983 | 11.894 | -3.546 |
n.F.MeY.n.Mey.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 106 | 58 | 3,324 | 896 | -174.46429 | 12.134 | 298.15 | 0.667 | 14.443 | -4.306 |
Mef.L.F.F.P.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 120 | 62 | 4,856 | 1,552 | -180.76976 | 21.348 | 298.15 | 0.553 | 14.595 | -4.352 |
MeC.N.c.L.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 94 | 46 | 4,997 | 1,263 | -147.1355 | 48.282 | 298.15 | 0.533 | 12.772 | -3.808 |
P.S.Q.Q.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 95 | 47 | 2,683 | 805 | -149.01818 | 33.915 | 298.15 | 0.743 | 11.184 | -3.335 |
V.P.G.T.Q.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 89 | 46 | 978 | 342 | -143.50981 | 43.572 | 298.15 | 0.47 | 10.396 | -3.1 |
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