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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Men.S.F.I.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 91 | 46 | 1,848 | 733 | -142.58987 | 41.564 | 298.15 | 0.528 | 11.46 | -3.417 |
V.MeL.MeL.F.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 119 | 54 | 8,615 | 2,061 | -168.03058 | 69.804 | 298.15 | 0.279 | 14.348 | -4.278 |
S.W.W.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 102 | 54 | 1,637 | 882 | -160.13735 | 29.565 | 298.15 | 0.486 | 11.028 | -3.288 |
MeN.MeS.y.W.C.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1CC(N)=O | 6 | 98 | 54 | 2,327 | 1,325 | -164.12938 | 4.107 | 298.15 | 0.673 | 13.356 | -3.982 |
T.N.P.T.MeW.Men | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 100 | 53 | 1,227 | 176 | -164.06838 | 42.76 | 298.15 | 0.619 | 11.487 | -3.425 |
Y.C.I.A.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 6 | 93 | 49 | 3,638 | 1,735 | -149.90685 | 14.635 | 298.15 | 0.945 | 12.809 | -3.819 |
T.V.T.I.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 95 | 47 | 4,020 | 1,990 | -148.49539 | 17.866 | 298.15 | 0.683 | 13.629 | -4.063 |
N.I.Mew.G.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 95 | 51 | 1,893 | 960 | -153.57124 | 36.937 | 298.15 | 0.611 | 11.026 | -3.287 |
N.l.F.L.G.MeC | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)CNC1=O | 6 | 93 | 46 | 4,741 | 2,427 | -142.77921 | 47.66 | 298.15 | 0.554 | 13.007 | -3.878 |
l.T.a.l.T.C | CC(C)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)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 41 | 2,714 | 1,352 | -132.70534 | 49.143 | 298.15 | 0.338 | 11.898 | -3.548 |
T.N.T.W.C.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 91 | 49 | 981 | 488 | -151.31821 | 16.854 | 298.15 | 0.736 | 10.368 | -3.091 |
N.I.A.T.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 83 | 40 | 2,316 | 463 | -128.71191 | 41.833 | 298.15 | 0.75 | 12.971 | -3.867 |
A.F.F.V.S.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 84 | 44 | 1,919 | 577 | -132.99084 | 33.233 | 298.15 | 0.461 | 11.678 | -3.482 |
P.V.V.c.S.W | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 6 | 92 | 47 | 1,501 | 638 | -143.9208 | 15.149 | 298.15 | 0.336 | 10.721 | -3.196 |
L.Q.Mel.I.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 107 | 48 | 6,713 | 2,820 | -154.04451 | 0.173 | 298.15 | 0.228 | 14.779 | -4.406 |
V.N.MeF.Mey.G.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 50 | 3,130 | 1,410 | -152.24022 | 33.525 | 298.15 | 0.821 | 12.386 | -3.693 |
I.A.Q.Mey.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 97 | 48 | 4,001 | 494 | -150.03162 | 21.196 | 298.15 | 0.665 | 14.014 | -4.178 |
N.Mes.P.P.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 83 | 42 | 1,020 | 277 | -133.10194 | 34.813 | 298.15 | 0.682 | 10.01 | -2.984 |
G.Met.I.S.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 84 | 41 | 1,779 | 348 | -132.77234 | 46.204 | 298.15 | 0.419 | 11.61 | -3.461 |
P.A.G.N.F.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 89 | 49 | 680 | 303 | -145.32384 | 14.148 | 298.15 | 0.594 | 9.433 | -2.812 |
P.Y.A.Q.MeL.MeC | CC(C)C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 98 | 49 | 3,463 | 814 | -152.17997 | 41.198 | 298.15 | 0.347 | 12.186 | -3.633 |
L.A.V.S.A.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 89 | 43 | 2,146 | 564 | -133.93851 | 34.133 | 298.15 | 0.376 | 12.985 | -3.871 |
MeC.A.MeC.N.Y.T | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 6 | 87 | 46 | 2,993 | 1,086 | -144.66903 | 25.118 | 298.15 | 0.711 | 12.759 | -3.804 |
V.C.S.A.N.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 76 | 39 | 611 | 194 | -126.52717 | 74.835 | 298.15 | 0.253 | 8.429 | -2.513 |
F.MeW.T.Q.MeS.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 113 | 61 | 2,452 | 689 | -182.93317 | 20.698 | 298.15 | 0.692 | 12.818 | -3.822 |
f.N.P.Y.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 103 | 57 | 1,123 | 561 | -167.46294 | 14.037 | 298.15 | 0.707 | 11.206 | -3.341 |
A.C.L.MeS.A.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C1=O | 6 | 88 | 45 | 2,467 | 1,191 | -138.59318 | 26.879 | 298.15 | 0.713 | 12.462 | -3.715 |
S.MeY.G.T.T.Y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 49 | 1,675 | 887 | -152.44503 | 30.994 | 298.15 | 0.449 | 10.518 | -3.136 |
A.F.Meq.p.S.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 86 | 45 | 678 | 185 | -139.50212 | 30.082 | 298.15 | 0.588 | 9.738 | -2.903 |
F.MeL.Y.n.Y.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 122 | 66 | 3,492 | 1,698 | -193.76688 | 15.754 | 298.15 | 0.513 | 13.308 | -3.968 |
S.C.C.S.W.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 6 | 88 | 49 | 1,295 | 1,156 | -148.11893 | 8.031 | 298.15 | 1.256 | 10.596 | -3.159 |
A.C.P.N.G.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 73 | 38 | 587 | 99 | -121.45376 | 72.914 | 298.15 | 0.477 | 8.075 | -2.408 |
T.N.MeA.I.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 49 | 5,769 | 1,762 | -154.01135 | 13.748 | 298.15 | 0.806 | 14.918 | -4.448 |
S.V.G.L.T.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 39 | 2,296 | 1,081 | -127.17834 | 17.212 | 298.15 | 0.636 | 12.096 | -3.606 |
G.A.S.MeA.y.N | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 6 | 76 | 41 | 712 | 219 | -128.67705 | 85.368 | 298.15 | 0.285 | 7.582 | -2.26 |
T.W.F.N.Q.N | C[C@@H](O)[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)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 57 | 303 | 198 | -172.89421 | 28.547 | 298.15 | 0.608 | 8.083 | -2.41 |
S.s.T.Q.L.I | CC[C@H](C)[C@@H]1NC(=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](CO)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 44 | 3,428 | 1,038 | -143.17471 | 46.77 | 298.15 | 0.41 | 12.566 | -3.746 |
F.MeG.C.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 78 | 40 | 1,834 | 658 | -124.51612 | 22.746 | 298.15 | 0.328 | 11.768 | -3.509 |
MeW.C.Met.S.V.T | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 49 | 4,470 | 2,193 | -153.05275 | 29.824 | 298.15 | 0.622 | 12.954 | -3.862 |
I.N.Mef.T.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 108 | 56 | 2,822 | 1,233 | -168.39149 | 42.207 | 298.15 | 0.51 | 12.075 | -3.6 |
Mec.I.F.G.Men.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 97 | 50 | 2,079 | 548 | -151.3325 | 52.239 | 298.15 | 0.589 | 11.784 | -3.513 |
C.G.V.V.Q.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 81 | 41 | 456 | 72 | -131.22669 | 74.009 | 298.15 | 0.289 | 8.79 | -2.621 |
MeV.l.l.F.Met.F | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 114 | 54 | 7,358 | 1,779 | -164.66063 | 68.264 | 298.15 | 0.256 | 14.636 | -4.364 |
p.A.F.p.A.W | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 92 | 49 | 1,202 | 403 | -144.15962 | 41.223 | 298.15 | 0.971 | 10.104 | -3.013 |
W.F.C.i.Q.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 115 | 62 | 2,388 | 1,168 | -181.71621 | 6.977 | 298.15 | 0.685 | 12.348 | -3.682 |
I.Q.MeG.T.N.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 91 | 46 | 2,048 | 484 | -148.04145 | 46.877 | 298.15 | 0.494 | 11.705 | -3.49 |
L.Q.I.G.T.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 90 | 43 | 2,965 | 1,248 | -139.11326 | 13.856 | 298.15 | 0.567 | 12.372 | -3.689 |
L.L.Q.S.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 97 | 48 | 2,863 | 1,317 | -150.83113 | 44.752 | 298.15 | 0.594 | 11.906 | -3.55 |
V.I.A.S.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 89 | 42 | 2,676 | 228 | -135.04846 | 40.779 | 298.15 | 0.464 | 14.077 | -4.197 |
MeS.T.T.F.Mel.V | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 100 | 48 | 6,822 | 2,848 | -151.56903 | 17.189 | 298.15 | 0.552 | 14.277 | -4.257 |
N.Q.Mey.i.S.l | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 104 | 52 | 3,703 | 1,713 | -163.67571 | 45.5 | 298.15 | 0.423 | 11.579 | -3.452 |
c.W.c.W.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 106 | 56 | 2,448 | 1,419 | -165.72983 | 26.145 | 298.15 | 0.751 | 11.571 | -3.45 |
P.F.P.L.C.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 92 | 46 | 2,930 | 1,408 | -139.59578 | 24.75 | 298.15 | 0.962 | 11.237 | -3.35 |
MeY.Mec.L.MeY.Mev.MeV | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 119 | 57 | 9,101 | 1,699 | -175.15648 | 10.267 | 298.15 | 0.497 | 15.004 | -4.473 |
MeQ.P.p.V.A.P | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 88 | 43 | 552 | 80 | -134.28592 | 46.536 | 298.15 | 0.175 | 10.545 | -3.144 |
Mev.MeV.i.P.MeY.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 112 | 53 | 9,675 | 2,310 | -164.76565 | 12.583 | 298.15 | 0.412 | 15.713 | -4.685 |
V.G.F.Men.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 89 | 44 | 3,096 | 863 | -136.36368 | 41.849 | 298.15 | 0.565 | 12.448 | -3.711 |
MeC.W.I.f.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 107 | 55 | 2,937 | 1,220 | -165.41255 | 31.859 | 298.15 | 0.514 | 12.717 | -3.792 |
Mel.Y.MeW.N.W.Mec | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N1C | 6 | 122 | 65 | 5,568 | 1,742 | -192.11895 | 23.234 | 298.15 | 0.649 | 13.136 | -3.917 |
P.C.C.Q.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 77 | 41 | 514 | 500 | -130.29382 | 10.01 | 298.15 | 0.967 | 7.813 | -2.33 |
Mev.f.G.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 95 | 45 | 4,611 | 1,666 | -140.2654 | 76.431 | 298.15 | 0.176 | 13.634 | -4.065 |
W.I.I.MeN.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 115 | 56 | 6,282 | 2,407 | -172.76719 | 49.733 | 298.15 | 0.301 | 14.954 | -4.459 |
G.G.N.Mef.MeW.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1 | 6 | 101 | 55 | 4,365 | 1,376 | -161.21082 | 19.835 | 298.15 | 0.657 | 13.406 | -3.997 |
S.F.N.W.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 92 | 50 | 1,180 | 520 | -150.39489 | 54.618 | 298.15 | 0.681 | 9.221 | -2.749 |
Q.T.n.C.Mey.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 101 | 55 | 1,130 | 463 | -170.05844 | 17.868 | 298.15 | 0.572 | 11.285 | -3.364 |
W.s.Mev.C.C.C | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N1C | 6 | 87 | 46 | 970 | 331 | -141.91512 | 32.007 | 298.15 | 0.611 | 9.553 | -2.848 |
A.T.y.P.s.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 43 | 1,511 | 920 | -135.63513 | 50.926 | 298.15 | 0.824 | 8.676 | -2.587 |
F.Q.q.S.C.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 96 | 52 | 261 | 131 | -158.73997 | 67.077 | 298.15 | 0.59 | 5.523 | -1.647 |
A.C.L.MeG.G.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN(C)C1=O | 6 | 77 | 39 | 2,666 | 717 | -120.44986 | 23.223 | 298.15 | 0.667 | 13.042 | -3.889 |
W.Mei.q.W.c.Met | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 115 | 60 | 1,596 | 484 | -180.3915 | 80.478 | 298.15 | 0.175 | 11.084 | -3.305 |
T.V.G.G.MeC.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)CNC1=O | 6 | 74 | 36 | 1,223 | 330 | -115.96096 | 57.163 | 298.15 | 0.388 | 11.623 | -3.465 |
V.V.L.F.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 103 | 51 | 4,265 | 1,829 | -156.07113 | 22.488 | 298.15 | 0.863 | 13.019 | -3.882 |
I.MeQ.MeT.MeT.s.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 95 | 46 | 2,402 | 388 | -150.40043 | 73.056 | 298.15 | 0.24 | 11.542 | -3.441 |
Y.I.Q.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 51 | 2,509 | 1,087 | -157.42884 | 26.869 | 298.15 | 0.311 | 12.499 | -3.726 |
T.F.MeY.C.V.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 58 | 1,608 | 650 | -172.44736 | 38.016 | 298.15 | 0.385 | 11.833 | -3.528 |
G.T.I.C.N.f | 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](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 85 | 44 | 756 | 230 | -137.35065 | 18.577 | 298.15 | 0.385 | 11.453 | -3.415 |
N.Y.F.L.Mes.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 112 | 60 | 2,451 | 932 | -178.86448 | 19.465 | 298.15 | 0.871 | 12.214 | -3.642 |
Y.W.Y.P.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 108 | 60 | 1,543 | 1,124 | -178.76542 | 8.468 | 298.15 | 1.15 | 11.512 | -3.432 |
a.N.I.a.A.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O | 6 | 87 | 44 | 3,183 | 1,274 | -137.27806 | 18.433 | 298.15 | 0.644 | 12.937 | -3.857 |
Mes.MeA.MeS.S.W.P | C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N1C | 6 | 90 | 47 | 3,210 | 1,552 | -145.62146 | 11.767 | 298.15 | 0.616 | 12.457 | -3.714 |
A.C.T.I.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 94 | 47 | 3,846 | 1,655 | -144.92802 | 21.716 | 298.15 | 0.577 | 12.43 | -3.706 |
Meq.MeY.G.Mes.P.MeY | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 6 | 103 | 54 | 1,765 | 514 | -165.62857 | 45.611 | 298.15 | 0.304 | 10.897 | -3.249 |
G.Y.C.I.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 89 | 47 | 2,748 | 1,675 | -143.47725 | 5.699 | 298.15 | 0.712 | 12.438 | -3.709 |
V.Q.F.F.A.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 107 | 57 | 1,270 | 193 | -167.5639 | 32.851 | 298.15 | 0.362 | 12.381 | -3.691 |
T.L.P.I.C.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 84 | 40 | 3,948 | 1,669 | -127.61708 | 11.123 | 298.15 | 0.764 | 12.871 | -3.837 |
T.P.N.L.Y.Mew | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 109 | 57 | 5,972 | 3,815 | -172.4664 | 11.817 | 298.15 | 0.689 | 14.357 | -4.28 |
G.P.T.A.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC1=O | 6 | 74 | 36 | 2,244 | 723 | -114.87187 | 7.453 | 298.15 | 0.606 | 13.222 | -3.942 |
I.Met.y.S.A.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 92 | 46 | 1,962 | 671 | -144.23959 | 44.09 | 298.15 | 0.57 | 12.285 | -3.663 |
L.S.F.q.MeQ.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 101 | 51 | 1,235 | 317 | -159.67568 | 57.004 | 298.15 | 0.272 | 11.03 | -3.289 |
T.T.C.Y.T.I | CC[C@H](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]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 47 | 3,213 | 1,367 | -149.39444 | 31.089 | 298.15 | 0.603 | 11.404 | -3.4 |
P.G.I.W.I.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 46 | 2,347 | 481 | -139.77191 | 25.886 | 298.15 | 0.463 | 12.263 | -3.656 |
Mev.MeF.C.C.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 48 | 4,619 | 1,864 | -149.18905 | 51.793 | 298.15 | 0.485 | 12.519 | -3.733 |
S.F.V.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 45 | 1,939 | 447 | -142.06663 | 68.763 | 298.15 | 0.283 | 12.432 | -3.707 |
S.I.F.A.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 49 | 1,630 | 900 | -148.72541 | 24.337 | 298.15 | 0.558 | 11.618 | -3.464 |
A.L.Q.L.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)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)NC1=O | 6 | 95 | 44 | 3,188 | 861 | -140.566 | 59.937 | 298.15 | 0.343 | 13.933 | -4.154 |
MeG.G.L.F.P.V | CC(C)C[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 86 | 42 | 2,552 | 237 | -128.8626 | 31.106 | 298.15 | 0.422 | 12.556 | -3.744 |
G.W.Mey.Mey.n.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 100 | 56 | 1,589 | 545 | -166.20636 | 21.005 | 298.15 | 0.829 | 11.724 | -3.495 |
S.I.L.Q.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 86 | 41 | 1,871 | 395 | -131.88182 | 64.469 | 298.15 | 0.298 | 11.291 | -3.366 |
W.S.C.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 82 | 45 | 833 | 640 | -140.46266 | 11.067 | 298.15 | 0.815 | 9.279 | -2.767 |
y.L.N.V.C.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 49 | 1,765 | 244 | -153.36873 | 45.514 | 298.15 | 0.373 | 11.941 | -3.56 |
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