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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.P.S.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 39 | 1,704 | 857 | -121.08181 | 10.67 | 298.15 | 0.907 | 12.42 | -3.703 |
C.T.C.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 38 | 1,939 | 931 | -119.00441 | 21.064 | 298.15 | 0.72 | 11.639 | -3.47 |
F.G.Mef.Y.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 47 | 4,399 | 1,727 | -139.11941 | 38.576 | 298.15 | 0.438 | 12.728 | -3.795 |
F.C.L.P.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 36 | 2,376 | 1,158 | -109.76781 | 9.458 | 298.15 | 0.627 | 12.41 | -3.7 |
N.Q.I.MeN.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 89 | 43 | 3,165 | 854 | -137.46802 | 65.904 | 298.15 | 0.262 | 12.522 | -3.733 |
S.y.Q.V.y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 2,276 | 1,450 | -141.14201 | 18.328 | 298.15 | 0.718 | 11.152 | -3.325 |
C.f.f.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 91 | 49 | 2,399 | 1,584 | -141.96934 | 22.667 | 298.15 | 0.642 | 11.144 | -3.322 |
F.F.V.T.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 47 | 2,544 | 742 | -138.21325 | 22.615 | 298.15 | 0.513 | 12.931 | -3.855 |
MeV.A.A.P.P | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 67 | 32 | 958 | 37 | -100.12556 | 85.124 | 298.15 | 0.181 | 10.577 | -3.154 |
MeW.MeT.MeL.MeW.MeV | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 112 | 55 | 9,154 | 2,028 | -164.11981 | 39.055 | 298.15 | 0.481 | 15.583 | -4.646 |
Q.Y.T.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 44 | 763 | 392 | -137.16353 | 35.167 | 298.15 | 0.652 | 7.822 | -2.332 |
i.MeF.a.I.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 94 | 45 | 8,241 | 1,537 | -135.09033 | 45.806 | 298.15 | 0.543 | 14.701 | -4.383 |
N.N.L.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 41 | 2,256 | 782 | -131.13537 | 37.38 | 298.15 | 0.401 | 12.026 | -3.585 |
MeW.MeW.S.MeA.Mew | C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 105 | 57 | 2,998 | 701 | -164.60088 | 62.598 | 298.15 | 0.365 | 11.625 | -3.466 |
Mev.a.Met.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 38 | 2,502 | 195 | -122.2127 | 35.559 | 298.15 | 0.362 | 13.908 | -4.147 |
N.L.Q.P.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 900 | 331 | -126.96176 | 16.147 | 298.15 | 0.538 | 9.793 | -2.92 |
MeG.Mey.N.y.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C1=O | 5 | 79 | 43 | 1,438 | 350 | -130.74669 | 36.06 | 298.15 | 0.427 | 11.103 | -3.31 |
P.L.MeV.Meq.MeQ | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 92 | 43 | 4,295 | 981 | -136.29535 | 95.977 | 298.15 | 0.057 | 13.865 | -4.134 |
F.L.V.C.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 39 | 4,672 | 2,438 | -120.28123 | 9.92 | 298.15 | 0.897 | 13.9 | -4.144 |
Q.I.MeN.MeC.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 81 | 40 | 3,186 | 1,409 | -127.95804 | 28.802 | 298.15 | 0.619 | 11.611 | -3.462 |
l.L.G.Q.N | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 76 | 37 | 1,391 | 657 | -118.30939 | 37.422 | 298.15 | 0.368 | 11.91 | -3.551 |
G.S.Mec.Y.MeT | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 70 | 37 | 1,759 | 472 | -116.65572 | 6.761 | 298.15 | 0.703 | 12.947 | -3.86 |
C.Y.F.G.W | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 83 | 47 | 1,651 | 1,394 | -136.54137 | 5.914 | 298.15 | 1.01 | 11.184 | -3.335 |
Mei.s.L.V.S | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 79 | 36 | 2,746 | 980 | -116.60671 | 32.152 | 298.15 | 0.314 | 12.607 | -3.759 |
C.T.W.Y.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 53 | 1,723 | 1,355 | -154.68579 | 3.283 | 298.15 | 0.848 | 11.813 | -3.522 |
G.C.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 63 | 30 | 3,401 | 1,270 | -95.89043 | 15.654 | 298.15 | 0.798 | 13.292 | -3.963 |
G.y.P.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN1 | 5 | 60 | 33 | 551 | 370 | -101.18136 | 7.716 | 298.15 | 1.023 | 9.894 | -2.95 |
G.Mel.Mes.F.Q | CC(C)C[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 80 | 40 | 773 | 138 | -124.43035 | 59.939 | 298.15 | 0.384 | 10.88 | -3.244 |
A.S.T.F.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 40 | 798 | 189 | -121.05655 | 32.07 | 298.15 | 0.287 | 9.908 | -2.954 |
P.Mes.n.MeA.w | C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 79 | 42 | 2,896 | 1,187 | -128.00064 | 14.981 | 298.15 | 0.641 | 11.867 | -3.538 |
G.G.A.A.F | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 54 | 29 | 444 | 140 | -88.53126 | 46.749 | 298.15 | 0.548 | 8.964 | -2.673 |
MeC.y.W.C.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 5 | 87 | 48 | 2,607 | 1,950 | -144.06814 | 5.121 | 298.15 | 1.128 | 12.441 | -3.709 |
N.L.V.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 91 | 43 | 5,018 | 1,460 | -133.03202 | 59.914 | 298.15 | 0.406 | 13.584 | -4.05 |
N.T.G.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 3,082 | 1,429 | -110.43336 | 18.679 | 298.15 | 0.641 | 12.027 | -3.586 |
L.P.F.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 46 | 3,148 | 1,250 | -137.4087 | 14.326 | 298.15 | 0.794 | 11.895 | -3.546 |
A.T.MeC.G.Mew | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 38 | 2,512 | 633 | -116.25699 | 44.134 | 298.15 | 0.539 | 11.596 | -3.457 |
W.G.T.A.W | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 44 | 1,139 | 692 | -129.30893 | 24.057 | 298.15 | 0.766 | 9.959 | -2.969 |
T.p.N.L.Y | 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](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 2,692 | 1,440 | -130.66957 | 6.738 | 298.15 | 0.623 | 12.825 | -3.824 |
Y.Mec.P.N.c | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 74 | 40 | 1,713 | 1,204 | -123.59362 | 13.817 | 298.15 | 1.306 | 11.869 | -3.539 |
S.Q.W.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 41 | 1,515 | 841 | -125.83881 | 30.448 | 298.15 | 0.428 | 10.34 | -3.083 |
Y.Y.Meq.Meq.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 102 | 54 | 2,582 | 1,019 | -165.89771 | 20.152 | 298.15 | 0.674 | 11.668 | -3.479 |
I.V.l.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 98 | 48 | 5,312 | 2,138 | -142.83653 | 51.168 | 298.15 | 0.29 | 13.248 | -3.95 |
I.T.MeS.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 36 | 879 | 185 | -116.7715 | 47.913 | 298.15 | 0.26 | 10.909 | -3.252 |
P.P.T.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 37 | 533 | 186 | -117.93317 | 45.914 | 298.15 | 0.524 | 7.668 | -2.286 |
V.L.I.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 49 | 5,432 | 2,912 | -146.91187 | 30.614 | 298.15 | 0.572 | 12.169 | -3.628 |
F.f.i.MeQ.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 86 | 44 | 1,527 | 724 | -132.08394 | 41.046 | 298.15 | 0.27 | 11.082 | -3.304 |
S.t.MeW.t.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 43 | 2,857 | 1,258 | -133.80958 | 19.423 | 298.15 | 0.471 | 12.559 | -3.744 |
MeN.I.I.A.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 5 | 79 | 37 | 5,205 | 1,413 | -118.2188 | 26.882 | 298.15 | 0.554 | 13.731 | -4.094 |
C.L.p.G.MeT | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H]2CCCN2C1=O | 5 | 68 | 33 | 2,238 | 966 | -105.28395 | 9.772 | 298.15 | 0.635 | 11.846 | -3.532 |
V.p.S.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 3,030 | 1,544 | -120.09315 | 43.546 | 298.15 | 0.652 | 11.162 | -3.328 |
I.C.Y.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 47 | 3,808 | 2,725 | -143.48353 | 9.584 | 298.15 | 0.92 | 13.25 | -3.95 |
P.i.P.p.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 37 | 2,611 | 720 | -114.96134 | 16.075 | 298.15 | 0.772 | 13.222 | -3.942 |
P.W.Q.A.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 47 | 720 | 428 | -139.73286 | 31.665 | 298.15 | 0.734 | 8.304 | -2.476 |
T.S.C.Q.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 35 | 1,349 | 798 | -113.76385 | 21.57 | 298.15 | 0.779 | 10.017 | -2.986 |
MeI.A.A.Mes.Mey | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 80 | 39 | 3,190 | 559 | -122.00403 | 21.28 | 298.15 | 0.404 | 14.109 | -4.207 |
Y.N.T.f.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 3,995 | 2,415 | -140.23075 | 21.791 | 298.15 | 0.558 | 12.117 | -3.613 |
Y.L.T.y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 94 | 47 | 4,626 | 3,071 | -144.14597 | 32.092 | 298.15 | 0.629 | 12.967 | -3.866 |
C.A.N.N.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 59 | 32 | 581 | 325 | -102.55234 | 37.543 | 298.15 | 0.491 | 7.958 | -2.373 |
P.F.T.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 44 | 924 | 189 | -132.73096 | 41.422 | 298.15 | 0.355 | 11.001 | -3.28 |
A.C.MeN.T.Mey | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 1,832 | 367 | -125.42431 | 73.759 | 298.15 | 0.467 | 9.449 | -2.817 |
I.n.N.T.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 80 | 39 | 5,755 | 3,731 | -125.53922 | 30.599 | 298.15 | 0.67 | 12.858 | -3.834 |
W.T.S.f.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 91 | 47 | 2,913 | 1,261 | -141.4599 | 31.536 | 298.15 | 0.432 | 12.288 | -3.664 |
V.P.C.W.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 41 | 1,414 | 672 | -124.74737 | 12.737 | 298.15 | 0.681 | 11.884 | -3.543 |
F.Q.W.MeQ.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 49 | 1,238 | 642 | -146.3235 | 20.049 | 298.15 | 0.574 | 10.854 | -3.236 |
s.A.A.MeL.n | CC(C)C[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 67 | 33 | 1,342 | 215 | -106.37371 | 28.938 | 298.15 | 0.33 | 11.861 | -3.536 |
Y.V.s.F.N | CC(C)[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](CO)NC1=O | 5 | 82 | 44 | 1,019 | 550 | -133.89708 | 44.624 | 298.15 | 0.538 | 8.909 | -2.656 |
G.I.G.F.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 69 | 34 | 2,389 | 1,105 | -104.36318 | 23.27 | 298.15 | 0.609 | 12.537 | -3.738 |
Q.L.I.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 43 | 2,657 | 1,321 | -132.02375 | 27.676 | 298.15 | 0.465 | 12.913 | -3.85 |
G.N.w.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 48 | 1,997 | 1,201 | -141.23584 | 8.908 | 298.15 | 0.744 | 11.66 | -3.476 |
Met.Mei.I.G.Met | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 82 | 37 | 4,287 | 478 | -119.76715 | 15.594 | 298.15 | 0.243 | 15.043 | -4.485 |
G.Y.F.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 86 | 43 | 5,486 | 2,955 | -129.66478 | 9.403 | 298.15 | 1.1 | 14.757 | -4.4 |
a.C.Y.a.MeT | C[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 36 | 2,354 | 943 | -112.59229 | 25.484 | 298.15 | 0.446 | 11.153 | -3.325 |
Q.c.S.S.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 5 | 61 | 33 | 333 | 331 | -107.43108 | 13.491 | 298.15 | 1.106 | 7.687 | -2.292 |
G.Q.Q.MeY.Mew | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 92 | 50 | 2,711 | 1,679 | -150.4012 | 12.976 | 298.15 | 0.853 | 12.422 | -3.704 |
q.C.MeC.q.MeC | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CS | 5 | 73 | 38 | 1,900 | 1,141 | -121.71515 | 15.803 | 298.15 | 0.723 | 9.953 | -2.968 |
G.W.Q.N.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 41 | 142 | 142 | -125.18291 | 30.47 | 298.15 | 0.653 | 4.55 | -1.357 |
N.S.MeL.F.MeA | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 80 | 40 | 3,793 | 1,145 | -124.42892 | 6.174 | 298.15 | 0.61 | 14.517 | -4.328 |
C.T.Q.T.L | 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@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 37 | 1,506 | 658 | -120.02656 | 38.132 | 298.15 | 0.472 | 10.767 | -3.21 |
I.F.Q.s.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 707 | 319 | -118.09442 | 28.075 | 298.15 | 0.659 | 9.308 | -2.775 |
G.Mey.P.C.W | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 44 | 1,584 | 988 | -130.14842 | 7.283 | 298.15 | 1.147 | 11.803 | -3.519 |
Y.Men.F.F.s | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 5 | 89 | 49 | 3,144 | 1,696 | -145.61503 | 8.7 | 298.15 | 1.381 | 13.022 | -3.883 |
P.Q.W.A.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 49 | 1,166 | 821 | -143.39688 | 10.621 | 298.15 | 1.133 | 10.432 | -3.11 |
C.L.Y.F.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 42 | 5,913 | 3,009 | -126.57884 | 6.809 | 298.15 | 0.96 | 14.687 | -4.379 |
W.f.N.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 49 | 705 | 405 | -147.23039 | 37.226 | 298.15 | 0.778 | 8.128 | -2.423 |
G.Mef.A.Y.W | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 47 | 1,915 | 949 | -136.46396 | 29.216 | 298.15 | 0.722 | 11.478 | -3.422 |
Mev.MeG.A.G.Meq | CC(C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 66 | 32 | 1,663 | 147 | -102.29982 | 48.453 | 298.15 | 0.442 | 12.239 | -3.649 |
S.MeS.A.V.MeT | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 68 | 33 | 2,713 | 744 | -108.00481 | 54.864 | 298.15 | 0.487 | 12.3 | -3.667 |
C.i.I.s.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 35 | 5,742 | 3,247 | -112.62471 | 26.377 | 298.15 | 0.692 | 12.989 | -3.873 |
S.T.F.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 81 | 41 | 3,475 | 1,439 | -128.49235 | 5.153 | 298.15 | 0.567 | 13.526 | -4.033 |
I.Q.Mei.Mel.Y | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 101 | 47 | 4,984 | 1,114 | -146.60524 | 24.633 | 298.15 | 0.46 | 14.31 | -4.267 |
L.F.Meq.Q.S | CC(C)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](Cc2ccccc2)NC1=O | 5 | 87 | 44 | 2,253 | 1,058 | -137.25924 | 0.749 | 298.15 | 0.538 | 11.529 | -3.437 |
Q.T.W.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 49 | 1,744 | 551 | -147.06697 | 16.857 | 298.15 | 0.504 | 13.146 | -3.92 |
MeG.MeY.Q.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C1=O | 5 | 84 | 43 | 2,878 | 1,043 | -134.10622 | 32.343 | 298.15 | 0.428 | 11.637 | -3.47 |
I.N.S.V.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 44 | 2,068 | 962 | -135.33805 | 54.104 | 298.15 | 0.336 | 10.99 | -3.277 |
Mef.P.Mef.Y.G | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 88 | 47 | 3,164 | 1,248 | -137.20977 | 26.115 | 298.15 | 0.582 | 11.891 | -3.545 |
Met.W.N.Y.P | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 90 | 49 | 2,120 | 1,293 | -146.96241 | 15.491 | 298.15 | 0.843 | 11.771 | -3.51 |
Mel.P.N.T.Mes | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 78 | 38 | 4,268 | 1,574 | -122.09016 | 16.939 | 298.15 | 0.598 | 12.701 | -3.787 |
Q.MeF.Q.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 93 | 47 | 1,708 | 620 | -146.02368 | 33.71 | 298.15 | 0.332 | 11.004 | -3.281 |
W.q.N.A.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 87 | 45 | 2,038 | 1,089 | -137.77158 | 24.737 | 298.15 | 0.407 | 12.098 | -3.607 |
MeF.MeN.Mes.MeL.T | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 90 | 44 | 4,309 | 1,169 | -137.98897 | 23.364 | 298.15 | 0.315 | 13.341 | -3.978 |
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