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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mew.V.Mey.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 100 | 51 | 4,182 | 1,659 | -153.41062 | 38.631 | 298.15 | 0.352 | 12.894 | -3.844 |
Y.y.G.y.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 45 | 2,007 | 1,169 | -133.70964 | 12.441 | 298.15 | 0.902 | 12.472 | -3.718 |
q.q.Y.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 81 | 42 | 1,111 | 539 | -130.93898 | 35.559 | 298.15 | 0.702 | 9.786 | -2.918 |
Mes.L.L.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 37 | 5,596 | 3,084 | -119.77191 | 41.557 | 298.15 | 0.556 | 13.061 | -3.894 |
T.F.I.Q.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 44 | 1,102 | 305 | -137.2718 | 44.868 | 298.15 | 0.458 | 10.757 | -3.207 |
a.a.Mes.P.Q | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H](C)NC1=O | 5 | 65 | 33 | 856 | 203 | -105.36811 | 67.699 | 298.15 | 0.572 | 8.74 | -2.606 |
L.Y.MeI.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 42 | 6,435 | 1,858 | -130.61104 | 8.216 | 298.15 | 0.626 | 15.617 | -4.656 |
l.V.I.N.N | 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](CC(N)=O)NC1=O | 5 | 82 | 39 | 1,977 | 510 | -124.64359 | 56.239 | 298.15 | 0.175 | 12.605 | -3.758 |
C.F.T.N.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 44 | 1,209 | 614 | -133.97899 | 31.765 | 298.15 | 0.799 | 9.318 | -2.778 |
Y.N.y.V.G | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 79 | 43 | 1,745 | 1,052 | -130.74289 | 22.282 | 298.15 | 0.767 | 10.93 | -3.259 |
C.A.G.P.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 53 | 28 | 561 | 317 | -89.4455 | 17.513 | 298.15 | 0.782 | 8.266 | -2.464 |
MeS.MeS.F.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 84 | 41 | 3,201 | 519 | -129.22802 | 55.302 | 298.15 | 0.3 | 12.511 | -3.73 |
Q.p.MeC.MeY.S | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1CS | 5 | 80 | 42 | 2,905 | 1,548 | -130.74001 | 27.296 | 298.15 | 0.626 | 11.445 | -3.412 |
MeQ.I.Mey.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 98 | 51 | 2,362 | 1,167 | -156.23609 | 45.356 | 298.15 | 0.361 | 11.649 | -3.473 |
P.F.G.L.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 41 | 2,485 | 751 | -121.41168 | 9.77 | 298.15 | 0.747 | 13.167 | -3.926 |
V.W.C.N.Y | CC(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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 47 | 3,209 | 2,324 | -140.81855 | 13.724 | 298.15 | 0.833 | 11.972 | -3.569 |
P.Mei.Mec.C.MeW | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 88 | 44 | 5,158 | 1,830 | -133.41695 | 21.833 | 298.15 | 0.593 | 13.466 | -4.015 |
S.i.MeW.I.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 92 | 44 | 1,854 | 679 | -135.17618 | 0.44 | 298.15 | 0.34 | 11.919 | -3.554 |
l.C.f.MeF.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 95 | 46 | 6,785 | 2,119 | -138.33449 | 9.64 | 298.15 | 0.746 | 15.685 | -4.676 |
Q.MeA.MeL.Men.w | CC(C)C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 93 | 47 | 2,080 | 664 | -144.09728 | 54.712 | 298.15 | 0.206 | 12.479 | -3.721 |
Mec.S.C.C.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 69 | 34 | 4,608 | 2,482 | -109.61004 | 10.453 | 298.15 | 0.757 | 13.543 | -4.038 |
Y.c.w.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 2,082 | 1,411 | -131.15363 | 17.851 | 298.15 | 0.589 | 10.636 | -3.171 |
V.A.G.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 60 | 31 | 1,246 | 377 | -94.86349 | 30.106 | 298.15 | 0.704 | 11.967 | -3.568 |
C.V.MeA.N.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 64 | 32 | 2,821 | 502 | -102.38902 | 23.315 | 298.15 | 0.435 | 13.326 | -3.973 |
F.G.C.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 71 | 36 | 2,960 | 1,109 | -111.67834 | 21.85 | 298.15 | 0.859 | 12.653 | -3.772 |
q.P.s.MeS.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 70 | 36 | 1,243 | 711 | -116.66339 | 28.724 | 298.15 | 0.656 | 9.044 | -2.696 |
G.Mey.n.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 75 | 40 | 1,770 | 794 | -124.60495 | 15.255 | 298.15 | 0.617 | 12.021 | -3.584 |
t.Q.MeN.i.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 41 | 1,880 | 821 | -132.04101 | 38.076 | 298.15 | 0.576 | 10.792 | -3.218 |
P.G.Y.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 66 | 36 | 1,374 | 1,127 | -110.76261 | 9.336 | 298.15 | 1.13 | 9.878 | -2.945 |
A.P.P.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 71 | 34 | 829 | 85 | -107.37011 | 28.112 | 298.15 | 0.417 | 11.765 | -3.508 |
G.C.A.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 66 | 31 | 3,131 | 1,349 | -99.05473 | 11.789 | 298.15 | 0.721 | 13.178 | -3.929 |
MeQ.I.T.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 39 | 2,080 | 589 | -126.27633 | 25.425 | 298.15 | 0.38 | 12.664 | -3.776 |
L.I.Mey.L.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 44 | 10,446 | 5,562 | -137.02482 | 33.959 | 298.15 | 0.815 | 14.875 | -4.435 |
T.W.P.MeC.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 83 | 43 | 3,214 | 1,180 | -131.97911 | 29.992 | 298.15 | 0.858 | 12.325 | -3.675 |
MeI.a.N.C.a | CC[C@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N1C | 5 | 67 | 33 | 3,085 | 879 | -105.55572 | 26.229 | 298.15 | 0.623 | 12.514 | -3.731 |
G.V.L.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 4,647 | 1,698 | -117.94542 | 11.485 | 298.15 | 0.824 | 13.813 | -4.118 |
S.T.MeT.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 40 | 1,405 | 489 | -124.31032 | 39.605 | 298.15 | 0.618 | 10.916 | -3.255 |
Y.C.I.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 4,222 | 1,624 | -111.69064 | 17.291 | 298.15 | 0.752 | 13.777 | -4.108 |
C.G.L.F.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 36 | 3,749 | 1,713 | -110.77889 | 12.271 | 298.15 | 0.839 | 13.859 | -4.132 |
W.F.A.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 49 | 2,605 | 1,550 | -142.79999 | 45.144 | 298.15 | 0.533 | 10.818 | -3.226 |
C.A.Q.W.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 38 | 622 | 440 | -115.51918 | 23.38 | 298.15 | 1.034 | 8.536 | -2.545 |
MeW.Y.Q.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 98 | 51 | 3,514 | 1,781 | -154.30741 | 29.626 | 298.15 | 0.658 | 12.905 | -3.848 |
Mev.Mei.a.L.A | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 80 | 35 | 3,029 | 225 | -111.6485 | 52.544 | 298.15 | 0.23 | 14.55 | -4.338 |
V.P.G.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 37 | 1,979 | 370 | -112.85732 | 49.265 | 298.15 | 0.473 | 12.499 | -3.727 |
N.C.S.F.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 45 | 350 | 269 | -134.47511 | 17.858 | 298.15 | 0.87 | 7.715 | -2.3 |
N.I.Y.Q.S | 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](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 1,351 | 859 | -134.99963 | 24.077 | 298.15 | 0.63 | 10.182 | -3.036 |
L.S.Q.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 888 | 466 | -107.27053 | 16.541 | 298.15 | 0.65 | 10.119 | -3.017 |
V.S.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 72 | 33 | 2,490 | 698 | -106.21286 | 45.568 | 298.15 | 0.348 | 12.636 | -3.767 |
y.MeF.C.Y.C | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 87 | 48 | 2,223 | 1,505 | -142.46021 | 15.083 | 298.15 | 0.914 | 12.062 | -3.596 |
C.A.Y.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 78 | 39 | 3,587 | 1,165 | -122.08989 | 12.934 | 298.15 | 0.513 | 13.806 | -4.116 |
Mew.P.a.Mev.MeA | CC(C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N1C | 5 | 83 | 41 | 3,136 | 451 | -123.7681 | 12.978 | 298.15 | 0.381 | 14.671 | -4.374 |
S.Q.W.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 44 | 1,124 | 670 | -134.3321 | 15.879 | 298.15 | 0.691 | 10.338 | -3.082 |
Q.MeQ.q.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 45 | 1,594 | 620 | -143.97101 | 26.536 | 298.15 | 0.44 | 10.658 | -3.178 |
Y.C.MeQ.F.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 83 | 45 | 1,519 | 901 | -137.14069 | 14.876 | 298.15 | 0.699 | 9.994 | -2.98 |
G.G.A.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 51 | 26 | 1,075 | 381 | -83.22145 | 33.776 | 298.15 | 0.73 | 10.83 | -3.229 |
F.V.C.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 40 | 6,047 | 3,432 | -123.44734 | 29.019 | 298.15 | 0.778 | 13.769 | -4.105 |
C.Mel.F.F.N | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 87 | 45 | 3,196 | 1,642 | -135.33366 | 20.937 | 298.15 | 0.447 | 12.409 | -3.7 |
F.s.n.P.t | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 39 | 316 | 114 | -121.16219 | 30.661 | 298.15 | 0.475 | 7.498 | -2.236 |
N.Y.Q.F.MeS | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 5 | 86 | 47 | 1,157 | 632 | -143.55825 | 20.468 | 298.15 | 0.694 | 10.566 | -3.15 |
W.A.G.N.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 75 | 42 | 1,050 | 634 | -123.99324 | 15.962 | 298.15 | 1.017 | 10.614 | -3.164 |
I.F.A.Mef.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](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 45 | 4,116 | 1,827 | -135.25259 | 31.835 | 298.15 | 0.63 | 12.187 | -3.633 |
C.Mey.A.A.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 2,446 | 950 | -108.60512 | 18.826 | 298.15 | 0.785 | 12.243 | -3.65 |
P.Y.Met.T.S | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 77 | 40 | 1,377 | 576 | -125.96714 | 41.85 | 298.15 | 0.87 | 10.692 | -3.188 |
G.T.S.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 65 | 32 | 1,156 | 394 | -102.92987 | 27.159 | 298.15 | 0.649 | 10.71 | -3.193 |
Q.c.V.Y.Y | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 1,971 | 1,362 | -140.32465 | 13.962 | 298.15 | 0.759 | 11.826 | -3.526 |
I.F.G.C.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 3,480 | 2,276 | -123.41015 | 6.058 | 298.15 | 0.971 | 14.064 | -4.193 |
C.P.C.t.S | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 61 | 32 | 733 | 498 | -103.08869 | 10.888 | 298.15 | 0.763 | 9.144 | -2.726 |
W.G.I.w.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 48 | 2,892 | 1,983 | -141.07456 | 35.246 | 298.15 | 0.552 | 12.327 | -3.675 |
S.Q.MeV.MeN.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 40 | 2,038 | 369 | -128.69406 | 65.336 | 298.15 | 0.404 | 11.573 | -3.451 |
Y.Met.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 40 | 5,613 | 2,818 | -125.17452 | 9.382 | 298.15 | 0.893 | 14.309 | -4.266 |
MeL.c.G.C.C | CC(C)C[C@H]1C(=O)N[C@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 62 | 31 | 3,064 | 1,594 | -99.21293 | 8.322 | 298.15 | 0.986 | 13.167 | -3.926 |
MeV.Mey.C.MeY.Y | CC(C)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 99 | 52 | 6,144 | 2,162 | -155.9558 | 8.457 | 298.15 | 1.006 | 14.879 | -4.436 |
V.P.Q.i.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 38 | 4,993 | 1,935 | -121.20163 | 18.424 | 298.15 | 0.8 | 13.6 | -4.055 |
W.N.N.w.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 50 | 443 | 442 | -147.81659 | 8.249 | 298.15 | 1.086 | 8.598 | -2.564 |
MeV.T.Mey.A.G | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 74 | 37 | 2,844 | 510 | -115.6786 | 36.488 | 298.15 | 0.188 | 12.591 | -3.754 |
Q.A.W.W.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 49 | 753 | 269 | -145.30736 | 22.542 | 298.15 | 0.607 | 9.36 | -2.791 |
s.W.A.N.N | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 41 | 261 | 166 | -126.00526 | 30.147 | 298.15 | 0.536 | 6.361 | -1.896 |
G.Q.S.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 68 | 34 | 626 | 311 | -108.53074 | 35.93 | 298.15 | 0.55 | 8.241 | -2.457 |
W.A.N.s.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 45 | 602 | 374 | -135.30668 | 50.552 | 298.15 | 0.781 | 7.532 | -2.246 |
L.Y.MeF.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 105 | 52 | 6,377 | 1,919 | -154.05669 | 26.217 | 298.15 | 0.639 | 15.107 | -4.504 |
S.N.F.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 48 | 363 | 284 | -144.05938 | 45.993 | 298.15 | 0.866 | 5.821 | -1.736 |
L.V.Q.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 1,027 | 343 | -108.72291 | 36.185 | 298.15 | 0.51 | 11.243 | -3.352 |
Q.N.A.Q.I | CC[C@H](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](CCC(N)=O)NC1=O | 5 | 77 | 39 | 431 | 56 | -124.80726 | 43.523 | 298.15 | 0.387 | 9.497 | -2.831 |
S.T.W.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 37 | 785 | 358 | -113.91064 | 33.39 | 298.15 | 0.449 | 9.631 | -2.871 |
G.N.I.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 35 | 2,552 | 1,339 | -112.70692 | 23.116 | 298.15 | 0.412 | 12.482 | -3.722 |
F.G.G.S.W | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CN1 | 5 | 69 | 39 | 530 | 419 | -115.22504 | 16.043 | 298.15 | 0.928 | 8.124 | -2.422 |
F.Mec.Mec.Mec.a | C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 37 | 3,224 | 889 | -114.10331 | 17.42 | 298.15 | 0.696 | 13.361 | -3.984 |
F.C.A.G.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 59 | 32 | 985 | 591 | -99.008 | 44.845 | 298.15 | 0.965 | 8.386 | -2.5 |
W.C.W.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 2,065 | 1,341 | -147.65146 | 17.683 | 298.15 | 0.809 | 10.517 | -3.136 |
C.I.N.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 40 | 2,872 | 2,028 | -124.59858 | 13.994 | 298.15 | 1.081 | 11.893 | -3.546 |
T.G.W.T.N | 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](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 73 | 40 | 832 | 454 | -123.57388 | 28.987 | 298.15 | 0.692 | 9.142 | -2.726 |
W.S.G.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 1,132 | 677 | -125.62869 | 12.806 | 298.15 | 0.75 | 10.155 | -3.028 |
MeW.L.Y.MeS.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](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 49 | 6,981 | 3,678 | -148.70658 | 15.149 | 298.15 | 0.777 | 14.483 | -4.318 |
Q.MeC.W.S.Mec | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 5 | 80 | 43 | 1,289 | 725 | -132.33483 | 30.659 | 298.15 | 0.927 | 9.818 | -2.927 |
V.G.Y.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 68 | 36 | 1,255 | 631 | -111.77492 | 46.134 | 298.15 | 0.725 | 9.976 | -2.974 |
s.S.G.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 59 | 30 | 1,844 | 1,195 | -98.49794 | 16.932 | 298.15 | 0.836 | 10.452 | -3.116 |
S.Mey.Mey.V.P | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 46 | 4,274 | 997 | -139.96623 | 9.863 | 298.15 | 0.836 | 14.404 | -4.295 |
C.A.G.P.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 52 | 27 | 732 | 261 | -85.38263 | 21.474 | 298.15 | 0.584 | 9.146 | -2.727 |
L.G.G.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 5 | 58 | 29 | 1,538 | 799 | -93.6217 | 13.585 | 298.15 | 0.684 | 11.352 | -3.384 |
P.F.MeY.P.Men | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 89 | 47 | 5,229 | 1,791 | -140.46802 | 9.566 | 298.15 | 0.967 | 14.124 | -4.211 |
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