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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.MeW.I.T.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 41 | 2,886 | 1,224 | -126.57655 | 25.001 | 298.15 | 0.771 | 13.024 | -3.883 |
N.Q.Mev.S.P | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 75 | 38 | 614 | 167 | -121.36239 | 40.543 | 298.15 | 0.279 | 9.276 | -2.765 |
Mey.n.A.N.C | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 1,948 | 963 | -124.68361 | 22.942 | 298.15 | 0.725 | 10.861 | -3.238 |
N.P.V.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 44 | 1,028 | 405 | -133.43633 | 58.298 | 298.15 | 0.253 | 10.649 | -3.175 |
C.y.MeA.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 1,812 | 775 | -109.4246 | 22.645 | 298.15 | 0.987 | 11.885 | -3.544 |
W.Y.S.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 48 | 747 | 531 | -145.70536 | 25.568 | 298.15 | 0.607 | 8.591 | -2.561 |
N.Mel.Mel.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 96 | 42 | 7,193 | 1,606 | -133.97624 | 43.84 | 298.15 | 0.413 | 14.741 | -4.395 |
MeC.Y.F.p.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 5 | 86 | 46 | 1,661 | 930 | -138.40712 | 11.357 | 298.15 | 0.573 | 11.005 | -3.281 |
Q.A.G.y.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 72 | 39 | 405 | 280 | -121.441 | 32.153 | 298.15 | 0.625 | 7.908 | -2.358 |
L.W.q.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 95 | 46 | 3,927 | 812 | -140.77868 | 58.803 | 298.15 | 0.273 | 13.934 | -4.154 |
MeY.G.V.Mei.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 80 | 39 | 5,108 | 1,422 | -122.00481 | 35.312 | 298.15 | 0.543 | 13.108 | -3.908 |
V.L.F.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 88 | 42 | 4,887 | 2,373 | -129.86371 | 47.587 | 298.15 | 0.324 | 13.485 | -4.021 |
I.G.Y.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 75 | 40 | 1,340 | 953 | -124.60004 | 17.991 | 298.15 | 0.556 | 9.845 | -2.935 |
I.F.Q.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 2,177 | 996 | -140.22716 | 27.718 | 298.15 | 0.587 | 11.87 | -3.539 |
V.T.F.Y.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 2,423 | 971 | -142.29075 | 22.022 | 298.15 | 0.679 | 12.343 | -3.68 |
MeY.I.MeF.W.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 104 | 54 | 3,445 | 1,214 | -159.52703 | 29.015 | 298.15 | 0.348 | 13.331 | -3.975 |
P.V.MeS.MeS.MeF | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 81 | 40 | 1,715 | 176 | -124.14315 | 60.454 | 298.15 | 0.38 | 12.042 | -3.59 |
N.W.P.Mew.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 101 | 53 | 2,433 | 1,137 | -156.05567 | 40.558 | 298.15 | 0.573 | 12.032 | -3.587 |
MeA.Y.A.MeW.W | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 95 | 52 | 3,451 | 1,262 | -150.54266 | 19.638 | 298.15 | 0.878 | 14.054 | -4.19 |
W.A.C.Q.W | C[C@@H]1NC(=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 | 5 | 86 | 48 | 990 | 762 | -141.31855 | 37.542 | 298.15 | 1.168 | 8.043 | -2.398 |
T.V.C.I.W | 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)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 42 | 2,539 | 1,065 | -128.92423 | 42.155 | 298.15 | 0.655 | 12.072 | -3.599 |
W.S.C.MeY.Mec | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 5 | 84 | 46 | 3,366 | 2,098 | -138.46454 | 12.773 | 298.15 | 0.959 | 12.921 | -3.852 |
Met.G.Y.L.Mef | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 87 | 44 | 4,697 | 1,785 | -133.72951 | 28.361 | 298.15 | 0.795 | 13.424 | -4.002 |
A.A.Y.Mey.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 46 | 2,838 | 1,120 | -135.9684 | 29.035 | 298.15 | 0.646 | 12.182 | -3.632 |
N.I.Mei.G.T | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 76 | 36 | 2,777 | 555 | -115.87204 | 10.552 | 298.15 | 0.433 | 12.646 | -3.77 |
N.Mec.MeF.Q.t | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 1,950 | 895 | -134.17297 | 22.768 | 298.15 | 0.588 | 10.836 | -3.231 |
C.L.Met.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 88 | 45 | 4,606 | 2,691 | -136.97816 | 33.182 | 298.15 | 0.859 | 13.215 | -3.94 |
a.C.a.a.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 5 | 51 | 26 | 1,089 | 175 | -83.2293 | 35.041 | 298.15 | 0.667 | 10.707 | -3.192 |
G.f.A.W.Mev | CC(C)[C@@H]1C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 80 | 42 | 2,047 | 519 | -123.83383 | 40.897 | 298.15 | 0.492 | 12.501 | -3.727 |
I.G.F.Y.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 87 | 45 | 4,823 | 2,951 | -136.16054 | 27.335 | 298.15 | 0.821 | 12.653 | -3.772 |
I.Q.c.T.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 34 | 965 | 506 | -109.62479 | 34.371 | 298.15 | 0.504 | 10.2 | -3.041 |
Mew.MeG.V.t.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 86 | 42 | 4,713 | 1,960 | -128.84579 | 18.993 | 298.15 | 0.411 | 13.4 | -3.995 |
G.W.A.MeT.Y | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 79 | 43 | 2,483 | 1,159 | -128.80663 | 14.351 | 298.15 | 0.672 | 12.92 | -3.852 |
y.i.i.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 99 | 48 | 4,376 | 2,336 | -146.41071 | 40.661 | 298.15 | 0.547 | 13.139 | -3.917 |
S.T.C.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 34 | 833 | 428 | -111.41862 | 20.679 | 298.15 | 0.372 | 8.745 | -2.607 |
T.V.G.C.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 55 | 28 | 2,267 | 834 | -90.4548 | 10.664 | 298.15 | 0.875 | 12.13 | -3.617 |
F.L.Y.S.T | 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](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 1,730 | 525 | -134.63424 | 26.713 | 298.15 | 0.542 | 11.813 | -3.522 |
I.F.T.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 41 | 2,604 | 1,269 | -127.67695 | 48.887 | 298.15 | 0.685 | 10.942 | -3.262 |
MeQ.P.C.Q.G | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 5 | 69 | 36 | 1,795 | 1,058 | -114.20386 | 17.049 | 298.15 | 1.17 | 9.618 | -2.868 |
Y.MeV.Y.Meq.MeA | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 48 | 4,508 | 923 | -146.573 | 54.129 | 298.15 | 0.356 | 12.755 | -3.803 |
G.S.C.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 56 | 30 | 802 | 588 | -96.94876 | 13.393 | 298.15 | 0.772 | 8.765 | -2.613 |
Mew.Y.F.Mew.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 116 | 65 | 3,483 | 2,012 | -184.3966 | 21.383 | 298.15 | 0.758 | 12.721 | -3.793 |
V.p.P.MeN.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 78 | 39 | 1,300 | 122 | -122.62332 | 43.956 | 298.15 | 0.448 | 11.575 | -3.451 |
W.A.N.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 43 | 448 | 141 | -131.43888 | 45.764 | 298.15 | 0.429 | 9.533 | -2.842 |
Mef.Y.F.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 88 | 48 | 2,535 | 1,324 | -141.55076 | 18.835 | 298.15 | 0.618 | 12.137 | -3.619 |
G.P.A.MeI.y | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 5 | 74 | 37 | 2,680 | 505 | -113.76648 | 18.157 | 298.15 | 0.692 | 13.262 | -3.954 |
V.Met.Q.P.c | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 75 | 37 | 3,327 | 1,085 | -118.1171 | 54.755 | 298.15 | 0.727 | 10.319 | -3.077 |
Y.Q.S.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 2,093 | 1,056 | -140.22841 | 4.418 | 298.15 | 0.53 | 12.732 | -3.796 |
Q.MeI.L.F.Mev | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 97 | 45 | 10,526 | 2,731 | -139.36484 | 6.269 | 298.15 | 0.579 | 14.501 | -4.323 |
S.L.Met.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 88 | 45 | 2,095 | 1,186 | -139.40458 | 19.939 | 298.15 | 0.444 | 10.83 | -3.229 |
MeG.P.I.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 36 | 611 | 95 | -112.96358 | 44.048 | 298.15 | 0.502 | 9.781 | -2.916 |
C.Mey.L.P.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 41 | 4,213 | 1,331 | -126.59732 | 9.704 | 298.15 | 0.825 | 14.624 | -4.36 |
S.l.MeW.MeF.w | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 104 | 55 | 4,149 | 2,469 | -160.02743 | 29.377 | 298.15 | 0.408 | 12.371 | -3.689 |
C.T.N.MeY.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 46 | 3,377 | 1,723 | -141.21971 | 7.682 | 298.15 | 1.054 | 13.201 | -3.936 |
V.Men.G.Q.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 71 | 37 | 473 | 165 | -118.46859 | 88.788 | 298.15 | 0.182 | 7.392 | -2.204 |
I.G.I.Y.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 40 | 7,715 | 3,595 | -124.27474 | 8.203 | 298.15 | 0.854 | 14.829 | -4.421 |
MeG.L.F.Q.Q | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 42 | 1,142 | 360 | -130.03342 | 20.994 | 298.15 | 0.229 | 11.291 | -3.366 |
a.MeG.G.S.S | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)CN(C)C1=O | 5 | 49 | 26 | 934 | 353 | -84.93571 | 27.24 | 298.15 | 0.786 | 9.584 | -2.858 |
Y.T.N.t.S | 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](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 40 | 785 | 342 | -127.14147 | 12.18 | 298.15 | 0.409 | 10.315 | -3.075 |
Mec.F.V.S.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 38 | 3,126 | 1,421 | -118.0125 | 30.152 | 298.15 | 0.596 | 11.321 | -3.375 |
S.A.G.V.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 68 | 36 | 1,058 | 363 | -109.84062 | 67.343 | 298.15 | 0.587 | 9.297 | -2.772 |
G.V.Meq.W.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 81 | 43 | 1,094 | 490 | -131.43879 | 62.45 | 298.15 | 0.47 | 9.058 | -2.701 |
W.L.Mes.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 89 | 47 | 2,339 | 1,554 | -142.36976 | 23.175 | 298.15 | 0.606 | 11.477 | -3.422 |
Mes.W.V.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 87 | 43 | 4,742 | 2,165 | -132.90539 | 38.91 | 298.15 | 0.413 | 12.764 | -3.806 |
T.N.a.V.S | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 1,201 | 391 | -107.27808 | 58.429 | 298.15 | 0.29 | 8.792 | -2.621 |
y.V.c.L.a | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 5 | 77 | 38 | 4,204 | 2,306 | -118.02891 | 15.412 | 298.15 | 0.743 | 13.526 | -4.033 |
Q.C.W.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 43 | 466 | 271 | -131.24897 | 74.878 | 298.15 | 0.566 | 4.653 | -1.387 |
V.T.P.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 2,133 | 495 | -124.17042 | 30.367 | 298.15 | 0.682 | 12.639 | -3.768 |
C.T.N.a.S | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 60 | 32 | 542 | 216 | -104.18899 | 19.835 | 298.15 | 0.333 | 8.696 | -2.593 |
G.F.C.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 5 | 61 | 32 | 980 | 522 | -98.10794 | 16.766 | 298.15 | 0.806 | 10.822 | -3.227 |
L.C.S.MeC.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 33 | 1,449 | 431 | -107.26722 | 18.29 | 298.15 | 0.636 | 11.014 | -3.284 |
V.I.C.S.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 2,553 | 1,432 | -122.08851 | 24.026 | 298.15 | 0.607 | 11.87 | -3.539 |
C.W.V.G.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 72 | 38 | 1,913 | 1,180 | -116.25578 | 19.676 | 298.15 | 0.795 | 10.655 | -3.177 |
MeN.S.a.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 65 | 33 | 1,245 | 235 | -107.27161 | 46.076 | 298.15 | 0.39 | 11.524 | -3.436 |
P.G.T.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 77 | 38 | 2,050 | 407 | -116.92447 | 46.356 | 298.15 | 0.582 | 11.827 | -3.526 |
I.S.I.Mef.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 94 | 43 | 9,671 | 2,956 | -133.75757 | 13.864 | 298.15 | 0.59 | 15.375 | -4.584 |
MeW.P.MeW.Mec.w | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 5 | 106 | 58 | 3,054 | 1,431 | -165.93507 | 34.918 | 298.15 | 0.919 | 11.477 | -3.422 |
S.I.Meq.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 40 | 2,768 | 1,056 | -128.70074 | 18.429 | 298.15 | 0.509 | 12.114 | -3.612 |
Y.Met.G.V.F | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 3,267 | 896 | -127.39965 | 16.31 | 298.15 | 0.694 | 13.484 | -4.02 |
P.Q.L.S.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 75 | 37 | 758 | 371 | -117.02742 | 23.393 | 298.15 | 0.602 | 9.268 | -2.763 |
Meq.MeS.I.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 40 | 1,249 | 355 | -129.60133 | 55.136 | 298.15 | 0.303 | 10.247 | -3.055 |
L.A.Y.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 91 | 48 | 1,960 | 1,207 | -143.90761 | 22.512 | 298.15 | 0.346 | 10.81 | -3.223 |
S.I.W.L.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 3,332 | 1,907 | -131.0014 | 31.309 | 298.15 | 0.878 | 12.895 | -3.845 |
Mew.MeW.I.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 111 | 54 | 8,450 | 3,201 | -160.0788 | 33.054 | 298.15 | 0.648 | 14.732 | -4.392 |
L.N.F.A.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 44 | 2,384 | 969 | -132.99634 | 13.404 | 298.15 | 0.479 | 12.925 | -3.854 |
i.F.MeW.N.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 49 | 4,261 | 2,381 | -145.15107 | 22.372 | 298.15 | 0.843 | 12.797 | -3.815 |
P.C.C.S.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 64 | 33 | 1,236 | 596 | -106.25693 | 16.265 | 298.15 | 1.063 | 11.3 | -3.369 |
MeQ.G.y.MeQ.G | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 5 | 75 | 40 | 2,032 | 1,064 | -124.59902 | 40.216 | 298.15 | 0.909 | 10.597 | -3.159 |
A.MeL.N.Mew.S | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 5 | 84 | 43 | 4,234 | 1,515 | -132.17039 | 15.4 | 298.15 | 0.609 | 12.226 | -3.645 |
MeC.Mey.P.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 43 | 2,358 | 568 | -133.01666 | 26.397 | 298.15 | 0.504 | 12.653 | -3.772 |
W.Y.MeG.G.MeG | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)NCC1=O | 5 | 72 | 40 | 2,011 | 895 | -118.40806 | 22.354 | 298.15 | 0.827 | 11.488 | -3.425 |
MeL.a.c.c.a | CC(C)C[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](C)C(=O)N1C | 5 | 64 | 31 | 4,256 | 1,755 | -99.13728 | 8.504 | 298.15 | 0.761 | 14.062 | -4.193 |
G.C.P.N.S | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 57 | 31 | 257 | 254 | -99.10576 | 38.527 | 298.15 | 0.85 | 4.744 | -1.414 |
Y.P.T.L.I | 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]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 42 | 1,725 | 489 | -130.50501 | 45.684 | 298.15 | 0.414 | 12.685 | -3.782 |
Mev.MeC.Mev.MeW.F | CC(C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 99 | 49 | 6,291 | 1,101 | -146.07834 | 30.113 | 298.15 | 0.439 | 14.816 | -4.417 |
Mes.MeL.S.T.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 83 | 38 | 4,761 | 1,657 | -123.83737 | 34.263 | 298.15 | 0.421 | 13.665 | -4.074 |
P.T.S.F.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 35 | 843 | 464 | -108.32136 | 23.83 | 298.15 | 0.734 | 8.866 | -2.643 |
Q.P.T.W.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 43 | 911 | 611 | -131.24956 | 23.068 | 298.15 | 1.247 | 9.276 | -2.766 |
A.W.V.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 40 | 2,830 | 1,136 | -121.68954 | 25.216 | 298.15 | 0.917 | 12.423 | -3.704 |
T.T.W.N.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 44 | 867 | 443 | -136.40486 | 33.258 | 298.15 | 0.705 | 8.917 | -2.659 |
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