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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mef.T.Y.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 2,321 | 385 | -115.45892 | 25.616 | 298.15 | 0.651 | 12.403 | -3.698 |
V.V.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O | 4 | 61 | 27 | 1,682 | 59 | -86.14788 | 46.999 | 298.15 | 0.339 | 12.309 | -3.67 |
V.S.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 757 | 239 | -83.75588 | 33.932 | 298.15 | 0.781 | 9.128 | -2.721 |
L.F.n.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,272 | 611 | -107.68556 | 15.246 | 298.15 | 0.539 | 10.119 | -3.017 |
P.G.MeW.Mev | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 67 | 34 | 1,726 | 252 | -101.42597 | 24.375 | 298.15 | 0.422 | 12.709 | -3.789 |
Y.MeS.Q.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 4 | 63 | 34 | 1,076 | 610 | -107.05951 | 14.29 | 298.15 | 0.702 | 9.778 | -2.915 |
F.q.I.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 73 | 37 | 2,758 | 1,787 | -114.02329 | 22.416 | 298.15 | 0.84 | 11.166 | -3.329 |
F.W.p.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 39 | 1,741 | 967 | -114.0515 | 11.393 | 298.15 | 0.969 | 11.677 | -3.482 |
n.MeS.F.G | CN1C(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 4 | 55 | 30 | 480 | 177 | -92.58003 | 37.925 | 298.15 | 0.673 | 7.739 | -2.307 |
V.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 34 | 2,700 | 920 | -104.35658 | 21.296 | 298.15 | 0.529 | 12.936 | -3.857 |
MeW.F.MeG.MeG | CN1CC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC1=O | 4 | 67 | 36 | 1,245 | 227 | -104.66352 | 24.302 | 298.15 | 0.517 | 12.876 | -3.839 |
S.Mec.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,431 | 1,432 | -106.57725 | 20.37 | 298.15 | 0.918 | 11.33 | -3.378 |
S.W.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 39 | 917 | 473 | -116.86734 | 52.16 | 298.15 | 1.047 | 8 | -2.385 |
Mei.N.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 37 | 5,170 | 1,796 | -114.76692 | 16.543 | 298.15 | 0.637 | 14.303 | -4.265 |
S.N.P.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 27 | 57 | 57 | -86.27707 | 32.465 | 298.15 | 0.485 | 3.861 | -1.151 |
N.P.W.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 76 | 43 | 633 | 622 | -124.22694 | 18.522 | 298.15 | 1.278 | 7.633 | -2.276 |
T.G.F.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 61 | 33 | 549 | 143 | -97.8171 | 22.815 | 298.15 | 0.617 | 9.938 | -2.963 |
S.A.Q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 49 | 26 | 288 | 146 | -84.92923 | 48.946 | 298.15 | 0.387 | 4.899 | -1.46 |
MeC.C.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 54 | 26 | 2,529 | 367 | -83.12477 | 8.967 | 298.15 | 0.612 | 13.848 | -4.129 |
N.MeN.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 28 | 181 | 15 | -89.63539 | 96.307 | 298.15 | 0.081 | 6.889 | -2.054 |
A.V.A.Mec | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,483 | 133 | -76.71994 | 33.919 | 298.15 | 0.352 | 11.978 | -3.571 |
W.MeG.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 31 | 1,435 | 542 | -92.93259 | 28.173 | 298.15 | 0.76 | 11.375 | -3.392 |
N.w.T.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 44 | 2,565 | 1,475 | -129.29656 | 11.255 | 298.15 | 1.04 | 12.189 | -3.634 |
q.Mes.L.MeV | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 69 | 32 | 3,438 | 635 | -103.03618 | 47.451 | 298.15 | 0.439 | 12.603 | -3.758 |
G.I.L.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 32 | 2,513 | 617 | -98.7725 | 9.855 | 298.15 | 0.638 | 13.36 | -3.983 |
Mef.Mef.s.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 37 | 2,522 | 243 | -110.48072 | 61.814 | 298.15 | 0.393 | 12.733 | -3.796 |
T.W.Q.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,111 | 354 | -109.83655 | 43.095 | 298.15 | 0.47 | 9.794 | -2.92 |
L.T.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,061 | 1,064 | -109.33344 | 26.923 | 298.15 | 0.822 | 11.309 | -3.372 |
p.Y.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 76 | 42 | 1,397 | 1,221 | -123.72653 | 25.06 | 298.15 | 1.465 | 9.037 | -2.695 |
A.c.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 787 | 50 | -79.89286 | 37.602 | 298.15 | 0.446 | 11.127 | -3.317 |
Q.T.L.A | 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)NC1=O | 4 | 60 | 29 | 2,173 | 529 | -93.53862 | 35.686 | 298.15 | 0.442 | 10.698 | -3.19 |
P.T.S.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 29 | 1,803 | 297 | -93.25587 | 33.077 | 298.15 | 0.341 | 10.902 | -3.25 |
l.W.Y.N | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 2,541 | 1,660 | -124.73315 | 15.775 | 298.15 | 1.137 | 12.411 | -3.7 |
MeL.MeS.S.V | CC(C)C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 63 | 29 | 2,268 | 258 | -94.26256 | 28.158 | 298.15 | 0.24 | 12.863 | -3.835 |
s.MeY.MeS.F | CN1C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 69 | 37 | 1,760 | 478 | -112.2844 | 28.905 | 298.15 | 0.582 | 10.368 | -3.091 |
Mew.N.MeC.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 41 | 1,499 | 416 | -120.73441 | 18.318 | 298.15 | 0.573 | 11.034 | -3.29 |
Q.W.A.MeQ | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 38 | 1,303 | 715 | -115.4285 | 20.501 | 298.15 | 0.445 | 9.003 | -2.684 |
P.Q.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 30 | 285 | 132 | -94.68669 | 23.89 | 298.15 | 0.828 | 7.804 | -2.327 |
C.S.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,571 | 983 | -86.10689 | 11.398 | 298.15 | 0.982 | 11.973 | -3.57 |
MeN.Q.MeF.Mev | CC(C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 76 | 38 | 3,721 | 712 | -117.17885 | 14.404 | 298.15 | 0.512 | 13.76 | -4.102 |
V.a.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 57 | 29 | 937 | 155 | -89.27792 | 46.253 | 298.15 | 0.243 | 11.259 | -3.357 |
S.S.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 397 | 187 | -86.98616 | 46.913 | 298.15 | 0.652 | 7.249 | -2.161 |
A.W.G.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 32 | 306 | 234 | -96.26564 | 33.583 | 298.15 | 0.942 | 7.508 | -2.238 |
Y.N.S.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 508 | 346 | -101.98912 | 23.304 | 298.15 | 1.028 | 7.718 | -2.301 |
s.S.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 61 | 31 | 1,471 | 631 | -96.4878 | 21.359 | 298.15 | 0.513 | 10.411 | -3.104 |
T.C.S.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 771 | 417 | -83.83888 | 12.288 | 298.15 | 0.933 | 9.476 | -2.825 |
Q.P.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 1,254 | 351 | -97.96666 | 53.724 | 298.15 | 0.345 | 10.075 | -3.004 |
S.N.Y.P | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 298 | 195 | -101.99089 | 14.695 | 298.15 | 0.609 | 7.227 | -2.155 |
N.Q.Mef.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 557 | 134 | -111.7559 | 49.032 | 298.15 | 0.311 | 8.086 | -2.411 |
t.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]([C@H](C)O)NC1=O | 4 | 65 | 33 | 2,332 | 759 | -103.74124 | 41.619 | 298.15 | 0.516 | 12.128 | -3.616 |
n.Y.C.C | NC(=O)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 32 | 1,270 | 1,102 | -99.09038 | 7.776 | 298.15 | 1.174 | 10.348 | -3.085 |
MeN.S.Q.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 32 | 1,203 | 302 | -103.18868 | 51.963 | 298.15 | 0.27 | 10.09 | -3.008 |
F.F.F.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 71 | 39 | 869 | 393 | -112.69988 | 13.261 | 298.15 | 0.705 | 10.242 | -3.054 |
N.Met.Q.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 68 | 36 | 1,816 | 763 | -111.75048 | 14.785 | 298.15 | 0.764 | 11.119 | -3.315 |
S.Mew.S.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 60 | 33 | 1,732 | 1,228 | -101.13711 | 4.46 | 298.15 | 0.789 | 11.008 | -3.282 |
V.T.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 32 | 1,351 | 192 | -98.76548 | 45.41 | 298.15 | 0.36 | 12.105 | -3.609 |
Y.Mey.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 40 | 4,228 | 995 | -121.79874 | 7.951 | 298.15 | 0.708 | 14.682 | -4.377 |
MeQ.W.f.a | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 40 | 4,167 | 1,467 | -117.48924 | 9.438 | 298.15 | 0.74 | 12.789 | -3.813 |
V.L.W.MeN | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 4,328 | 1,804 | -115.26505 | 27.511 | 298.15 | 0.801 | 13.133 | -3.915 |
f.Y.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 67 | 35 | 1,766 | 536 | -104.15932 | 10.622 | 298.15 | 0.526 | 12.889 | -3.843 |
A.I.MeG.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 50 | 24 | 1,725 | 249 | -77.53505 | 38.766 | 298.15 | 0.393 | 11.161 | -3.328 |
Q.Mec.f.MeN | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 68 | 36 | 1,082 | 240 | -110.93061 | 26.174 | 298.15 | 0.402 | 9.752 | -2.907 |
T.I.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 1,466 | 297 | -100.91777 | 20.382 | 298.15 | 0.61 | 12.374 | -3.689 |
L.Y.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 43 | 2,037 | 1,402 | -127.90002 | 15.082 | 298.15 | 0.545 | 10.519 | -3.136 |
MeS.W.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 2,484 | 1,303 | -122.79761 | 21.923 | 298.15 | 0.782 | 12.107 | -3.61 |
p.MeL.T.W | CC(C)C[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)N1C | 4 | 74 | 37 | 2,698 | 779 | -111.8279 | 15.005 | 298.15 | 0.676 | 13.452 | -4.011 |
Mef.A.T.Y | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 36 | 2,142 | 482 | -108.22641 | 14.816 | 298.15 | 0.473 | 13.263 | -3.954 |
Y.A.F.P | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 702 | 256 | -103.15244 | 18.997 | 298.15 | 0.902 | 10.453 | -3.116 |
P.Y.G.W | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 66 | 37 | 303 | 226 | -107.72525 | 20.449 | 298.15 | 0.964 | 7.763 | -2.314 |
V.W.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 2,432 | 959 | -107.76027 | 7.395 | 298.15 | 0.495 | 13.302 | -3.966 |
c.T.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 33 | 1,412 | 1,015 | -101.14625 | 8.019 | 298.15 | 1.21 | 11.247 | -3.353 |
L.MeC.C.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 4 | 55 | 27 | 2,404 | 978 | -87.1918 | 7.565 | 298.15 | 0.698 | 12.97 | -3.867 |
Y.P.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 40 | 924 | 474 | -118.12861 | 20.055 | 298.15 | 0.775 | 9.348 | -2.787 |
MeQ.MeN.Y.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 39 | 2,820 | 326 | -121.26447 | 34.338 | 298.15 | 0.446 | 12.798 | -3.816 |
V.F.C.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 69 | 33 | 3,299 | 605 | -101.10655 | 26.823 | 298.15 | 0.402 | 13.579 | -4.049 |
Q.Q.W.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 44 | 867 | 710 | -131.23024 | 11.284 | 298.15 | 1.04 | 9.198 | -2.742 |
F.V.MeA.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 69 | 35 | 2,058 | 318 | -103.25025 | 31.66 | 298.15 | 0.312 | 12.719 | -3.792 |
I.MeC.c.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 4 | 58 | 28 | 3,502 | 924 | -89.54098 | 17.806 | 298.15 | 0.973 | 13.564 | -4.044 |
A.Y.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 58 | 30 | 1,737 | 446 | -92.51884 | 5.426 | 298.15 | 0.514 | 13.018 | -3.881 |
y.G.L.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 1,522 | 627 | -98.93128 | 11.041 | 298.15 | 0.811 | 11.456 | -3.416 |
T.Q.s.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 31 | 297 | 167 | -100.93421 | 39.946 | 298.15 | 0.515 | 5.733 | -1.709 |
N.Q.MeN.W | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 40 | 493 | 341 | -121.9229 | 22.963 | 298.15 | 0.557 | 6.971 | -2.079 |
P.N.P.S | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 110 | 104 | -88.35494 | 48.156 | 298.15 | 0.867 | 4.357 | -1.299 |
n.C.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 30 | 3,026 | 1,194 | -95.88185 | 19.782 | 298.15 | 0.796 | 13.004 | -3.877 |
S.S.W.P | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 60 | 33 | 283 | 279 | -100.05592 | 36.596 | 298.15 | 1.145 | 5.835 | -1.74 |
A.Mel.y.Mes | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 4 | 67 | 33 | 4,211 | 982 | -102.83416 | 15.452 | 298.15 | 0.616 | 14.092 | -4.201 |
I.C.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 2,261 | 578 | -79.96242 | 8.653 | 298.15 | 0.749 | 13.324 | -3.973 |
T.V.Mes.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 61 | 30 | 1,248 | 326 | -97.60193 | 68.037 | 298.15 | 0.467 | 9.889 | -2.948 |
MeL.MeL.V.T | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 74 | 32 | 5,811 | 470 | -102.87244 | 33.946 | 298.15 | 0.55 | 15.071 | -4.493 |
Y.Mei.A.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 33 | 2,009 | 226 | -100.92679 | 18.685 | 298.15 | 0.438 | 13.553 | -4.041 |
MeA.Y.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 2,419 | 387 | -95.60457 | 24.304 | 298.15 | 0.314 | 13.248 | -3.95 |
G.V.C.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 26 | 924 | 350 | -83.21586 | 38.353 | 298.15 | 0.86 | 8.346 | -2.488 |
n.S.Mev.Y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 65 | 34 | 1,796 | 475 | -106.16648 | 29.333 | 298.15 | 0.443 | 10.611 | -3.164 |
F.W.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 36 | 640 | 351 | -105.55504 | 16.271 | 298.15 | 0.736 | 9.632 | -2.872 |
Mey.Met.Y.MeC | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 40 | 4,778 | 1,903 | -121.87784 | 24.691 | 298.15 | 0.753 | 13.767 | -4.105 |
MeN.F.MeN.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 4 | 65 | 35 | 585 | 108 | -108.58606 | 53.797 | 298.15 | 0.369 | 8.207 | -2.447 |
T.W.Y.S | 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)NC1=O | 4 | 70 | 39 | 854 | 497 | -116.86664 | 45.973 | 298.15 | 1.089 | 8.389 | -2.501 |
T.t.G.Q | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 52 | 27 | 630 | 220 | -88.10112 | 41.997 | 298.15 | 0.412 | 7.47 | -2.227 |
Q.n.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 72 | 34 | 2,815 | 1,101 | -108.63281 | 33.502 | 298.15 | 0.394 | 12.452 | -3.713 |
T.V.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 1,484 | 178 | -90.28754 | 27.902 | 298.15 | 0.498 | 12.292 | -3.665 |
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