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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.G.S.F | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 4 | 58 | 32 | 359 | 183 | -94.64403 | 33.337 | 298.15 | 0.859 | 7.814 | -2.33 |
G.F.Mec.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 61 | 33 | 1,192 | 458 | -96.99284 | 15.739 | 298.15 | 0.76 | 11.153 | -3.325 |
S.T.MeL.MeY | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 71 | 35 | 4,725 | 1,072 | -110.06579 | 10.317 | 298.15 | 0.581 | 13.93 | -4.153 |
MeW.MeW.Y.Mef | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 98 | 54 | 4,665 | 1,332 | -152.58554 | 44.733 | 298.15 | 0.681 | 12.749 | -3.801 |
t.Q.Mes.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 30 | 1,125 | 310 | -97.60375 | 72.011 | 298.15 | 0.341 | 9.556 | -2.849 |
Q.C.Mey.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 63 | 34 | 1,609 | 1,058 | -106.24161 | 14.642 | 298.15 | 0.813 | 10.102 | -3.012 |
a.G.Q.T | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 48 | 25 | 636 | 158 | -80.86849 | 52.103 | 298.15 | 0.554 | 7.516 | -2.241 |
P.a.Q.G | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 48 | 25 | 237 | 105 | -78.96093 | 18.292 | 298.15 | 0.866 | 8.461 | -2.522 |
MeT.Mev.Q.F | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 73 | 36 | 3,137 | 510 | -111.59073 | 27.454 | 298.15 | 0.855 | 12.117 | -3.613 |
A.N.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 26 | 845 | 116 | -83.21729 | 33.325 | 298.15 | 0.517 | 10.135 | -3.022 |
P.A.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 574 | 126 | -88.46449 | 40.99 | 298.15 | 0.472 | 9.898 | -2.951 |
N.Mev.T.N | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 31 | 709 | 121 | -100.03291 | 91.154 | 298.15 | 0.171 | 8.403 | -2.505 |
A.F.V.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 69 | 35 | 2,050 | 253 | -103.25045 | 34.055 | 298.15 | 0.345 | 13.094 | -3.904 |
Q.C.t.F | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 1,351 | 677 | -102.17174 | 38.684 | 298.15 | 0.717 | 7.851 | -2.341 |
A.Q.Mes.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 1,070 | 388 | -102.99947 | 30.995 | 298.15 | 0.412 | 9.207 | -2.745 |
MeW.I.Y.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 88 | 47 | 4,695 | 2,118 | -137.20017 | 11.522 | 298.15 | 0.895 | 14.172 | -4.225 |
V.A.N.Met | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,694 | 235 | -90.36827 | 40.633 | 298.15 | 0.387 | 11.183 | -3.334 |
F.V.P.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 36 | 1,400 | 294 | -105.40845 | 20.591 | 298.15 | 0.62 | 11.531 | -3.438 |
G.c.c.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H](CS)N1 | 4 | 43 | 23 | 629 | 614 | -72.61836 | 3.382 | 298.15 | 0.618 | 8.8 | -2.624 |
Mew.L.T.A | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 4,466 | 1,091 | -106.50426 | 10.152 | 298.15 | 0.577 | 14.566 | -4.343 |
Q.T.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 2,373 | 1,168 | -112.50267 | 22.05 | 298.15 | 0.613 | 11.179 | -3.333 |
I.L.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 2,042 | 385 | -87.03934 | 27.54 | 298.15 | 0.538 | 12.915 | -3.851 |
Met.Y.MeQ.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 37 | 5,736 | 1,319 | -116.56631 | 28.605 | 298.15 | 0.627 | 13.166 | -3.926 |
l.L.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 74 | 33 | 7,135 | 3,139 | -105.30519 | 43.852 | 298.15 | 0.669 | 14.731 | -4.392 |
i.i.P.Y | 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)NC1=O | 4 | 73 | 35 | 4,878 | 1,732 | -107.2621 | 16.169 | 298.15 | 0.592 | 13.248 | -3.95 |
C.f.s.P | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 4 | 56 | 30 | 821 | 570 | -91.49376 | 16.43 | 298.15 | 1.015 | 8.366 | -2.494 |
MeQ.A.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 63 | 30 | 3,120 | 586 | -96.69234 | 33.054 | 298.15 | 0.521 | 12.737 | -3.797 |
Y.L.MeY.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 40 | 4,856 | 1,876 | -121.80275 | 8.028 | 298.15 | 0.531 | 14.257 | -4.251 |
A.G.y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 59 | 33 | 559 | 240 | -98.73678 | 9.296 | 298.15 | 0.555 | 10.141 | -3.023 |
V.S.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 2,153 | 488 | -87.11602 | 7.673 | 298.15 | 0.685 | 12.492 | -3.724 |
C.f.C.S | O=C1N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 53 | 29 | 835 | 562 | -89.41529 | 4.891 | 298.15 | 0.783 | 9.997 | -2.981 |
Mec.I.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 3,031 | 602 | -100.09613 | 13.204 | 298.15 | 0.648 | 13.362 | -3.984 |
MeS.P.Meq.Mef | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 36 | 3,441 | 793 | -110.58139 | 9.186 | 298.15 | 0.573 | 13.278 | -3.959 |
I.T.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 31 | 2,973 | 1,074 | -99.86601 | 34.855 | 298.15 | 0.634 | 12.706 | -3.788 |
A.T.V.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,147 | 255 | -100.17402 | 39.276 | 298.15 | 0.522 | 11.799 | -3.518 |
Q.MeA.Y.W | C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 75 | 41 | 828 | 349 | -121.56941 | 42.624 | 298.15 | 0.561 | 8.814 | -2.628 |
MeL.T.F.P | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 70 | 34 | 3,628 | 592 | -104.08742 | 15.146 | 298.15 | 0.588 | 13.644 | -4.068 |
P.Mei.T.MeC | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 64 | 30 | 3,354 | 649 | -95.60492 | 20.428 | 298.15 | 0.612 | 13.557 | -4.042 |
V.W.N.Met | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,232 | 434 | -113.00201 | 73.076 | 298.15 | 0.229 | 9.554 | -2.848 |
Met.Y.Met.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 40 | 3,932 | 734 | -122.70342 | 12.417 | 298.15 | 0.586 | 14.625 | -4.36 |
N.MeG.S.N | CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C1=O | 4 | 49 | 27 | 155 | 59 | -87.36425 | 72.888 | 298.15 | 0.471 | 4.389 | -1.309 |
I.MeG.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 32 | 4,463 | 804 | -97.85982 | 28.139 | 298.15 | 0.382 | 14 | -4.174 |
N.q.A.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 32 | 1,641 | 781 | -102.46141 | 36.445 | 298.15 | 0.977 | 9.644 | -2.875 |
A.MeF.MeS.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 61 | 32 | 1,283 | 199 | -98.91855 | 41.546 | 298.15 | 0.525 | 11.151 | -3.325 |
p.S.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 4 | 68 | 35 | 2,576 | 1,642 | -105.4922 | 7.106 | 298.15 | 0.628 | 11.721 | -3.495 |
P.A.V.f | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 848 | 82 | -90.52384 | 36.99 | 298.15 | 0.437 | 10.61 | -3.163 |
W.L.T.Men | CC(C)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)O)NC1=O | 4 | 74 | 38 | 4,008 | 2,029 | -116.16362 | 26.112 | 298.15 | 0.801 | 12.815 | -3.821 |
Mew.Mec.Mew.P | 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]1CS | 4 | 82 | 44 | 2,990 | 730 | -127.30093 | 15.633 | 298.15 | 0.875 | 13.163 | -3.924 |
W.t.N.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 41 | 2,324 | 1,510 | -122.46474 | 7.521 | 298.15 | 1.043 | 12.19 | -3.634 |
p.Mey.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 82 | 38 | 6,864 | 613 | -116.75477 | 22.238 | 298.15 | 0.553 | 15.118 | -4.507 |
W.MeL.P.C | 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)N1C | 4 | 71 | 36 | 3,550 | 1,382 | -107.84404 | 11.167 | 298.15 | 1.065 | 13.163 | -3.924 |
C.Q.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 1,144 | 596 | -83.29522 | 22.794 | 298.15 | 0.831 | 7.907 | -2.358 |
Mev.N.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 75 | 36 | 3,340 | 210 | -110.69306 | 43.354 | 298.15 | 0.244 | 13.746 | -4.098 |
A.q.L.MeC | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C1=O | 4 | 60 | 29 | 4,416 | 1,127 | -92.71613 | 13.907 | 298.15 | 0.851 | 13.238 | -3.947 |
Y.A.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 36 | 1,940 | 517 | -107.32962 | 29.419 | 298.15 | 0.539 | 12.795 | -3.815 |
MeI.S.MeI.l | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 74 | 32 | 4,959 | 931 | -102.86526 | 24.05 | 298.15 | 0.454 | 13.89 | -4.141 |
N.W.G.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 37 | 609 | 472 | -107.98482 | 19.917 | 298.15 | 1.116 | 8.324 | -2.482 |
Q.c.MeT.Mef | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 4 | 68 | 35 | 3,010 | 886 | -108.50197 | 30.616 | 298.15 | 0.368 | 11.052 | -3.295 |
P.F.Y.w | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 44 | 1,626 | 992 | -125.78342 | 4.046 | 298.15 | 0.868 | 12.022 | -3.584 |
i.F.A.MeV | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 32 | 3,474 | 489 | -97.85902 | 27.335 | 298.15 | 0.612 | 13.958 | -4.161 |
Mei.C.q.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 38 | 4,957 | 2,796 | -115.34563 | 10.239 | 298.15 | 0.933 | 13.882 | -4.139 |
Q.G.L.MeC | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 57 | 28 | 2,772 | 823 | -89.5476 | 16.986 | 298.15 | 0.814 | 11.492 | -3.426 |
P.P.S.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 29 | 968 | 176 | -91.34923 | 41.144 | 298.15 | 0.502 | 9.916 | -2.957 |
T.N.Q.s | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 30 | 246 | 126 | -97.76387 | 26.182 | 298.15 | 0.417 | 6.244 | -1.862 |
Y.I.Mes.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 78 | 41 | 2,961 | 1,451 | -122.29955 | 34.332 | 298.15 | 0.701 | 10.782 | -3.215 |
N.L.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 75 | 36 | 4,541 | 1,360 | -110.68727 | 15.519 | 298.15 | 0.517 | 14.277 | -4.257 |
G.W.F.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 65 | 36 | 348 | 259 | -103.64799 | 12.922 | 298.15 | 0.929 | 8.557 | -2.551 |
L.y.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 70 | 34 | 3,140 | 1,080 | -106.00727 | 12.752 | 298.15 | 0.521 | 13.479 | -4.019 |
V.T.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 1,889 | 569 | -109.67318 | 30.332 | 298.15 | 0.581 | 12.575 | -3.749 |
w.y.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 41 | 5,049 | 3,007 | -121.48053 | 12.15 | 298.15 | 1.187 | 13.537 | -4.036 |
MeQ.F.F.MeN | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 77 | 41 | 1,481 | 338 | -122.57681 | 41.4 | 298.15 | 0.565 | 10.706 | -3.192 |
W.MeQ.A.W | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 43 | 2,796 | 1,766 | -125.22845 | 20.872 | 298.15 | 1.245 | 11.645 | -3.472 |
I.MeI.F.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 82 | 40 | 5,217 | 1,322 | -119.99147 | 21.687 | 298.15 | 0.385 | 14.192 | -4.231 |
I.G.L.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 65 | 30 | 3,867 | 936 | -95.79981 | 27.645 | 298.15 | 0.695 | 13.35 | -3.98 |
G.L.L.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 67 | 29 | 4,142 | 653 | -92.46948 | 33.437 | 298.15 | 0.516 | 13.916 | -4.149 |
L.W.F.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 85 | 42 | 5,604 | 2,244 | -123.65777 | 18.13 | 298.15 | 0.729 | 14.876 | -4.435 |
MeW.N.MeG.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C1=O | 4 | 72 | 40 | 901 | 234 | -118.40115 | 39.552 | 298.15 | 0.557 | 9.451 | -2.818 |
Meq.P.L.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 64 | 31 | 2,909 | 1,276 | -98.85414 | 14.912 | 298.15 | 0.528 | 11.056 | -3.296 |
V.N.V.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 2,046 | 504 | -102.299 | 78.284 | 298.15 | 0.371 | 10.551 | -3.146 |
L.MeI.V.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 78 | 36 | 5,985 | 1,301 | -111.43929 | 13.2 | 298.15 | 0.447 | 14.562 | -4.342 |
W.t.T.MeW | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 79 | 43 | 2,630 | 1,149 | -126.87054 | 38.679 | 298.15 | 1.033 | 11.482 | -3.423 |
T.P.MeQ.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 2,721 | 459 | -110.58276 | 11.797 | 298.15 | 0.632 | 14.095 | -4.203 |
MeL.S.A.MeA | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 56 | 26 | 2,077 | 85 | -83.86862 | 48.974 | 298.15 | 0.351 | 12.807 | -3.818 |
S.V.Y.a | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 689 | 154 | -93.33991 | 39.742 | 298.15 | 0.388 | 10.015 | -2.986 |
C.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 5,211 | 1,771 | -89.46318 | 2.406 | 298.15 | 0.854 | 15.509 | -4.624 |
MeV.MeV.S.S | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 60 | 28 | 1,110 | 118 | -91.09407 | 91.911 | 298.15 | 0.167 | 10.279 | -3.065 |
Mef.F.N.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 78 | 43 | 2,744 | 1,044 | -125.54098 | 8.272 | 298.15 | 0.631 | 12.693 | -3.784 |
P.V.MeF.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 35 | 963 | 130 | -106.52064 | 62.688 | 298.15 | 0.298 | 9.529 | -2.841 |
G.S.F.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 4 | 49 | 27 | 209 | 140 | -83.8184 | 42.209 | 298.15 | 0.561 | 4.971 | -1.482 |
A.s.N.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 49 | 26 | 365 | 112 | -84.93443 | 71.706 | 298.15 | 0.545 | 6.851 | -2.043 |
T.C.G.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 208 | 85 | -76.60939 | 23.272 | 298.15 | 0.446 | 6.574 | -1.96 |
G.I.L.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 61 | 27 | 2,360 | 210 | -86.14216 | 40.938 | 298.15 | 0.438 | 13.169 | -3.926 |
S.I.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 33 | 2,243 | 940 | -101.82286 | 10.309 | 298.15 | 0.798 | 12.28 | -3.661 |
F.MeW.Y.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 87 | 46 | 3,598 | 463 | -133.12529 | 36.491 | 298.15 | 0.68 | 13.463 | -4.014 |
V.I.MeW.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 84 | 39 | 6,749 | 994 | -118.26697 | 28.309 | 298.15 | 0.41 | 15.091 | -4.499 |
C.Y.Mel.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 41 | 4,413 | 2,714 | -121.48079 | 9.655 | 298.15 | 0.925 | 13.692 | -4.082 |
F.MeW.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 3,890 | 1,634 | -118.22079 | 5.588 | 298.15 | 0.53 | 13.353 | -3.981 |
T.S.P.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 317 | 165 | -77.42397 | 19.241 | 298.15 | 0.814 | 8.184 | -2.44 |
A.T.L.MeQ | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 63 | 30 | 3,291 | 676 | -96.70142 | 22.884 | 298.15 | 0.796 | 13.443 | -4.008 |
n.I.Mel.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 65 | 30 | 3,526 | 488 | -95.80563 | 21.533 | 298.15 | 0.449 | 13.7 | -4.085 |
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