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.T.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 51 | 25 | 1,650 | 243 | -80.78327 | 34.031 | 298.15 | 0.429 | 11.843 | -3.531 |
c.N.P.MeQ | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H]1CCC(N)=O | 4 | 59 | 31 | 1,051 | 538 | -98.20195 | 24.759 | 298.15 | 0.827 | 7.727 | -2.304 |
y.N.i.W | CC[C@@H](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 | 3,662 | 2,114 | -124.73479 | 9.273 | 298.15 | 0.98 | 13.512 | -4.029 |
G.L.MeV.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 56 | 26 | 1,670 | 123 | -83.05321 | 27.447 | 298.15 | 0.536 | 13.302 | -3.966 |
Met.Mec.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 31 | 3,967 | 959 | -99.94357 | 19.212 | 298.15 | 0.643 | 13.356 | -3.982 |
Meq.Q.N.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 75 | 41 | 969 | 665 | -125.09184 | 13.805 | 298.15 | 0.787 | 8.755 | -2.61 |
I.L.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 32 | 2,205 | 600 | -98.77185 | 10.012 | 298.15 | 0.483 | 13.465 | -4.015 |
I.G.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 66 | 32 | 2,629 | 906 | -98.77148 | 19.672 | 298.15 | 0.546 | 13.277 | -3.959 |
W.n.MeL.Meq | CC(C)C[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 80 | 41 | 3,720 | 1,877 | -124.92696 | 38.013 | 298.15 | 0.408 | 11.318 | -3.374 |
Mec.W.A.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 4 | 70 | 35 | 3,718 | 850 | -105.68368 | 16.54 | 298.15 | 0.618 | 13.841 | -4.127 |
Q.W.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 35 | 1,809 | 1,157 | -105.76366 | 13.272 | 298.15 | 0.841 | 11.194 | -3.337 |
Meq.N.P.Mew | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 75 | 40 | 1,379 | 524 | -120.76084 | 31.225 | 298.15 | 0.952 | 9.87 | -2.943 |
Y.S.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 29 | 599 | 268 | -91.06616 | 34.043 | 298.15 | 0.718 | 8.356 | -2.491 |
Mel.T.V.A | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 62 | 28 | 3,026 | 360 | -90.20801 | 31.551 | 298.15 | 0.29 | 13.628 | -4.063 |
I.t.A.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 57 | 27 | 2,866 | 363 | -87.11978 | 15.359 | 298.15 | 0.491 | 13.495 | -4.023 |
Q.y.G.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 62 | 33 | 1,582 | 664 | -102.99914 | 36.326 | 298.15 | 0.692 | 10.262 | -3.06 |
Mef.Y.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 38 | 2,411 | 603 | -112.65027 | 13.593 | 298.15 | 0.512 | 13.053 | -3.892 |
S.S.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N1 | 4 | 49 | 27 | 199 | 139 | -83.81842 | 48.009 | 298.15 | 0.783 | 5.46 | -1.628 |
MeT.Q.G.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 58 | 30 | 903 | 362 | -96.86421 | 24.592 | 298.15 | 0.736 | 9.618 | -2.868 |
A.MeA.F.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 64 | 34 | 1,472 | 308 | -100.99236 | 19.748 | 298.15 | 0.332 | 12.685 | -3.782 |
C.Men.V.N | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 620 | 131 | -96.04118 | 42.807 | 298.15 | 0.3 | 8.638 | -2.576 |
F.MeF.Y.q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 81 | 44 | 4,085 | 1,693 | -128.71151 | 14.958 | 298.15 | 1.198 | 13.618 | -4.06 |
f.W.P.Mec | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 72 | 39 | 1,540 | 715 | -113.23435 | 7.342 | 298.15 | 0.872 | 11.972 | -3.569 |
q.MeL.q.S | CC(C)C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 33 | 2,288 | 1,218 | -106.36401 | 36.911 | 298.15 | 0.551 | 10.374 | -3.093 |
L.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 31 | 3,242 | 708 | -98.96968 | 18.598 | 298.15 | 0.481 | 13.297 | -3.964 |
I.F.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 74 | 34 | 2,346 | 328 | -104.19687 | 49.778 | 298.15 | 0.363 | 13.264 | -3.955 |
W.L.p.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C1=O | 4 | 73 | 36 | 3,160 | 1,330 | -107.76616 | 12.083 | 298.15 | 0.687 | 13.721 | -4.091 |
T.G.I.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,070 | 212 | -82.86041 | 24.863 | 298.15 | 0.669 | 11.138 | -3.321 |
P.C.MeQ.N | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 59 | 31 | 492 | 232 | -98.20883 | 31.599 | 298.15 | 0.889 | 7.45 | -2.221 |
MeC.F.MeF.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 78 | 42 | 3,798 | 616 | -122.29095 | 8.544 | 298.15 | 0.688 | 14.706 | -4.385 |
i.P.P.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 1,554 | 521 | -103.08371 | 14.237 | 298.15 | 0.788 | 11.606 | -3.46 |
F.Q.A.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 37 | 1,064 | 677 | -110.65543 | 4.141 | 298.15 | 0.695 | 10.031 | -2.991 |
Q.Q.MeS.N | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CO | 4 | 62 | 33 | 510 | 293 | -106.52365 | 19.285 | 298.15 | 0.627 | 7.553 | -2.252 |
P.I.F.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,142 | 297 | -103.35162 | 29.436 | 298.15 | 0.532 | 9.456 | -2.819 |
F.Mey.Q.MeN | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 78 | 42 | 1,627 | 376 | -126.6512 | 13.123 | 298.15 | 0.457 | 11.704 | -3.489 |
MeL.Y.MeN.a | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 4 | 70 | 35 | 3,884 | 350 | -108.43668 | 21.845 | 298.15 | 0.465 | 13.426 | -4.003 |
A.Mew.f.Mew | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 84 | 46 | 1,541 | 270 | -130.45709 | 26.22 | 298.15 | 0.385 | 11.372 | -3.391 |
Y.F.MeS.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 4 | 69 | 37 | 1,566 | 468 | -110.38418 | 9.438 | 298.15 | 0.9 | 11.836 | -3.529 |
Q.P.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 3,336 | 1,815 | -110.59079 | 11.701 | 298.15 | 0.926 | 12.456 | -3.714 |
N.G.Met.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 801 | 105 | -87.20036 | 78.833 | 298.15 | 0.174 | 9.406 | -2.804 |
Y.N.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 116 | 98 | -115.09434 | 29.024 | 298.15 | 0.435 | 5.294 | -1.578 |
MeL.A.t.G | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N1C | 4 | 53 | 25 | 1,755 | 128 | -80.70545 | 25.7 | 298.15 | 0.412 | 13.018 | -3.881 |
MeQ.Y.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 36 | 1,784 | 429 | -110.59615 | 25.202 | 298.15 | 0.41 | 10.16 | -3.029 |
I.I.MeW.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 84 | 39 | 6,139 | 2,203 | -118.2698 | 19.594 | 298.15 | 0.505 | 14.838 | -4.424 |
Q.W.W.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 44 | 183 | 181 | -127.3956 | 25.132 | 298.15 | 0.709 | 5.121 | -1.527 |
W.P.W.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 43 | 2,017 | 670 | -124.05861 | 13.168 | 298.15 | 0.784 | 13.048 | -3.89 |
f.MeT.N.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 71 | 38 | 1,645 | 571 | -113.80771 | 44.969 | 298.15 | 0.567 | 10.547 | -3.145 |
y.MeV.Mef.MeV | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 82 | 40 | 3,675 | 205 | -119.99481 | 30.021 | 298.15 | 0.216 | 15.275 | -4.554 |
W.C.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 34 | 915 | 909 | -102.75531 | 7.381 | 298.15 | 1.004 | 8.545 | -2.548 |
W.G.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 37 | 455 | 312 | -106.07044 | 10.785 | 298.15 | 1.026 | 10.047 | -2.995 |
W.MeQ.MeG.Men | CN1CC(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C1=O | 4 | 71 | 38 | 2,161 | 832 | -115.42435 | 24.305 | 298.15 | 0.631 | 11.313 | -3.373 |
MeC.N.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 70 | 35 | 1,717 | 294 | -107.6017 | 22.514 | 298.15 | 0.433 | 12.439 | -3.709 |
P.T.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 36 | 3,178 | 1,484 | -108.66203 | 13.484 | 298.15 | 0.773 | 12.419 | -3.703 |
F.S.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,048 | 342 | -97.74805 | 30.586 | 298.15 | 0.848 | 10.436 | -3.111 |
Y.S.V.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 70 | 34 | 3,208 | 859 | -106.00351 | 29.896 | 298.15 | 0.528 | 12.985 | -3.872 |
W.Y.Q.c | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 4 | 73 | 41 | 912 | 744 | -121.65012 | 29.516 | 298.15 | 1.34 | 8.291 | -2.472 |
s.Mev.P.s | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N1C | 4 | 55 | 27 | 862 | 181 | -86.92025 | 66.692 | 298.15 | 0.482 | 8.365 | -2.494 |
Mec.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)N(C)C1=O | 4 | 66 | 35 | 1,646 | 631 | -105.5741 | 16.592 | 298.15 | 0.837 | 10.739 | -3.202 |
MeI.w.MeL.P | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 82 | 39 | 6,255 | 1,447 | -117.26203 | 15.419 | 298.15 | 0.772 | 14.559 | -4.341 |
y.G.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 709 | 526 | -96.66254 | 23.512 | 298.15 | 0.852 | 8.461 | -2.523 |
MeC.MeA.N.G | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 48 | 25 | 551 | 48 | -80.04554 | 54.513 | 298.15 | 0.463 | 9.228 | -2.751 |
W.Q.MeF.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 81 | 44 | 1,726 | 1,158 | -130.31416 | 12.076 | 298.15 | 0.847 | 10.599 | -3.16 |
I.Mey.V.l | 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)N(C)C1=O | 4 | 78 | 36 | 6,203 | 1,659 | -111.44368 | 9.692 | 298.15 | 0.538 | 14.877 | -4.436 |
W.i.G.MeT | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 4 | 67 | 34 | 2,330 | 703 | -103.33537 | 26.427 | 298.15 | 0.663 | 12.593 | -3.755 |
L.A.n.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 59 | 28 | 2,147 | 270 | -89.47318 | 23.269 | 298.15 | 0.493 | 12.771 | -3.808 |
L.G.W.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 64 | 33 | 1,497 | 598 | -100.17149 | 15.702 | 298.15 | 0.713 | 12.38 | -3.691 |
Mev.S.S.C | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 52 | 26 | 1,675 | 578 | -84.84264 | 23.257 | 298.15 | 0.426 | 10.72 | -3.196 |
MeV.T.Mew.S | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 71 | 36 | 3,375 | 579 | -110.56593 | 27.997 | 298.15 | 0.356 | 13.381 | -3.99 |
T.T.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,084 | 197 | -84.77242 | 38.104 | 298.15 | 0.398 | 10.807 | -3.222 |
MeY.i.V.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 83 | 42 | 5,606 | 2,639 | -124.5672 | 16.992 | 298.15 | 0.78 | 14.851 | -4.428 |
I.Q.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 32 | 998 | 300 | -102.29954 | 69.821 | 298.15 | 0.346 | 9.39 | -2.8 |
T.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]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 1,341 | 446 | -103.736 | 21.567 | 298.15 | 0.57 | 11.572 | -3.45 |
Y.N.Y.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 1,018 | 602 | -116.89222 | 17.715 | 298.15 | 0.906 | 8.655 | -2.581 |
Met.I.Met.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 67 | 31 | 3,752 | 488 | -101.50592 | 29.163 | 298.15 | 0.587 | 13.533 | -4.035 |
P.Y.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 56 | 30 | 192 | 123 | -90.41479 | 22.984 | 298.15 | 0.756 | 6.833 | -2.037 |
Mes.G.Mev.MeF | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)NCC(=O)N1C | 4 | 63 | 31 | 1,662 | 99 | -95.58659 | 49.33 | 298.15 | 0.219 | 13.051 | -3.891 |
F.N.Mey.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 81 | 44 | 4,085 | 758 | -128.71063 | 22.844 | 298.15 | 0.681 | 11.686 | -3.484 |
L.y.n.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 3,540 | 1,557 | -111.60293 | 13.572 | 298.15 | 0.621 | 13.107 | -3.908 |
Y.I.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 1,945 | 971 | -120.15403 | 15.955 | 298.15 | 0.991 | 12.055 | -3.594 |
W.s.s.s | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 57 | 32 | 406 | 394 | -98.79356 | 24.574 | 298.15 | 1.094 | 6.456 | -1.925 |
L.S.i.l | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 68 | 30 | 3,366 | 797 | -96.53864 | 30.188 | 298.15 | 0.558 | 14.02 | -4.18 |
F.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 2,614 | 743 | -100.01957 | 21.391 | 298.15 | 0.806 | 12.51 | -3.73 |
MeA.MeA.l.MeA | CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 58 | 26 | 2,788 | 28 | -82.97099 | 50.431 | 298.15 | 0.384 | 14.504 | -4.324 |
Q.P.G.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 34 | 145 | 144 | -101.59483 | 39.286 | 298.15 | 0.698 | 4.197 | -1.251 |
F.MeV.V.A | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 65 | 31 | 1,559 | 92 | -94.69757 | 52.631 | 298.15 | 0.181 | 12.899 | -3.846 |
F.I.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 3,853 | 2,416 | -123.81935 | 11.528 | 298.15 | 1.003 | 12.748 | -3.801 |
t.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 42 | 22 | 232 | 57 | -72.10287 | 76.152 | 298.15 | 0.34 | 6.046 | -1.803 |
MeS.Q.Mey.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 38 | 2,520 | 923 | -118.82655 | 31.257 | 298.15 | 0.389 | 12.19 | -3.635 |
F.L.N.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 34 | 2,742 | 644 | -104.35781 | 21.606 | 298.15 | 0.606 | 13.064 | -3.895 |
MeT.W.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 83 | 42 | 5,592 | 1,177 | -124.5571 | 11.653 | 298.15 | 0.585 | 15.165 | -4.521 |
P.A.MeG.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 4 | 58 | 31 | 639 | 235 | -91.93028 | 24.503 | 298.15 | 0.828 | 9.933 | -2.962 |
MeW.p.MeW.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 44 | 918 | 304 | -126.21156 | 25.095 | 298.15 | 0.699 | 9.451 | -2.818 |
Mei.Mes.C.N | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 30 | 2,870 | 863 | -96.77099 | 24.458 | 298.15 | 0.382 | 11.685 | -3.484 |
MeV.MeN.MeN.N | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 67 | 34 | 1,158 | 29 | -108.79676 | 93.163 | 298.15 | 0.15 | 10.763 | -3.209 |
L.Q.T.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 2,354 | 816 | -108.42585 | 36.112 | 298.15 | 0.441 | 11.308 | -3.371 |
A.C.MeG.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 30 | 624 | 219 | -89.85082 | 41.084 | 298.15 | 0.84 | 8.95 | -2.668 |
S.s.N.MeW | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 35 | 731 | 421 | -107.56001 | 30.55 | 298.15 | 0.96 | 7.755 | -2.312 |
N.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 42 | 23 | 297 | 137 | -73.71193 | 29.03 | 298.15 | 0.713 | 7.032 | -2.097 |
i.t.S.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 55 | 27 | 1,115 | 327 | -88.83234 | 35.816 | 298.15 | 0.467 | 9.647 | -2.876 |
T.S.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 29 | 81 | 34 | -93.42791 | 77.817 | 298.15 | 0.352 | 3.859 | -1.151 |
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