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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.Y.V.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 85 | 46 | 3,857 | 1,699 | -134.03482 | 11.864 | 298.15 | 0.781 | 14.101 | -4.204 |
c.c.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 25 | 1,281 | 829 | -80.94156 | 12.847 | 298.15 | 1.137 | 10.069 | -3.002 |
I.F.Y.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 84 | 45 | 2,206 | 1,032 | -129.95795 | 14.519 | 298.15 | 0.802 | 12.661 | -3.775 |
N.L.F.Met | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 4,813 | 1,501 | -108.42126 | 9.348 | 298.15 | 0.637 | 14.397 | -4.292 |
L.G.V.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 69 | 34 | 3,255 | 841 | -102.43851 | 9.254 | 298.15 | 0.479 | 13.936 | -4.155 |
MeG.MeY.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C1=O | 4 | 64 | 32 | 2,936 | 489 | -99.67011 | 23.254 | 298.15 | 0.801 | 12.851 | -3.832 |
V.P.T.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 1,037 | 212 | -86.11135 | 22.894 | 298.15 | 0.66 | 10.65 | -3.175 |
p.L.p.W | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 71 | 36 | 1,463 | 596 | -106.7594 | 5.411 | 298.15 | 0.814 | 12.653 | -3.772 |
G.V.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 61 | 27 | 2,332 | 157 | -86.14341 | 38.282 | 298.15 | 0.342 | 13.587 | -4.051 |
C.MeN.F.Mew | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 41 | 3,119 | 1,244 | -120.7307 | 17.41 | 298.15 | 0.842 | 12.034 | -3.588 |
V.W.t.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 927 | 340 | -97.00469 | 40.147 | 298.15 | 0.735 | 10.417 | -3.106 |
G.Y.Mef.P | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 824 | 286 | -103.14997 | 18.105 | 298.15 | 0.578 | 10.552 | -3.146 |
Mef.Q.G.S | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 58 | 31 | 1,134 | 449 | -95.75158 | 29.425 | 298.15 | 0.812 | 8.709 | -2.597 |
C.F.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 679 | 551 | -98.9981 | 11.939 | 298.15 | 0.953 | 8.792 | -2.621 |
W.S.G.Y | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 63 | 36 | 850 | 684 | -106.46322 | 7.23 | 298.15 | 0.96 | 9.816 | -2.927 |
Mes.S.MeW.G | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 59 | 32 | 1,073 | 395 | -97.89339 | 15.651 | 298.15 | 0.813 | 10.774 | -3.212 |
Q.MeF.L.N | CC(C)C[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 | 73 | 37 | 3,077 | 1,379 | -114.01704 | 14.053 | 298.15 | 0.519 | 12.246 | -3.651 |
C.F.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 448 | 191 | -86.16933 | 29.109 | 298.15 | 0.695 | 8.339 | -2.486 |
I.A.Met.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 3,125 | 306 | -90.20687 | 36.043 | 298.15 | 0.323 | 12.8 | -3.816 |
C.G.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 756 | 508 | -93.91493 | 7.389 | 298.15 | 0.72 | 9.773 | -2.914 |
W.MeL.C.Met | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 37 | 6,114 | 2,331 | -112.91433 | 6.021 | 298.15 | 0.682 | 15.597 | -4.65 |
L.Met.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 30 | 4,182 | 1,618 | -97.4341 | 10.583 | 298.15 | 0.622 | 13.607 | -4.057 |
T.G.Y.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 69 | 38 | 1,586 | 590 | -112.80168 | 4.867 | 298.15 | 0.722 | 11.624 | -3.466 |
Meq.F.Mes.Mec | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CO | 4 | 68 | 35 | 2,801 | 727 | -108.49466 | 36.712 | 298.15 | 0.712 | 11.491 | -3.426 |
MeN.A.MeT.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 68 | 36 | 2,707 | 491 | -109.83126 | 40.154 | 298.15 | 0.568 | 12.396 | -3.696 |
L.P.F.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 35 | 2,413 | 638 | -106.51418 | 30.511 | 298.15 | 0.804 | 12.377 | -3.69 |
P.C.Mec.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 53 | 27 | 2,840 | 1,156 | -85.36178 | 6.956 | 298.15 | 1.206 | 13.203 | -3.936 |
MeC.p.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 4 | 74 | 37 | 5,230 | 2,147 | -111.00022 | 11.928 | 298.15 | 0.796 | 14.359 | -4.281 |
C.L.N.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,139 | 486 | -90.44169 | 21.367 | 298.15 | 0.893 | 10.423 | -3.108 |
W.A.L.c | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 4 | 64 | 33 | 2,569 | 1,215 | -99.35295 | 6.923 | 298.15 | 0.876 | 13.617 | -4.06 |
N.P.P.s | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 202 | 199 | -88.34345 | 15.526 | 298.15 | 0.898 | 6.71 | -2.001 |
Men.F.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 2,324 | 1,103 | -121.55237 | 19.836 | 298.15 | 1.041 | 11.273 | -3.361 |
MeL.W.G.Q | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 36 | 2,168 | 975 | -108.93418 | 52.325 | 298.15 | 0.815 | 10.156 | -3.028 |
Mec.Q.S.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CS | 4 | 59 | 31 | 630 | 360 | -100.11062 | 26.834 | 298.15 | 0.819 | 7.542 | -2.249 |
I.C.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 53 | 25 | 1,054 | 121 | -79.8863 | 25.185 | 298.15 | 0.559 | 11.435 | -3.409 |
F.Meq.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]1CCC(N)=O | 4 | 78 | 42 | 1,851 | 1,163 | -126.65164 | 33.98 | 298.15 | 1.099 | 9.693 | -2.89 |
C.i.A.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,927 | 292 | -86.22218 | 16.221 | 298.15 | 0.707 | 13.04 | -3.888 |
S.Y.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 32 | 513 | 314 | -99.83091 | 17.789 | 298.15 | 0.709 | 8.559 | -2.552 |
F.MeW.F.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 87 | 48 | 2,681 | 1,019 | -134.4335 | 7.546 | 298.15 | 0.709 | 13.553 | -4.041 |
MeC.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 2,477 | 535 | -86.21358 | 20.842 | 298.15 | 0.654 | 13.298 | -3.965 |
N.G.Mev.Y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 61 | 32 | 972 | 215 | -98.93366 | 49.869 | 298.15 | 0.292 | 9.637 | -2.873 |
c.V.A.MeG | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)CN(C)C(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 939 | 91 | -73.55204 | 78.589 | 298.15 | 0.364 | 10.02 | -2.987 |
C.A.T.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 1,241 | 519 | -93.41748 | 9.107 | 298.15 | 0.596 | 11.52 | -3.435 |
MeS.MeQ.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 64 | 31 | 3,041 | 1,036 | -99.94581 | 14.078 | 298.15 | 0.702 | 12.64 | -3.769 |
G.I.G.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 53 | 27 | 436 | 91 | -82.0267 | 28.876 | 298.15 | 0.521 | 9.953 | -2.968 |
Met.MeW.S.Mes | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 69 | 36 | 1,805 | 619 | -111.45701 | 46.864 | 298.15 | 0.466 | 10.166 | -3.031 |
V.N.T.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 3,168 | 808 | -93.61378 | 36.618 | 298.15 | 0.605 | 12.114 | -3.612 |
Y.G.Q.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 34 | 2,991 | 1,013 | -105.26784 | 17.538 | 298.15 | 0.664 | 11.633 | -3.468 |
V.MeT.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 60 | 30 | 1,665 | 323 | -92.42445 | 43.75 | 298.15 | 0.385 | 11.37 | -3.39 |
A.F.MeT.a | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 1,703 | 163 | -89.26046 | 36.041 | 298.15 | 0.696 | 12.517 | -3.732 |
T.Mel.MeA.MeQ | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 32 | 3,601 | 309 | -103.03377 | 39.71 | 298.15 | 0.321 | 12.901 | -3.846 |
N.MeI.P.a | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 60 | 29 | 1,096 | 88 | -91.62154 | 56.728 | 298.15 | 0.38 | 10.694 | -3.188 |
C.G.G.Mew | CN1C(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 52 | 29 | 301 | 165 | -86.67914 | 18.296 | 298.15 | 0.827 | 8.328 | -2.483 |
F.C.A.y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 1,302 | 458 | -101.07355 | 7.274 | 298.15 | 0.5 | 11.92 | -3.554 |
A.I.W.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 3,159 | 1,192 | -121.90038 | 16.087 | 298.15 | 0.642 | 13.976 | -4.167 |
P.Q.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 1,765 | 525 | -101.13324 | 72.943 | 298.15 | 0.327 | 10.135 | -3.022 |
Q.C.Mev.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 67 | 34 | 2,180 | 712 | -104.43798 | 42.055 | 298.15 | 0.359 | 10.344 | -3.084 |
T.T.Men.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 34 | 2,403 | 751 | -106.15356 | 25.942 | 298.15 | 0.899 | 12.447 | -3.711 |
Men.c.N.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]1CC(N)=O | 4 | 53 | 29 | 238 | 114 | -93.76807 | 40.472 | 298.15 | 0.531 | 5.759 | -1.717 |
W.n.a.MeT | C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 65 | 35 | 1,785 | 587 | -106.66351 | 23.007 | 298.15 | 0.662 | 11.603 | -3.459 |
Q.c.V.N | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 1,281 | 668 | -96.04755 | 21.233 | 298.15 | 0.888 | 9.253 | -2.759 |
N.Y.N.N | NC(=O)C[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 | 63 | 36 | 555 | 448 | -111.92396 | 25.057 | 298.15 | 0.848 | 6.967 | -2.077 |
N.W.S.MeY | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 73 | 41 | 464 | 199 | -122.46745 | 31.562 | 298.15 | 0.448 | 7.351 | -2.192 |
G.L.N.Y | 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 | 1,528 | 588 | -98.93206 | 15.109 | 298.15 | 1.025 | 11.762 | -3.507 |
a.P.Mel.Men | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 63 | 30 | 2,461 | 235 | -94.78975 | 45.125 | 298.15 | 0.613 | 12.86 | -3.834 |
V.I.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 2,953 | 1,363 | -107.76268 | 11.925 | 298.15 | 0.593 | 12.35 | -3.682 |
Q.W.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 1,608 | 1,058 | -131.56209 | 15.475 | 298.15 | 0.756 | 10.604 | -3.161 |
Mev.MeT.s.P | CC(C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 61 | 29 | 1,987 | 201 | -93.25593 | 24.441 | 298.15 | 0.376 | 12.552 | -3.742 |
I.F.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 41 | 2,786 | 1,056 | -120.49444 | 48.457 | 298.15 | 0.738 | 12.348 | -3.682 |
Mev.T.MeA.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 65 | 29 | 3,726 | 99 | -93.37398 | 41.18 | 298.15 | 0.308 | 13.615 | -4.059 |
Mec.C.N.MeA | C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 52 | 27 | 1,515 | 308 | -86.45746 | 24.82 | 298.15 | 0.697 | 11.335 | -3.38 |
P.MeF.Q.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 65 | 34 | 1,308 | 447 | -104.24872 | 13.886 | 298.15 | 0.865 | 10.381 | -3.095 |
S.W.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 620 | 444 | -107.56109 | 43.771 | 298.15 | 0.78 | 6.437 | -1.919 |
S.N.Meq.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 511 | 219 | -100.92864 | 61.322 | 298.15 | 0.598 | 7.34 | -2.188 |
N.F.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 35 | 996 | 390 | -103.40962 | 17.192 | 298.15 | 0.857 | 11.134 | -3.319 |
MeW.Q.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 74 | 38 | 3,838 | 2,218 | -116.16059 | 20.744 | 298.15 | 0.789 | 11.818 | -3.523 |
MeS.Q.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 4 | 57 | 28 | 1,341 | 545 | -90.36057 | 15.714 | 298.15 | 0.488 | 10.812 | -3.224 |
N.L.i.Mew | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 39 | 7,939 | 3,048 | -118.43115 | 20.576 | 298.15 | 0.978 | 14.019 | -4.18 |
P.MeI.L.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 4,022 | 794 | -94.71226 | 16.549 | 298.15 | 0.702 | 13.878 | -4.138 |
G.L.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 67 | 29 | 4,159 | 610 | -92.46865 | 22.657 | 298.15 | 0.416 | 13.885 | -4.14 |
L.t.V.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 63 | 29 | 3,157 | 659 | -94.27427 | 27.836 | 298.15 | 0.425 | 13.109 | -3.909 |
Mey.n.MeA.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 73 | 36 | 3,647 | 596 | -111.59249 | 27.361 | 298.15 | 0.566 | 13.924 | -4.152 |
MeG.MeF.P.a | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C1=O | 4 | 57 | 29 | 321 | 21 | -87.36203 | 63.864 | 298.15 | 0.328 | 9.981 | -2.976 |
P.i.y.Q | 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 | 1,955 | 803 | -110.59205 | 29.718 | 298.15 | 0.723 | 10.404 | -3.102 |
F.Y.V.Meq | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 77 | 40 | 4,055 | 1,836 | -120.15562 | 46.106 | 298.15 | 0.639 | 11.635 | -3.469 |
Mew.A.C.F | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 37 | 2,911 | 1,311 | -107.90193 | 5.946 | 298.15 | 0.72 | 13.761 | -4.103 |
s.s.C.Y | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 54 | 30 | 676 | 513 | -94.30767 | 15.775 | 298.15 | 1.155 | 8.916 | -2.658 |
N.V.Mew.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 74 | 39 | 1,101 | 556 | -118.59719 | 19.999 | 298.15 | 0.255 | 9.56 | -2.85 |
V.Q.W.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 36 | 2,708 | 1,615 | -109.01184 | 11.513 | 298.15 | 0.983 | 11.719 | -3.494 |
Men.w.p.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 72 | 38 | 1,966 | 594 | -115.15874 | 21.987 | 298.15 | 0.626 | 11.579 | -3.452 |
N.W.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 1,906 | 1,170 | -109.82596 | 14.934 | 298.15 | 0.957 | 11.35 | -3.384 |
p.G.Q.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)CNC1=O | 4 | 45 | 24 | 54 | 53 | -75.79047 | 48.846 | 298.15 | 0.709 | 3.8 | -1.133 |
MeV.Men.V.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 2,656 | 423 | -102.29651 | 10.684 | 298.15 | 0.43 | 13.109 | -3.908 |
L.A.Mei.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 71 | 33 | 3,673 | 621 | -101.0273 | 19.785 | 298.15 | 0.424 | 14.573 | -4.345 |
w.C.V.MeA | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 4 | 64 | 33 | 2,850 | 764 | -99.3498 | 57.208 | 298.15 | 0.576 | 11.204 | -3.341 |
C.i.Mef.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 32 | 3,843 | 1,265 | -98.01684 | 8.451 | 298.15 | 0.772 | 13.806 | -4.116 |
L.MeL.A.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 67 | 29 | 3,829 | 326 | -92.47581 | 19.581 | 298.15 | 0.466 | 14.615 | -4.357 |
V.MeQ.Mel.Y | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 79 | 38 | 6,176 | 1,638 | -117.9356 | 20.657 | 298.15 | 1.006 | 15.02 | -4.478 |
L.P.A.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 2,453 | 340 | -100.92785 | 17.325 | 298.15 | 0.644 | 13.732 | -4.094 |
i.MeC.L.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C1=O | 4 | 71 | 31 | 6,339 | 2,221 | -98.88475 | 10.769 | 298.15 | 0.758 | 15.161 | -4.52 |
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