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.G.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 4 | 38 | 20 | 51 | 21 | -62.95998 | 49.774 | 298.15 | 0.089 | 3.866 | -1.153 |
I.F.MeV.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 36 | 3,028 | 1,071 | -110.69078 | 33.185 | 298.15 | 0.442 | 12.08 | -3.602 |
L.P.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 6,420 | 2,233 | -97.79803 | 31.569 | 298.15 | 0.799 | 13.713 | -4.088 |
Mel.G.P.MeW | CC(C)C[C@@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 70 | 35 | 2,686 | 510 | -104.59016 | 12.943 | 298.15 | 0.683 | 14.419 | -4.299 |
W.Mes.Mes.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 4 | 73 | 40 | 2,121 | 884 | -120.02645 | 15.129 | 298.15 | 0.98 | 11.612 | -3.462 |
L.W.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 81 | 38 | 4,100 | 1,472 | -115.10603 | 51.502 | 298.15 | 0.64 | 12.833 | -3.826 |
Y.F.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 35 | 733 | 427 | -104.31902 | 12.125 | 298.15 | 1.013 | 10.31 | -3.074 |
F.MeG.I.MeY | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 73 | 37 | 3,842 | 554 | -110.492 | 12.752 | 298.15 | 0.364 | 14.626 | -4.361 |
MeS.MeW.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 43 | 3,264 | 1,417 | -126.86462 | 21.527 | 298.15 | 0.728 | 12.238 | -3.649 |
C.Y.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 38 | 963 | 592 | -113.90321 | 20.373 | 298.15 | 0.449 | 7.419 | -2.212 |
W.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 3,400 | 1,738 | -120.39579 | 16.526 | 298.15 | 1.409 | 12.867 | -3.836 |
Meq.L.G.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 66 | 32 | 2,128 | 383 | -102.29733 | 14.072 | 298.15 | 0.416 | 12.937 | -3.857 |
T.Mes.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 2,483 | 793 | -103.73242 | 25.948 | 298.15 | 0.785 | 12.31 | -3.67 |
W.I.N.i | 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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 1,983 | 1,142 | -115.2662 | 44.328 | 298.15 | 0.408 | 11.422 | -3.406 |
Q.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,372 | 1,412 | -114.9297 | 14.391 | 298.15 | 0.625 | 10.706 | -3.192 |
t.P.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 71 | 35 | 2,971 | 724 | -108.16285 | 20.513 | 298.15 | 0.589 | 13.184 | -3.931 |
Y.W.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 68 | 37 | 1,553 | 754 | -108.73659 | 20.971 | 298.15 | 0.784 | 11.471 | -3.42 |
T.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 42 | 22 | 241 | 69 | -71.28554 | 30.332 | 298.15 | 0.311 | 7.779 | -2.319 |
V.C.f.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,537 | 342 | -95.67679 | 28.029 | 298.15 | 0.559 | 11.868 | -3.538 |
W.S.Mef.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 78 | 43 | 2,544 | 1,173 | -123.60839 | 21.371 | 298.15 | 1.113 | 11.73 | -3.497 |
MeT.C.Y.MeC | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 63 | 33 | 2,489 | 959 | -102.99244 | 20.877 | 298.15 | 0.777 | 12.718 | -3.792 |
T.I.A.Q | 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](C)NC1=O | 4 | 60 | 29 | 1,535 | 427 | -93.53779 | 52.869 | 298.15 | 0.403 | 10.082 | -3.006 |
A.L.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 36 | 3,810 | 1,896 | -108.93303 | 7.521 | 298.15 | 0.76 | 12.623 | -3.764 |
Y.L.L.l | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 78 | 36 | 5,602 | 2,133 | -111.44357 | 17.044 | 298.15 | 0.691 | 15.424 | -4.599 |
C.I.Mei.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 62 | 28 | 4,166 | 626 | -89.38345 | 13.734 | 298.15 | 0.476 | 13.692 | -4.082 |
P.L.W.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,128 | 612 | -98.26169 | 18.674 | 298.15 | 1.003 | 10.826 | -3.228 |
W.W.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 74 | 40 | 1,798 | 1,208 | -115.56602 | 7.424 | 298.15 | 0.825 | 12.295 | -3.666 |
Y.G.C.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 1,703 | 550 | -92.51942 | 5.806 | 298.15 | 0.72 | 13.298 | -3.965 |
Y.Mec.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 35 | 10,297 | 4,354 | -108.35011 | 11.373 | 298.15 | 0.903 | 15.538 | -4.633 |
V.Mes.A.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 57 | 28 | 1,328 | 227 | -90.3673 | 57.712 | 298.15 | 0.608 | 10.242 | -3.054 |
T.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 28 | 841 | 172 | -90.37152 | 56.805 | 298.15 | 0.441 | 9.878 | -2.945 |
G.I.L.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 56 | 26 | 1,761 | 335 | -83.86906 | 14.38 | 298.15 | 0.615 | 12.055 | -3.594 |
W.a.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,154 | 1,109 | -118.74016 | 22.533 | 298.15 | 0.962 | 11.924 | -3.555 |
P.V.Q.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 338 | 80 | -103.35092 | 24.596 | 298.15 | 0.426 | 9.954 | -2.968 |
Q.Mev.i.Mes | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 69 | 32 | 7,238 | 1,447 | -103.03009 | 26.016 | 298.15 | 0.62 | 13.796 | -4.113 |
N.I.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,086 | 414 | -92.52627 | 16.419 | 298.15 | 0.631 | 10.071 | -3.003 |
T.F.Y.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 42 | 3,515 | 1,075 | -123.11313 | 15.291 | 298.15 | 0.791 | 13.606 | -4.057 |
T.G.Y.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 56 | 31 | 898 | 412 | -96.66622 | 15.666 | 298.15 | 0.89 | 10.224 | -3.048 |
C.MeC.w.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 5,914 | 3,459 | -105.76208 | 9.596 | 298.15 | 1.118 | 13.906 | -4.146 |
q.Q.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 34 | 1,135 | 365 | -108.63861 | 58.092 | 298.15 | 0.321 | 10.881 | -3.244 |
W.G.P.C | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 56 | 31 | 427 | 405 | -92.00544 | 11.374 | 298.15 | 1.081 | 7.941 | -2.368 |
I.MeQ.Y.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 34 | 3,635 | 1,223 | -105.26446 | 13.817 | 298.15 | 0.688 | 13.057 | -3.893 |
N.N.A.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 57 | 29 | 1,203 | 228 | -92.79561 | 29.389 | 298.15 | 0.528 | 10.75 | -3.205 |
F.A.W.MeQ | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 2,947 | 1,494 | -117.48497 | 12.292 | 298.15 | 1.114 | 12.834 | -3.826 |
N.F.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 387 | 139 | -101.08414 | 26.362 | 298.15 | 0.454 | 7.73 | -2.305 |
MeG.W.S.Y | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 66 | 37 | 1,429 | 863 | -109.6311 | 19.134 | 298.15 | 0.707 | 9.212 | -2.747 |
W.Y.V.Y | 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)NC1=O | 4 | 82 | 45 | 2,053 | 806 | -130.87171 | 33.506 | 298.15 | 1.051 | 11.534 | -3.439 |
N.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 30 | 5,000 | 2,072 | -95.87915 | 4.732 | 298.15 | 0.997 | 14.643 | -4.366 |
Meq.V.P.F | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 35 | 2,681 | 561 | -106.51437 | 32.324 | 298.15 | 0.808 | 12.268 | -3.658 |
Y.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,119 | 260 | -89.27252 | 17.061 | 298.15 | 0.41 | 12.1 | -3.608 |
Mei.T.G.a | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C)C(=O)N1C | 4 | 53 | 25 | 1,394 | 84 | -80.70313 | 74.881 | 298.15 | 0.242 | 11.247 | -3.353 |
P.G.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 29 | 420 | 149 | -88.25002 | 17.895 | 298.15 | 0.724 | 9.406 | -2.804 |
V.s.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 34 | 3,255 | 764 | -106.00602 | 20.894 | 298.15 | 0.437 | 13.119 | -3.911 |
W.F.s.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 1,530 | 878 | -112.78957 | 18.514 | 298.15 | 0.949 | 10.088 | -3.008 |
i.MeQ.MeN.I | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 75 | 35 | 3,024 | 428 | -111.79666 | 32.681 | 298.15 | 0.346 | 13.308 | -3.968 |
V.A.W.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 71 | 38 | 1,028 | 293 | -111.9071 | 60.597 | 298.15 | 0.696 | 10.148 | -3.025 |
C.N.Y.S | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 32 | 879 | 734 | -99.90681 | 10.99 | 298.15 | 1.267 | 8.635 | -2.575 |
q.MeF.q.N | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 38 | 1,275 | 684 | -117.35127 | 15.247 | 298.15 | 0.696 | 9.629 | -2.871 |
C.S.C.C | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 44 | 24 | 744 | 707 | -77.76768 | 2.114 | 298.15 | 0.813 | 10.387 | -3.097 |
G.S.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 379 | 147 | -87.19882 | 26.151 | 298.15 | 0.437 | 8.494 | -2.533 |
N.C.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,058 | 318 | -90.44853 | 41.725 | 298.15 | 0.368 | 9.198 | -2.743 |
N.C.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 1,806 | 810 | -101.26726 | 30.327 | 298.15 | 0.642 | 10.259 | -3.059 |
MeQ.S.T.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 62 | 32 | 285 | 42 | -104.09592 | 92.781 | 298.15 | 0.178 | 6.886 | -2.053 |
Mev.N.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 76 | 37 | 3,058 | 239 | -114.76896 | 44.115 | 298.15 | 0.217 | 13.918 | -4.15 |
V.N.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 1,497 | 324 | -101.19155 | 48.82 | 298.15 | 0.478 | 11.629 | -3.467 |
N.T.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 31 | 268 | 88 | -100.93468 | 31.952 | 298.15 | 0.421 | 8.042 | -2.398 |
Y.A.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 35 | 1,007 | 473 | -105.96717 | 15.125 | 298.15 | 0.481 | 10.129 | -3.02 |
G.P.MeA.G | C[C@H]1C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 41 | 21 | 37 | 5 | -66.12814 | 54.393 | 298.15 | 0.073 | 5.821 | -1.736 |
V.S.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,404 | 575 | -104.23473 | 19.808 | 298.15 | 0.661 | 11.376 | -3.392 |
Q.I.Mef.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 36 | 3,283 | 1,006 | -111.58928 | 33.724 | 298.15 | 0.427 | 11.843 | -3.531 |
Y.t.l.Men | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 71 | 36 | 3,718 | 917 | -112.50468 | 19.695 | 298.15 | 0.697 | 12.902 | -3.847 |
I.N.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,374 | 434 | -86.37891 | 30.869 | 298.15 | 0.804 | 11.17 | -3.33 |
I.A.MeG.MeG | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](C)NC1=O | 4 | 49 | 23 | 1,089 | 22 | -73.47425 | 29.039 | 298.15 | 0.275 | 12.787 | -3.813 |
Y.Q.V.P | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 425 | 163 | -107.42918 | 18.235 | 298.15 | 0.286 | 9.84 | -2.934 |
Y.n.T.W | C[C@@H](O)[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 | 73 | 41 | 1,546 | 1,012 | -122.46642 | 36.581 | 298.15 | 1.149 | 9.406 | -2.804 |
MeW.G.MeF.N | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 39 | 689 | 218 | -114.32001 | 37.111 | 298.15 | 0.478 | 9.309 | -2.775 |
G.Q.P.F | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 31 | 180 | 113 | -93.84948 | 68.337 | 298.15 | 0.588 | 4.105 | -1.224 |
I.Y.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,289 | 646 | -102.91705 | 9.769 | 298.15 | 0.677 | 13.116 | -3.911 |
Mew.V.s.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N1C | 4 | 76 | 37 | 3,392 | 879 | -112.82571 | 26.965 | 298.15 | 0.668 | 13.416 | -4 |
C.Mev.C.Q | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 58 | 29 | 2,107 | 825 | -92.79476 | 21.454 | 298.15 | 0.635 | 11.034 | -3.29 |
Mel.q.A.N | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 63 | 31 | 2,263 | 432 | -99.13165 | 39.929 | 298.15 | 0.755 | 11.774 | -3.51 |
Mey.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 56 | 30 | 1,776 | 616 | -93.41167 | 12.195 | 298.15 | 0.616 | 11.487 | -3.425 |
S.q.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,103 | 365 | -94.43523 | 62.637 | 298.15 | 0.689 | 9.283 | -2.768 |
A.I.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 36 | 2,132 | 1,232 | -108.93231 | 18.67 | 298.15 | 0.689 | 11.781 | -3.513 |
Q.P.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 334 | 333 | -107.78835 | 17.151 | 298.15 | 0.644 | 5.662 | -1.688 |
Y.T.V.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 1,771 | 522 | -106.16861 | 23.896 | 298.15 | 0.852 | 11.325 | -3.376 |
S.F.Mef.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 75 | 41 | 2,660 | 1,033 | -119.9431 | 8.301 | 298.15 | 0.605 | 12.477 | -3.72 |
A.MeQ.N.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 37 | 1,213 | 629 | -112.26132 | 17.658 | 298.15 | 0.517 | 9.543 | -2.845 |
C.C.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 43 | 23 | 1,100 | 687 | -73.70628 | 3.311 | 298.15 | 0.791 | 11.605 | -3.46 |
N.Mec.MeF.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CS | 4 | 65 | 35 | 1,359 | 336 | -107.76131 | 42.471 | 298.15 | 0.798 | 9.752 | -2.908 |
A.y.Met.Mey | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 2,949 | 594 | -115.46525 | 19.17 | 298.15 | 0.472 | 13.093 | -3.904 |
Meq.N.MeS.y | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 69 | 37 | 3,370 | 1,419 | -115.82657 | 16.55 | 298.15 | 1.184 | 12.919 | -3.852 |
W.n.W.Mey | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 86 | 49 | 3,223 | 2,084 | -141.03047 | 3.633 | 298.15 | 1.038 | 12.817 | -3.821 |
V.L.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 37 | 2,871 | 754 | -111.94052 | 36.445 | 298.15 | 0.597 | 13.578 | -4.048 |
P.S.P.S | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]12 | 4 | 50 | 26 | 260 | 148 | -82.75336 | 12.61 | 298.15 | 0.68 | 6.393 | -1.906 |
L.f.MeT.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 72 | 34 | 2,629 | 464 | -105.09424 | 14.586 | 298.15 | 0.519 | 13.816 | -4.119 |
C.I.MeG.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O | 4 | 54 | 26 | 1,794 | 635 | -83.94887 | 15.844 | 298.15 | 0.468 | 11.988 | -3.574 |
L.P.L.Meq | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 33 | 5,805 | 1,742 | -104.29128 | 16.841 | 298.15 | 0.806 | 13.098 | -3.905 |
Y.l.V.Q | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 3,975 | 1,766 | -111.60513 | 32.376 | 298.15 | 0.764 | 12.76 | -3.804 |
A.MeY.N.MeC | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 33 | 1,349 | 189 | -102.17938 | 47.372 | 298.15 | 0.295 | 10.109 | -3.014 |
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