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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.L.I.C.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 97 | 47 | 6,189 | 3,195 | -147.59169 | 31.519 | 298.15 | 0.699 | 13.631 | -4.064 |
L.n.Q.MeV.A.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 89 | 43 | 2,741 | 488 | -137.47982 | 54.581 | 298.15 | 0.305 | 12.542 | -3.739 |
I.F.N.S.Meq.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 49 | 2,266 | 720 | -153.33755 | 33.477 | 298.15 | 0.603 | 11.011 | -3.283 |
A.Mev.f.Y.F.f | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 6 | 110 | 58 | 2,260 | 336 | -169.1183 | 21.91 | 298.15 | 0.25 | 14.036 | -4.185 |
MeQ.L.MeC.MeF.MeS.MeF | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C1=O | 6 | 113 | 56 | 7,262 | 2,127 | -171.21902 | 32.911 | 298.15 | 0.559 | 14.051 | -4.189 |
I.P.Q.C.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 86 | 43 | 1,678 | 927 | -137.36319 | 11.834 | 298.15 | 0.703 | 11.168 | -3.33 |
Q.T.S.C.Y.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 49 | 669 | 437 | -155.15671 | 38.039 | 298.15 | 0.763 | 8.035 | -2.396 |
A.T.A.F.t.MeW | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 50 | 1,009 | 85 | -151.14662 | 20.214 | 298.15 | 0.139 | 12.952 | -3.862 |
N.G.G.p.MeQ.F | CN1C(=O)[C@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 6 | 82 | 44 | 602 | 307 | -135.5197 | 27.229 | 298.15 | 0.927 | 9.252 | -2.759 |
P.F.c.Q.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 95 | 49 | 1,290 | 427 | -151.44247 | 42.044 | 298.15 | 0.261 | 10.481 | -3.125 |
MeI.Q.S.V.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 105 | 49 | 2,929 | 411 | -157.36695 | 83.553 | 298.15 | 0.111 | 13.268 | -3.956 |
s.s.MeG.L.G.F | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 78 | 40 | 2,399 | 1,450 | -125.32659 | 25.105 | 298.15 | 0.698 | 11.475 | -3.421 |
Q.I.V.C.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 84 | 41 | 2,192 | 989 | -131.96043 | 42.708 | 298.15 | 0.42 | 11.648 | -3.473 |
Y.W.C.MeI.C.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 103 | 55 | 2,614 | 1,153 | -166.40126 | 19.811 | 298.15 | 0.794 | 12.269 | -3.658 |
Mei.Q.F.V.T.c | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N1C | 6 | 100 | 49 | 2,510 | 278 | -153.18483 | 67.682 | 298.15 | 0.251 | 13.846 | -4.128 |
i.Met.Q.N.w.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 108 | 56 | 2,111 | 956 | -173.84347 | 36.529 | 298.15 | 0.563 | 11.057 | -3.297 |
V.Q.V.c.F.Men | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 6 | 97 | 49 | 4,007 | 1,912 | -152.4445 | 45.156 | 298.15 | 0.611 | 12.012 | -3.581 |
c.L.Mev.N.c.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 93 | 44 | 4,440 | 1,376 | -140.6382 | 42.28 | 298.15 | 0.604 | 13.462 | -4.014 |
MeV.V.a.N.Mes.N | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 6 | 87 | 43 | 900 | 86 | -138.37345 | 96.707 | 298.15 | 0.081 | 11.197 | -3.338 |
N.P.a.I.S.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 6 | 92 | 47 | 2,499 | 782 | -146.66502 | 16.352 | 298.15 | 0.45 | 12.62 | -3.763 |
P.P.Men.MeQ.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 6 | 103 | 49 | 7,148 | 1,867 | -154.45087 | 62.081 | 298.15 | 0.388 | 14.116 | -4.209 |
Y.F.I.C.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 102 | 53 | 2,461 | 1,458 | -160.73848 | 16.353 | 298.15 | 0.861 | 12.224 | -3.645 |
MeL.N.S.W.C.MeF | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 105 | 55 | 2,581 | 1,129 | -166.3079 | 28.994 | 298.15 | 0.468 | 11.665 | -3.478 |
N.MeS.MeV.G.Mev.W | CC(C)[C@H]1C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 97 | 49 | 1,533 | 273 | -151.3371 | 78.838 | 298.15 | 0.241 | 11.88 | -3.542 |
P.N.W.I.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 50 | 1,096 | 482 | -152.76666 | 9.531 | 298.15 | 0.787 | 11.67 | -3.479 |
C.L.Y.F.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 53 | 3,178 | 1,292 | -161.7496 | 33.625 | 298.15 | 0.377 | 12.611 | -3.76 |
I.Y.Y.I.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 56 | 4,470 | 1,422 | -172.08081 | 40.27 | 298.15 | 0.334 | 13.963 | -4.163 |
G.T.Q.G.P.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 79 | 42 | 71 | 37 | -129.92961 | 45.577 | 298.15 | 0.181 | 5.725 | -1.707 |
C.V.MeI.Q.G.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 89 | 42 | 3,714 | 455 | -134.22569 | 52.745 | 298.15 | 0.582 | 12.362 | -3.686 |
L.G.S.I.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 91 | 41 | 6,576 | 3,119 | -131.71205 | 35.44 | 298.15 | 0.495 | 13.722 | -4.091 |
P.W.S.P.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 50 | 3,590 | 1,967 | -152.32648 | 33.337 | 298.15 | 0.569 | 11.897 | -3.547 |
n.Y.N.T.n.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 87 | 48 | 826 | 379 | -151.17567 | 14.937 | 298.15 | 0.411 | 10.894 | -3.248 |
MeF.W.P.Q.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 99 | 53 | 772 | 279 | -158.89014 | 22.718 | 298.15 | 0.556 | 10.549 | -3.145 |
F.A.Men.N.Mew.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 109 | 60 | 1,528 | 538 | -178.13076 | 28.557 | 298.15 | 0.522 | 11.993 | -3.576 |
T.Q.MeC.MeC.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 97 | 46 | 3,150 | 1,171 | -147.87448 | 30.674 | 298.15 | 0.62 | 12.061 | -3.596 |
Q.C.P.G.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 80 | 42 | 408 | 405 | -132.37015 | 16.022 | 298.15 | 1.125 | 7.407 | -2.209 |
L.C.L.I.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O | 6 | 85 | 39 | 3,225 | 1,325 | -124.55826 | 21.617 | 298.15 | 0.394 | 12.855 | -3.833 |
Mec.Mef.T.F.Y.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 116 | 63 | 3,026 | 1,276 | -184.17325 | 28.837 | 298.15 | 0.46 | 12.174 | -3.63 |
t.C.t.N.Y.P | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 88 | 47 | 1,328 | 855 | -147.652 | 34.795 | 298.15 | 0.939 | 9.607 | -2.864 |
A.T.F.P.C.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 79 | 41 | 1,210 | 426 | -126.6796 | 17.685 | 298.15 | 0.53 | 11.353 | -3.385 |
A.T.P.V.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 87 | 41 | 2,372 | 737 | -131.61032 | 48.945 | 298.15 | 0.38 | 12.234 | -3.647 |
L.Y.MeS.MeS.W.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 56 | 3,226 | 1,287 | -171.20425 | 23.488 | 298.15 | 0.578 | 12.543 | -3.74 |
T.MeS.T.Meq.Y.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 97 | 50 | 2,316 | 1,009 | -157.96384 | 48.99 | 298.15 | 0.602 | 11.32 | -3.375 |
P.F.N.T.A.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 83 | 44 | 619 | 230 | -136.34277 | 72.014 | 298.15 | 0.435 | 7.619 | -2.272 |
W.MeQ.MeQ.S.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 114 | 59 | 2,537 | 725 | -179.06128 | 55.073 | 298.15 | 0.516 | 11.875 | -3.54 |
Y.T.L.A.P.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 98 | 50 | 2,490 | 1,174 | -151.8964 | 23.821 | 298.15 | 0.595 | 12.434 | -3.707 |
Y.L.MeY.T.MeY.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 112 | 58 | 2,928 | 1,023 | -175.94794 | 33.956 | 298.15 | 0.365 | 12.892 | -3.844 |
MeL.G.F.Q.Y.A | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 6 | 97 | 50 | 2,791 | 1,212 | -152.16738 | 40.106 | 298.15 | 0.493 | 12.289 | -3.664 |
Y.S.MeT.c.c.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 85 | 45 | 871 | 398 | -143.13923 | 23.523 | 298.15 | 0.653 | 10.571 | -3.152 |
Q.L.C.Q.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 97 | 47 | 1,540 | 335 | -151.13315 | 53.883 | 298.15 | 0.37 | 13.097 | -3.905 |
S.A.f.A.Q.MeY | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 92 | 49 | 609 | 157 | -149.90437 | 32.871 | 298.15 | 0.341 | 10.298 | -3.07 |
C.Mec.Mec.F.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 44 | 2,740 | 897 | -137.34171 | 16.585 | 298.15 | 0.552 | 11.649 | -3.473 |
I.G.Y.p.G.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 88 | 45 | 1,225 | 522 | -139.43651 | 34.409 | 298.15 | 0.394 | 10.058 | -2.999 |
Q.P.A.S.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 82 | 41 | 1,244 | 437 | -131.76864 | 26.647 | 298.15 | 0.519 | 10.91 | -3.253 |
MeG.L.I.c.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC1=O | 6 | 88 | 40 | 4,309 | 937 | -127.72919 | 41.934 | 298.15 | 0.531 | 13.795 | -4.113 |
F.T.A.W.Men.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 52 | 1,786 | 671 | -157.6288 | 46.853 | 298.15 | 0.478 | 11.03 | -3.289 |
Mec.T.MeG.i.I.Y | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 97 | 47 | 3,824 | 1,227 | -147.59583 | 20.275 | 298.15 | 0.533 | 14.497 | -4.322 |
Mel.Mel.G.V.G.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1C | 6 | 96 | 42 | 7,103 | 1,339 | -133.97281 | 42.21 | 298.15 | 0.363 | 14.586 | -4.349 |
Mef.l.Y.L.A.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 106 | 52 | 4,005 | 1,943 | -159.23933 | 24.668 | 298.15 | 0.543 | 13.878 | -4.138 |
V.MeA.S.p.L.W | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 48 | 2,602 | 832 | -147.00594 | 26.505 | 298.15 | 0.358 | 12.49 | -3.724 |
L.G.N.G.I.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 77 | 38 | 1,948 | 753 | -122.3734 | 15.791 | 298.15 | 0.421 | 12.02 | -3.584 |
F.C.F.T.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 49 | 2,423 | 1,095 | -147.89702 | 42.071 | 298.15 | 0.707 | 11.412 | -3.402 |
C.i.Q.Q.C.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 46 | 875 | 516 | -147.30279 | 16.015 | 298.15 | 0.645 | 10.165 | -3.031 |
Men.MeA.Men.V.C.F | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 94 | 48 | 3,027 | 628 | -149.27499 | 47.193 | 298.15 | 0.483 | 12.694 | -3.785 |
P.Y.G.Y.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 88 | 48 | 1,704 | 947 | -146.54995 | 14.009 | 298.15 | 0.784 | 11.104 | -3.311 |
W.G.MeQ.T.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 86 | 46 | 701 | 211 | -142.74308 | 27.839 | 298.15 | 0.547 | 10.597 | -3.16 |
G.S.P.A.S.n | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 67 | 36 | 374 | 240 | -115.93026 | 19.228 | 298.15 | 0.624 | 7.552 | -2.252 |
I.Y.Y.Q.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 54 | 2,041 | 1,120 | -166.72783 | 17.322 | 298.15 | 0.627 | 12.204 | -3.639 |
MeC.Q.Q.Mew.W.MeN | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 116 | 63 | 1,797 | 668 | -189.3152 | 19.204 | 298.15 | 0.398 | 11.161 | -3.328 |
Q.Mes.Y.A.G.Meq | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 6 | 89 | 47 | 1,458 | 502 | -147.83765 | 56.386 | 298.15 | 0.348 | 9.82 | -2.928 |
V.MeQ.S.a.MeC.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 92 | 47 | 2,914 | 916 | -147.75614 | 4.751 | 298.15 | 0.576 | 12.335 | -3.678 |
T.W.P.Y.P.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 57 | 2,678 | 1,465 | -171.45627 | 16.246 | 298.15 | 0.951 | 12.42 | -3.703 |
Mev.S.W.N.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 53 | 1,222 | 268 | -164.17396 | 63.075 | 298.15 | 0.126 | 12.248 | -3.652 |
T.Mey.MeQ.Y.I.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 120 | 59 | 5,617 | 1,752 | -182.48035 | 26.308 | 298.15 | 0.384 | 12.372 | -3.689 |
I.W.G.L.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 49 | 3,777 | 1,614 | -149.43419 | 45.137 | 298.15 | 0.708 | 12.274 | -3.659 |
MeT.A.G.Mel.F.G | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 6 | 83 | 41 | 2,612 | 454 | -127.60161 | 43.964 | 298.15 | 0.507 | 12.367 | -3.687 |
C.P.I.S.MeA.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 6 | 79 | 39 | 2,077 | 532 | -125.34569 | 24.48 | 298.15 | 0.747 | 12.673 | -3.779 |
T.W.MeS.Mel.s.MeS | CC(C)C[C@@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 99 | 50 | 1,849 | 687 | -157.03837 | 58.424 | 298.15 | 0.325 | 11.937 | -3.559 |
Q.P.S.C.P.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 81 | 42 | 380 | 376 | -132.10208 | 30.465 | 298.15 | 1.015 | 7.092 | -2.114 |
l.C.L.A.V.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 89 | 41 | 3,848 | 1,960 | -131.80144 | 38.428 | 298.15 | 0.664 | 12.169 | -3.628 |
MeC.A.Q.F.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C1=O | 6 | 101 | 53 | 3,983 | 1,619 | -159.07777 | 23.469 | 298.15 | 0.897 | 12.765 | -3.806 |
V.S.Y.I.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 100 | 48 | 4,230 | 1,971 | -149.66956 | 43.217 | 298.15 | 0.419 | 12.862 | -3.835 |
I.S.G.L.Y.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 91 | 46 | 3,508 | 1,727 | -144.50822 | 22.651 | 298.15 | 0.639 | 12.309 | -3.67 |
S.L.F.G.w.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 50 | 1,509 | 668 | -151.13503 | 48.895 | 298.15 | 0.565 | 11.234 | -3.35 |
Y.P.Y.Y.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 59 | 1,152 | 578 | -173.09795 | 12.625 | 298.15 | 0.719 | 12.02 | -3.584 |
a.MeL.a.MeG.L.P | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 85 | 39 | 7,040 | 1,459 | -123.47195 | 33.917 | 298.15 | 0.725 | 14.795 | -4.411 |
Mef.f.Mew.MeN.C.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 6 | 122 | 67 | 2,804 | 653 | -193.43548 | 14.495 | 298.15 | 0.674 | 12.779 | -3.81 |
N.Q.Y.G.N.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 97 | 55 | 863 | 726 | -166.56874 | 6.557 | 298.15 | 0.728 | 9.23 | -2.752 |
q.I.G.W.Meq.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 97 | 50 | 2,242 | 692 | -153.77159 | 38.535 | 298.15 | 0.475 | 12.217 | -3.643 |
Q.A.L.S.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 85 | 43 | 1,211 | 218 | -139.27655 | 14.936 | 298.15 | 0.391 | 11.638 | -3.47 |
S.Mel.Q.C.w.MeT | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 102 | 52 | 2,069 | 679 | -161.8225 | 78.497 | 298.15 | 0.279 | 11.142 | -3.322 |
Mel.A.N.S.P.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 6 | 93 | 44 | 5,017 | 1,705 | -140.36344 | 39.977 | 298.15 | 0.395 | 13.173 | -3.928 |
S.P.w.Q.MeS.y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 6 | 101 | 55 | 822 | 458 | -167.02934 | 20.342 | 298.15 | 0.701 | 9.069 | -2.704 |
N.I.W.G.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 47 | 3,080 | 712 | -144.11059 | 17.418 | 298.15 | 0.564 | 14.522 | -4.33 |
W.T.MeQ.L.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 54 | 5,776 | 1,812 | -168.08258 | 73.991 | 298.15 | 0.17 | 14.416 | -4.298 |
C.Y.C.Mef.V.N | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 51 | 2,380 | 912 | -155.49557 | 25.921 | 298.15 | 0.483 | 11.244 | -3.352 |
Q.I.p.G.G.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)CNC(=O)[C@H]2CCCN2C1=O | 6 | 81 | 40 | 1,055 | 443 | -127.69885 | 50.028 | 298.15 | 0.275 | 11.025 | -3.287 |
Y.C.V.MeV.F.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 97 | 49 | 3,571 | 1,297 | -148.91847 | 18.971 | 298.15 | 0.614 | 14.128 | -4.212 |
F.Y.S.N.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 60 | 602 | 346 | -179.02967 | 31.018 | 298.15 | 0.706 | 7.442 | -2.219 |
MeW.I.L.Q.l.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](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 122 | 60 | 5,388 | 2,132 | -182.08583 | 71.034 | 298.15 | 0.212 | 13.18 | -3.93 |
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