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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
q.Q.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 40 | 1,129 | 315 | -128.71852 | 36.067 | 298.15 | 0.29 | 11.724 | -3.496 |
N.L.Meq.Meq.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 83 | 41 | 2,393 | 863 | -131.13501 | 34.512 | 298.15 | 0.436 | 12.229 | -3.646 |
S.f.N.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 46 | 554 | 356 | -140.39509 | 21.664 | 298.15 | 0.785 | 8.425 | -2.512 |
A.V.q.MeY.q | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 2,223 | 642 | -134.11201 | 36.071 | 298.15 | 0.468 | 11.554 | -3.445 |
Q.t.Men.F.MeS | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 82 | 43 | 1,604 | 523 | -134.9958 | 22.914 | 298.15 | 0.587 | 11.508 | -3.431 |
MeV.L.N.Y.MeL | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 95 | 45 | 6,360 | 2,049 | -140.27299 | 26.326 | 298.15 | 0.632 | 14.884 | -4.438 |
W.C.I.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 86 | 46 | 4,826 | 3,173 | -137.56665 | 15.083 | 298.15 | 1.185 | 13.097 | -3.905 |
S.N.F.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,120 | 382 | -123.41944 | 25.719 | 298.15 | 0.635 | 10.568 | -3.151 |
Mei.C.Y.p.p | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 82 | 41 | 3,966 | 1,778 | -125.50172 | 6.569 | 298.15 | 0.613 | 13.99 | -4.171 |
V.V.N.Q.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 37 | 1,169 | 415 | -118.38713 | 23.392 | 298.15 | 0.517 | 11.274 | -3.361 |
C.MeG.V.Q.MeN | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 2,131 | 715 | -115.21749 | 26.023 | 298.15 | 0.474 | 11.543 | -3.441 |
F.L.l.V.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 88 | 41 | 3,836 | 1,185 | -125.52803 | 34.756 | 298.15 | 0.585 | 14.094 | -4.202 |
G.T.P.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 68 | 34 | 1,083 | 310 | -108.53205 | 18.011 | 298.15 | 0.397 | 10.866 | -3.24 |
I.N.W.N.L | 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)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 46 | 1,732 | 442 | -140.93958 | 35.319 | 298.15 | 0.339 | 11.93 | -3.557 |
P.MeW.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 2,010 | 896 | -138.73778 | 32.017 | 298.15 | 0.502 | 11.219 | -3.345 |
Q.A.A.W.P | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 75 | 40 | 720 | 336 | -120.76655 | 23.001 | 298.15 | 0.786 | 9.919 | -2.957 |
L.Y.P.Q.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 1,715 | 1,058 | -139.42962 | 29.517 | 298.15 | 0.622 | 10.251 | -3.056 |
A.F.F.T.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 43 | 1,185 | 422 | -129.82177 | 57.315 | 298.15 | 0.573 | 9.571 | -2.853 |
T.q.Y.F.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 1,502 | 948 | -139.21954 | 12.417 | 298.15 | 0.589 | 10.691 | -3.187 |
T.V.P.W.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 42 | 941 | 281 | -128.74149 | 62.525 | 298.15 | 0.425 | 9.581 | -2.857 |
Mei.T.P.Q.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 86 | 40 | 3,237 | 727 | -127.53258 | 17.913 | 298.15 | 0.331 | 13.203 | -3.936 |
f.P.f.Mev.MeW | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 100 | 52 | 3,871 | 1,139 | -150.38106 | 19.815 | 298.15 | 0.622 | 14.094 | -4.202 |
Y.G.V.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 45 | 1,178 | 481 | -134.24282 | 73.552 | 298.15 | 0.282 | 10.094 | -3.009 |
y.y.P.S.S | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 78 | 43 | 1,390 | 1,041 | -131.36435 | 11.898 | 298.15 | 1.282 | 10.7 | -3.19 |
C.I.L.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 45 | 3,160 | 1,705 | -137.68788 | 36.976 | 298.15 | 0.62 | 12.757 | -3.804 |
MeW.N.Y.T.A | 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)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 86 | 47 | 1,511 | 735 | -141.6412 | 30.056 | 298.15 | 0.612 | 10.983 | -3.275 |
N.N.MeV.Met.Y | CC(C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 85 | 44 | 2,496 | 1,018 | -138.17032 | 54.918 | 298.15 | 0.463 | 10.73 | -3.199 |
Q.G.Mel.P.Y | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 81 | 41 | 2,680 | 1,496 | -126.59887 | 23.577 | 298.15 | 0.677 | 12.255 | -3.654 |
MeC.W.A.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 5 | 87 | 44 | 3,006 | 1,220 | -134.52335 | 39.629 | 298.15 | 0.422 | 11.978 | -3.571 |
G.MeS.F.W.Y | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 5 | 86 | 48 | 1,746 | 990 | -140.52765 | 15.301 | 298.15 | 0.769 | 10.879 | -3.243 |
S.T.C.N.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 57 | 31 | 118 | 59 | -101.02341 | 95.499 | 298.15 | 0.153 | 2.785 | -0.83 |
W.I.s.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 5 | 88 | 46 | 2,508 | 1,423 | -138.29594 | 30.845 | 298.15 | 0.584 | 11.173 | -3.331 |
A.Mes.N.A.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 55 | 29 | 1,297 | 344 | -93.70378 | 35.698 | 298.15 | 0.949 | 10.735 | -3.201 |
i.f.Mey.Mei.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 109 | 55 | 6,331 | 1,611 | -161.79482 | 30.387 | 298.15 | 0.725 | 15.733 | -4.691 |
F.T.V.F.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 41 | 3,486 | 1,249 | -123.32431 | 12.064 | 298.15 | 0.702 | 13.093 | -3.904 |
Mey.Mei.C.F.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 101 | 53 | 4,438 | 1,860 | -155.54238 | 21.771 | 298.15 | 0.64 | 13.287 | -3.962 |
A.Y.I.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 42 | 2,933 | 1,339 | -127.39639 | 10.517 | 298.15 | 0.452 | 12.46 | -3.715 |
P.G.T.MeT.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 66 | 33 | 2,133 | 433 | -107.00032 | 35.007 | 298.15 | 0.67 | 11.502 | -3.429 |
V.F.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 35 | 2,807 | 434 | -107.53644 | 48.203 | 298.15 | 0.44 | 13.428 | -4.004 |
S.Meq.L.MeT.N | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 81 | 40 | 3,094 | 1,307 | -129.60364 | 57.182 | 298.15 | 0.253 | 11.096 | -3.308 |
T.C.MeF.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 37 | 3,127 | 795 | -114.84894 | 28.802 | 298.15 | 0.592 | 12.181 | -3.632 |
I.G.I.V.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 41 | 4,268 | 1,919 | -124.77494 | 19.934 | 298.15 | 0.587 | 12.631 | -3.766 |
MeV.A.MeV.P.Y | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 83 | 40 | 4,254 | 438 | -123.26631 | 21.61 | 298.15 | 0.275 | 14.351 | -4.279 |
C.Y.S.G.W | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 74 | 42 | 1,086 | 1,007 | -125.71507 | 8.296 | 298.15 | 1.051 | 9.844 | -2.935 |
P.V.Q.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 2,544 | 592 | -113.96971 | 34.782 | 298.15 | 0.364 | 12.446 | -3.711 |
I.N.MeC.S.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 37 | 2,332 | 921 | -120.01572 | 19.925 | 298.15 | 0.638 | 12.404 | -3.698 |
f.A.T.W.Mev | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 45 | 1,830 | 348 | -134.23473 | 71.616 | 298.15 | 0.289 | 11.877 | -3.541 |
p.G.A.MeF.MeF | C[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 77 | 40 | 1,485 | 293 | -118.24014 | 72.636 | 298.15 | 0.353 | 10.686 | -3.186 |
S.Y.Y.A.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 85 | 44 | 4,769 | 2,435 | -134.63746 | 20.052 | 298.15 | 0.807 | 13.285 | -3.961 |
q.F.T.T.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 1,342 | 478 | -140.22263 | 63.997 | 298.15 | 0.402 | 10.552 | -3.146 |
a.V.I.N.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 37 | 820 | 133 | -118.3078 | 84.77 | 298.15 | 0.153 | 10.897 | -3.249 |
Q.MeN.N.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 42 | 2,146 | 583 | -134.30475 | 46.555 | 298.15 | 0.391 | 11.208 | -3.342 |
G.W.A.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 38 | 2,508 | 1,550 | -116.17504 | 14.04 | 298.15 | 0.772 | 12.116 | -3.612 |
W.P.N.W.MeF | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 99 | 55 | 2,901 | 1,904 | -158.27952 | 9.867 | 298.15 | 1.169 | 12.077 | -3.601 |
MeG.Q.C.L.MeG | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)CN(C)C1=O | 5 | 67 | 33 | 1,776 | 578 | -105.55808 | 35.001 | 298.15 | 0.355 | 10.923 | -3.257 |
Mef.MeG.q.Q.W | CN1CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 5 | 91 | 49 | 2,667 | 1,427 | -146.32523 | 24.835 | 298.15 | 0.828 | 11.279 | -3.363 |
L.MeA.N.w.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 84 | 43 | 2,952 | 1,243 | -132.17725 | 47.945 | 298.15 | 0.441 | 12.368 | -3.688 |
A.N.T.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 33 | 720 | 288 | -105.44873 | 55.109 | 298.15 | 0.744 | 8.039 | -2.397 |
Mev.MeC.F.T.Mec | CC(C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 81 | 40 | 4,050 | 1,743 | -124.41806 | 5.105 | 298.15 | 0.742 | 14.021 | -4.18 |
I.MeA.Q.MeA.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 86 | 43 | 4,198 | 1,592 | -131.27371 | 17.31 | 298.15 | 0.41 | 13.346 | -3.979 |
Q.P.N.MeT.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 73 | 38 | 1,018 | 508 | -121.44038 | 24.593 | 298.15 | 0.526 | 8.916 | -2.658 |
S.S.W.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 1,585 | 901 | -133.06758 | 14.95 | 298.15 | 0.801 | 10.822 | -3.227 |
C.C.A.MeT.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 56 | 29 | 1,775 | 611 | -93.70133 | 14.066 | 298.15 | 0.66 | 12.503 | -3.728 |
A.S.F.V.MeW | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 84 | 44 | 2,319 | 783 | -131.06457 | 22.496 | 298.15 | 0.514 | 12.487 | -3.723 |
L.F.Y.A.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 2,267 | 1,031 | -132.99673 | 20.905 | 298.15 | 0.612 | 12.316 | -3.672 |
p.F.V.Men.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 81 | 41 | 2,379 | 790 | -124.67967 | 21.58 | 298.15 | 0.491 | 12.372 | -3.689 |
Q.MeG.G.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 64 | 32 | 715 | 190 | -103.20754 | 40.153 | 298.15 | 0.279 | 9.67 | -2.883 |
S.I.W.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 40 | 1,473 | 1,040 | -123.4824 | 16.616 | 298.15 | 0.775 | 10.528 | -3.139 |
C.Q.V.C.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 34 | 1,443 | 993 | -108.88025 | 39.447 | 298.15 | 0.978 | 9.489 | -2.829 |
N.Y.MeC.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 92 | 49 | 3,952 | 2,256 | -147.14954 | 12.328 | 298.15 | 0.804 | 13.396 | -3.994 |
G.I.N.C.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 34 | 2,340 | 1,106 | -108.71866 | 25.55 | 298.15 | 0.813 | 12.38 | -3.691 |
G.G.C.G.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)CN1 | 5 | 56 | 32 | 745 | 741 | -96.34866 | 3.997 | 298.15 | 0.909 | 9.443 | -2.816 |
w.A.N.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,073 | 1,240 | -129.01009 | 24.355 | 298.15 | 0.567 | 11.767 | -3.508 |
G.S.N.MeQ.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 72 | 39 | 249 | 101 | -121.42584 | 26.564 | 298.15 | 0.231 | 6.964 | -2.076 |
Y.V.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 41 | 3,632 | 1,489 | -128.34784 | 35.463 | 298.15 | 0.418 | 13.461 | -4.013 |
V.MeS.S.P.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 5 | 76 | 39 | 2,262 | 855 | -121.89417 | 10.488 | 298.15 | 0.469 | 12.523 | -3.734 |
Y.S.S.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 1,858 | 1,309 | -139.20413 | 8.861 | 298.15 | 0.64 | 11.322 | -3.376 |
MeV.L.L.w.q | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 47 | 3,691 | 1,043 | -143.94815 | 47.94 | 298.15 | 0.263 | 14.231 | -4.243 |
V.V.s.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 35 | 2,764 | 779 | -111.53641 | 14.255 | 298.15 | 0.458 | 12.772 | -3.808 |
C.C.MeY.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 3,837 | 2,068 | -114.93347 | 4.735 | 298.15 | 0.822 | 14.052 | -4.19 |
MeL.I.G.F.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 95 | 47 | 4,676 | 1,326 | -139.66292 | 13.926 | 298.15 | 0.505 | 15.51 | -4.624 |
Mes.Q.C.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 76 | 41 | 1,846 | 1,203 | -125.91748 | 20.528 | 298.15 | 0.753 | 10.033 | -2.991 |
F.A.Q.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 1,357 | 466 | -120.44628 | 56.601 | 298.15 | 0.546 | 10.289 | -3.068 |
W.F.L.P.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 46 | 1,779 | 936 | -136.38616 | 17.561 | 298.15 | 0.664 | 11.415 | -3.403 |
I.P.T.Met.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 35 | 1,948 | 210 | -112.43994 | 42.456 | 298.15 | 0.406 | 13.365 | -3.985 |
A.L.MeC.Men.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 71 | 35 | 2,287 | 631 | -112.78897 | 43.547 | 298.15 | 0.41 | 12.524 | -3.734 |
P.I.V.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 38 | 6,529 | 2,136 | -120.1354 | 26.391 | 298.15 | 0.448 | 14.706 | -4.385 |
S.N.Q.N.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 35 | 79 | 78 | -113.03347 | 25.571 | 298.15 | 0.734 | 5.171 | -1.542 |
MeL.P.P.Mes.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 78 | 37 | 4,065 | 598 | -115.83736 | 17.573 | 298.15 | 0.725 | 13.396 | -3.994 |
L.V.Meq.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 39 | 3,862 | 1,629 | -125.37406 | 64.802 | 298.15 | 0.177 | 13.251 | -3.951 |
p.w.p.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 5 | 85 | 43 | 777 | 280 | -128.08946 | 28.796 | 298.15 | 0.671 | 9.086 | -2.709 |
G.V.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 35 | 1,800 | 220 | -111.81252 | 51.101 | 298.15 | 0.33 | 13.391 | -3.992 |
F.V.G.l.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 81 | 38 | 4,527 | 2,384 | -117.03376 | 54.396 | 298.15 | 0.294 | 13.913 | -4.148 |
Q.Y.Met.N.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 90 | 49 | 835 | 395 | -150.80937 | 19.683 | 298.15 | 0.537 | 10.769 | -3.211 |
W.L.Y.t.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 2,910 | 1,696 | -135.144 | 13.541 | 298.15 | 0.518 | 10.47 | -3.122 |
Mei.N.c.I.Mel | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 5 | 88 | 40 | 6,231 | 1,668 | -127.72144 | 34.754 | 298.15 | 0.412 | 13.695 | -4.083 |
T.C.F.A.MeC | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 69 | 36 | 2,086 | 813 | -111.76065 | 23.462 | 298.15 | 0.572 | 11.486 | -3.425 |
P.Mes.Mes.Y.C | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 5 | 74 | 39 | 2,615 | 1,255 | -121.96891 | 11.485 | 298.15 | 1.009 | 11.811 | -3.521 |
MeC.MeY.W.T.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 103 | 56 | 3,642 | 1,585 | -164.1794 | 15.985 | 298.15 | 0.545 | 13.311 | -3.969 |
F.N.L.Meq.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 83 | 42 | 3,972 | 1,896 | -130.02519 | 27.41 | 298.15 | 0.431 | 12.687 | -3.783 |
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