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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
A.y.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 33 | 540 | 124 | -97.83045 | 27.661 | 298.15 | 0.258 | 10.397 | -3.1 |
C.Q.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 2,396 | 690 | -89.54846 | 15.898 | 298.15 | 0.683 | 10.706 | -3.192 |
W.I.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 78 | 41 | 2,437 | 1,069 | -122.30225 | 9.669 | 298.15 | 0.56 | 13.461 | -4.013 |
Mec.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 28 | 2,626 | 348 | -89.38973 | 44.274 | 298.15 | 0.419 | 12.145 | -3.621 |
Mes.F.y.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 4 | 66 | 36 | 1,535 | 690 | -109.11941 | 23.317 | 298.15 | 0.814 | 10.346 | -3.085 |
C.W.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 61 | 32 | 2,519 | 1,387 | -96.18168 | 4.164 | 298.15 | 0.969 | 13.429 | -4.004 |
I.S.F.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,012 | 301 | -99.65896 | 36.648 | 298.15 | 0.463 | 11.103 | -3.311 |
n.MeQ.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 1,274 | 470 | -103.1923 | 25.52 | 298.15 | 0.395 | 10.348 | -3.085 |
Mes.N.G.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 4 | 49 | 27 | 635 | 355 | -87.35528 | 25.855 | 298.15 | 1.05 | 8.388 | -2.501 |
F.I.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 33 | 1,887 | 563 | -101.10572 | 23.264 | 298.15 | 0.63 | 12.967 | -3.866 |
G.MeF.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 4 | 65 | 31 | 2,438 | 358 | -94.69122 | 55.155 | 298.15 | 0.411 | 12.792 | -3.814 |
MeA.S.N.n | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 52 | 28 | 597 | 212 | -90.52536 | 27.024 | 298.15 | 0.493 | 8.618 | -2.57 |
W.MeT.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 38 | 5,233 | 1,318 | -116.00031 | 31.877 | 298.15 | 0.456 | 12.902 | -3.847 |
W.L.MeC.MeC | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 71 | 36 | 3,019 | 769 | -108.93123 | 30.834 | 298.15 | 0.571 | 11.809 | -3.521 |
W.p.S.w | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CO | 4 | 73 | 41 | 830 | 819 | -118.62637 | 4.228 | 298.15 | 1.01 | 9.67 | -2.883 |
G.A.L.Mew | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 63 | 32 | 2,655 | 796 | -96.09933 | 15.041 | 298.15 | 0.61 | 13.364 | -3.984 |
w.Q.t.MeV | CC(C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 74 | 38 | 2,956 | 1,298 | -116.16933 | 38.016 | 298.15 | 0.763 | 11.854 | -3.534 |
T.F.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 1,308 | 303 | -102.83023 | 37.293 | 298.15 | 0.338 | 11.933 | -3.558 |
A.S.Y.Mev | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 61 | 31 | 1,772 | 378 | -96.50181 | 20.241 | 298.15 | 0.178 | 12.369 | -3.688 |
W.P.Y.Mec | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 73 | 40 | 1,688 | 837 | -117.30648 | 10.339 | 298.15 | 0.897 | 11.372 | -3.39 |
s.Meq.S.S | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 53 | 28 | 444 | 233 | -92.15621 | 63.095 | 298.15 | 0.681 | 5.381 | -1.604 |
w.y.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 2,606 | 1,295 | -122.30301 | 17.368 | 298.15 | 0.74 | 12.892 | -3.844 |
V.I.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 78 | 37 | 1,939 | 646 | -111.93967 | 47.905 | 298.15 | 0.375 | 12.461 | -3.715 |
I.T.Meq.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 32 | 1,916 | 320 | -102.02604 | 21.544 | 298.15 | 0.517 | 12.16 | -3.625 |
MeG.N.A.t | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 48 | 25 | 421 | 34 | -80.87263 | 65.574 | 298.15 | 0.419 | 8.708 | -2.596 |
MeS.Y.Q.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 4 | 73 | 40 | 2,365 | 1,245 | -121.96549 | 21.16 | 298.15 | 1.118 | 11.196 | -3.338 |
F.N.W.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 829 | 627 | -116.47953 | 12.796 | 298.15 | 1.03 | 8.912 | -2.657 |
t.W.G.P | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 574 | 371 | -95.9959 | 10.318 | 298.15 | 0.795 | 9.357 | -2.79 |
S.Y.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 32 | 655 | 511 | -100.72376 | 21.162 | 298.15 | 0.931 | 7.578 | -2.259 |
Mew.I.t.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 71 | 36 | 4,689 | 2,370 | -109.75047 | 9.012 | 298.15 | 0.588 | 14.07 | -4.195 |
MeI.W.T.MeQ | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 80 | 40 | 3,393 | 1,168 | -122.49375 | 25.877 | 298.15 | 0.503 | 12.47 | -3.718 |
MeG.a.Y.Mel | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 63 | 31 | 3,231 | 365 | -95.60408 | 8.568 | 298.15 | 0.297 | 15.003 | -4.473 |
I.P.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 497 | 135 | -110.58963 | 15.122 | 298.15 | 0.464 | 10.814 | -3.224 |
I.A.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 32 | 2,888 | 336 | -97.8624 | 23.241 | 298.15 | 0.575 | 14.521 | -4.33 |
MeW.P.A.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 571 | 228 | -98.33834 | 34.911 | 298.15 | 0.755 | 8.985 | -2.679 |
C.V.P.N | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 28 | 503 | 128 | -88.54249 | 22.257 | 298.15 | 0.426 | 8.543 | -2.547 |
Mew.Mef.Mel.T | CC(C)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)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 86 | 43 | 5,212 | 582 | -127.71898 | 24.218 | 298.15 | 0.716 | 14.615 | -4.358 |
Meq.Y.P.Men | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 38 | 2,349 | 640 | -117.09242 | 10.995 | 298.15 | 0.738 | 12.1 | -3.608 |
L.Mev.S.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 68 | 30 | 4,582 | 834 | -96.54133 | 14.265 | 298.15 | 0.589 | 14.44 | -4.305 |
A.C.Y.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 1,853 | 1,216 | -99.01226 | 10.994 | 298.15 | 0.966 | 11.184 | -3.335 |
Y.A.S.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 726 | 399 | -90.24585 | 12.059 | 298.15 | 0.549 | 9.6 | -2.862 |
p.N.MeG.S | CN1CC(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(N)=O)C1=O | 4 | 49 | 26 | 254 | 102 | -83.02469 | 57.498 | 298.15 | 0.743 | 5.774 | -1.722 |
S.MeC.G.P | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]1CS | 4 | 46 | 24 | 477 | 212 | -76.60458 | 31.049 | 298.15 | 0.893 | 7.498 | -2.236 |
I.MeF.P.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 75 | 35 | 4,182 | 282 | -106.34984 | 16.59 | 298.15 | 0.502 | 15.072 | -4.494 |
L.T.N.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 2,413 | 854 | -109.33579 | 12.116 | 298.15 | 0.74 | 13.356 | -3.982 |
S.MeA.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 50 | 24 | 1,278 | 100 | -77.53417 | 48.367 | 298.15 | 0.514 | 11.365 | -3.389 |
A.T.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 44 | 22 | 287 | 27 | -71.2098 | 98.235 | 298.15 | 0.04 | 8.87 | -2.644 |
f.N.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 55 | 31 | 349 | 213 | -95.01804 | 22.88 | 298.15 | 0.68 | 6.587 | -1.964 |
F.N.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 72 | 35 | 3,520 | 864 | -107.52109 | 24.453 | 298.15 | 0.623 | 13.291 | -3.963 |
N.T.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 858 | 264 | -88.10089 | 43.897 | 298.15 | 0.456 | 9.713 | -2.896 |
T.W.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 42 | 1,160 | 556 | -123.70381 | 24.288 | 298.15 | 1.101 | 10.864 | -3.239 |
A.F.Q.w | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 39 | 867 | 532 | -114.32422 | 15.185 | 298.15 | 0.684 | 9.596 | -2.861 |
Mef.MeQ.L.W | 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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 44 | 4,323 | 1,391 | -130.15009 | 36.069 | 298.15 | 0.615 | 12.905 | -3.848 |
C.Mes.V.Q | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 1,789 | 654 | -93.61248 | 33.9 | 298.15 | 0.846 | 10.228 | -3.05 |
P.C.Met.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 53 | 27 | 1,524 | 599 | -86.18723 | 21.066 | 298.15 | 1.029 | 10.666 | -3.18 |
MeL.G.Mey.MeW | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 3,459 | 767 | -121.39987 | 42.928 | 298.15 | 0.41 | 13.443 | -4.008 |
a.c.F.W | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 4 | 65 | 36 | 1,584 | 1,015 | -104.73846 | 11.52 | 298.15 | 0.807 | 10.56 | -3.148 |
c.V.G.C | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 45 | 23 | 823 | 195 | -73.63371 | 9.816 | 298.15 | 0.751 | 10.994 | -3.278 |
Mew.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 36 | 3,014 | 710 | -108.77465 | 24.426 | 298.15 | 0.283 | 12.851 | -3.832 |
I.MeC.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 58 | 29 | 2,066 | 821 | -93.6085 | 22.925 | 298.15 | 0.727 | 11.59 | -3.455 |
Y.T.N.c | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 33 | 1,266 | 844 | -103.08067 | 20.728 | 298.15 | 1.005 | 10.055 | -2.998 |
N.S.Mel.Mes | CC(C)C[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 30 | 1,913 | 439 | -97.59614 | 32.587 | 298.15 | 0.62 | 11.251 | -3.355 |
Mec.MeF.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 70 | 34 | 5,261 | 808 | -103.26371 | 10.892 | 298.15 | 0.792 | 14.619 | -4.359 |
Mew.A.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 4 | 63 | 32 | 1,844 | 317 | -96.10234 | 16.887 | 298.15 | 0.518 | 12.995 | -3.874 |
y.T.s.s | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 57 | 31 | 827 | 430 | -98.29865 | 19.508 | 298.15 | 0.781 | 8.619 | -2.57 |
MeQ.A.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 60 | 29 | 2,750 | 677 | -92.71529 | 28.54 | 298.15 | 0.376 | 10.631 | -3.17 |
Y.Mec.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 3,483 | 1,610 | -108.51097 | 8.329 | 298.15 | 0.759 | 13.792 | -4.112 |
V.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 34 | 2,188 | 567 | -106.00713 | 13.348 | 298.15 | 0.324 | 12.646 | -3.771 |
L.A.G.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 46 | 22 | 518 | 38 | -70.30872 | 30.422 | 298.15 | 0.254 | 11.247 | -3.353 |
W.S.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 363 | 214 | -95.99454 | 34.759 | 298.15 | 0.819 | 7.028 | -2.095 |
S.Mel.T.Q | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 31 | 1,780 | 709 | -100.76615 | 35.013 | 298.15 | 0.595 | 11.192 | -3.337 |
N.L.T.Mef | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 3,066 | 910 | -108.42144 | 14.066 | 298.15 | 0.377 | 13.536 | -4.036 |
Y.Meq.Mey.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 42 | 3,720 | 1,453 | -128.29565 | 20.538 | 298.15 | 0.688 | 12.454 | -3.713 |
I.Q.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 1,596 | 558 | -103.19724 | 41.872 | 298.15 | 0.661 | 10.167 | -3.031 |
L.I.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC1=O | 4 | 52 | 24 | 1,743 | 169 | -76.63671 | 14.074 | 298.15 | 0.55 | 13.115 | -3.91 |
L.Y.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 35 | 4,926 | 1,141 | -108.27582 | 23.118 | 298.15 | 0.759 | 14.249 | -4.248 |
s.s.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N1C | 4 | 64 | 32 | 2,089 | 611 | -99.65218 | 23.736 | 298.15 | 0.642 | 11.477 | -3.422 |
F.S.S.MeS | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CO | 4 | 56 | 30 | 927 | 422 | -94.2137 | 40.564 | 298.15 | 0.877 | 8.292 | -2.472 |
MeT.w.Meq.Q | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 78 | 41 | 1,408 | 700 | -125.83202 | 53.764 | 298.15 | 0.687 | 10.005 | -2.983 |
Y.V.MeN.w | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 78 | 42 | 2,585 | 1,014 | -124.73564 | 29.58 | 298.15 | 0.782 | 11.172 | -3.331 |
Met.Mef.Mec.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 70 | 34 | 4,686 | 554 | -105.17067 | 37.595 | 298.15 | 0.722 | 13.877 | -4.138 |
MeG.Meq.MeT.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 58 | 29 | 1,482 | 140 | -94.43336 | 56.73 | 298.15 | 0.608 | 10.723 | -3.197 |
T.Mew.N.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 66 | 36 | 1,993 | 1,126 | -109.90923 | 16.146 | 298.15 | 0.687 | 10.291 | -3.068 |
T.S.S.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 393 | 161 | -94.22025 | 48.516 | 298.15 | 0.735 | 7.46 | -2.224 |
S.F.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 34 | 579 | 451 | -105.41479 | 25.1 | 298.15 | 0.993 | 7.453 | -2.222 |
s.C.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 4 | 50 | 26 | 672 | 365 | -83.84073 | 18.558 | 298.15 | 0.786 | 8.162 | -2.433 |
P.Mel.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 31 | 4,967 | 1,023 | -98.69905 | 34.678 | 298.15 | 0.839 | 13.462 | -4.014 |
A.Mec.p.MeN | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 55 | 28 | 1,134 | 135 | -88.54657 | 24.991 | 298.15 | 0.726 | 11.66 | -3.476 |
G.N.C.S | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 43 | 24 | 178 | 173 | -77.77447 | 50.953 | 298.15 | 0.93 | 4.458 | -1.329 |
Mef.Mef.T.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 80 | 41 | 2,712 | 492 | -123.30892 | 66.078 | 298.15 | 0.29 | 11.232 | -3.349 |
I.S.V.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 1,871 | 468 | -91.09961 | 53.134 | 298.15 | 0.324 | 11.082 | -3.304 |
Q.Mes.MeA.G | C[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 51 | 26 | 1,160 | 244 | -84.02764 | 72.27 | 298.15 | 0.329 | 8.298 | -2.474 |
Q.G.p.y | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 4 | 59 | 32 | 857 | 670 | -97.92211 | 17.411 | 298.15 | 1.286 | 9.16 | -2.731 |
C.P.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 842 | 349 | -91.51095 | 18.354 | 298.15 | 0.884 | 9.887 | -2.948 |
I.A.A.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 1,298 | 112 | -80.71048 | 54.294 | 298.15 | 0.391 | 11.526 | -3.437 |
T.MeT.L.N | CC(C)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](CC(N)=O)NC1=O | 4 | 64 | 31 | 2,013 | 389 | -100.76853 | 30.266 | 298.15 | 0.323 | 11.831 | -3.527 |
Mev.q.Mef.f | CC(C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 79 | 40 | 1,055 | 153 | -119.24571 | 82.566 | 298.15 | 0.237 | 10.983 | -3.275 |
P.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 3,711 | 885 | -94.6333 | 52.355 | 298.15 | 0.477 | 13.072 | -3.897 |
MeN.Meq.l.C | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 67 | 33 | 1,266 | 474 | -105.54378 | 29.917 | 298.15 | 0.296 | 11.121 | -3.316 |
V.P.S.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 401 | 112 | -83.75711 | 16.917 | 298.15 | 0.303 | 8.677 | -2.587 |
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