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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.I.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 3,546 | 1,122 | -111.94021 | 36.617 | 298.15 | 0.545 | 13.761 | -4.103 |
V.L.L.t | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 68 | 30 | 4,204 | 858 | -96.54604 | 20.823 | 298.15 | 0.587 | 14.207 | -4.236 |
T.a.P.G | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 45 | 23 | 150 | 23 | -73.36679 | 41.377 | 298.15 | 0.349 | 7.287 | -2.173 |
W.MeV.S.Y | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 75 | 40 | 2,549 | 1,100 | -119.13216 | 16.119 | 298.15 | 0.487 | 12.373 | -3.689 |
T.Q.L.Mew | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 77 | 39 | 4,131 | 2,170 | -119.33191 | 14.695 | 298.15 | 0.542 | 12.17 | -3.628 |
MeW.a.p.N | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 4 | 65 | 35 | 598 | 203 | -104.76247 | 16.523 | 298.15 | 0.452 | 9.458 | -2.82 |
Q.P.A.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 189 | 105 | -91.79003 | 29.544 | 298.15 | 0.601 | 6.619 | -1.973 |
F.S.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 35 | 467 | 373 | -108.58431 | 31.798 | 298.15 | 1.033 | 7.113 | -2.121 |
MeA.Mey.F.W | C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 44 | 3,282 | 642 | -126.78971 | 13.42 | 298.15 | 0.808 | 14.859 | -4.43 |
n.V.c.l | CC(C)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 60 | 29 | 2,236 | 904 | -92.71838 | 25.12 | 298.15 | 0.838 | 11.296 | -3.368 |
Mel.MeL.MeL.MeG | 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)N(C)CC(=O)N1C | 4 | 76 | 32 | 7,476 | 348 | -101.97045 | 28.482 | 298.15 | 0.666 | 15.62 | -4.657 |
MeA.MeS.W.f | C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 71 | 38 | 2,467 | 645 | -111.8867 | 14.058 | 298.15 | 0.439 | 12.372 | -3.689 |
Mes.Mes.c.f | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H]1CO | 4 | 59 | 31 | 1,252 | 379 | -96.56305 | 36.184 | 298.15 | 0.637 | 9.895 | -2.95 |
Mey.W.MeQ.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 84 | 44 | 4,778 | 1,552 | -131.06638 | 29.333 | 298.15 | 0.546 | 12.151 | -3.623 |
T.G.Met.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 4 | 58 | 30 | 1,164 | 245 | -93.32389 | 37.979 | 298.15 | 0.405 | 11.052 | -3.295 |
W.Y.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 47 | 1,488 | 953 | -135.43427 | 6.884 | 298.15 | 0.931 | 11.632 | -3.468 |
Met.a.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N1C | 4 | 73 | 36 | 4,584 | 1,586 | -109.66511 | 47.274 | 298.15 | 0.56 | 12.95 | -3.861 |
L.q.V.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 68 | 31 | 2,441 | 537 | -98.97619 | 70.624 | 298.15 | 0.248 | 12.323 | -3.674 |
T.F.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 1,859 | 485 | -110.48466 | 27.15 | 298.15 | 0.529 | 12.857 | -3.833 |
P.P.G.W | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 59 | 32 | 65 | 65 | -94.08062 | 20.085 | 298.15 | 0.561 | 5.069 | -1.511 |
Q.T.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 35 | 930 | 421 | -110.23687 | 29.024 | 298.15 | 0.572 | 8.733 | -2.604 |
F.V.Q.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,103 | 286 | -105.26041 | 50.589 | 298.15 | 0.328 | 9.512 | -2.836 |
MeF.F.f.q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 80 | 43 | 3,112 | 984 | -124.63343 | 13.37 | 298.15 | 0.961 | 12.956 | -3.863 |
I.L.N.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 36 | 3,784 | 872 | -110.68951 | 23.841 | 298.15 | 0.503 | 13.38 | -3.989 |
N.Y.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 42 | 1,078 | 928 | -124.89256 | 8.257 | 298.15 | 0.792 | 8.983 | -2.678 |
q.S.S.C | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 27 | 588 | 584 | -88.17422 | 13.077 | 298.15 | 0.985 | 7.344 | -2.19 |
I.A.A.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 66 | 33 | 2,504 | 483 | -99.26971 | 25.599 | 298.15 | 0.433 | 13.235 | -3.946 |
I.Y.MeG.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 2,270 | 832 | -105.26658 | 25.046 | 298.15 | 0.482 | 11.482 | -3.423 |
T.N.Y.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 33 | 2,174 | 740 | -102.99764 | 22.931 | 298.15 | 0.483 | 11.297 | -3.368 |
Y.F.L.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 84 | 44 | 4,804 | 1,778 | -129.45844 | 7.216 | 298.15 | 0.911 | 14.589 | -4.35 |
G.n.Y.S | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 53 | 30 | 205 | 139 | -93.49483 | 24.002 | 298.15 | 0.352 | 5.391 | -1.607 |
I.V.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 65 | 29 | 2,545 | 253 | -92.55339 | 34.835 | 298.15 | 0.605 | 12.77 | -3.807 |
MeF.A.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 33 | 1,809 | 261 | -101.18966 | 52.744 | 298.15 | 0.379 | 12.017 | -3.583 |
S.L.n.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 776 | 318 | -84.03 | 20.558 | 298.15 | 0.73 | 9.954 | -2.968 |
G.A.Mew.MeG | C[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 54 | 29 | 437 | 90 | -86.6046 | 43.5 | 298.15 | 0.574 | 10.124 | -3.019 |
s.C.Mel.q | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 30 | 1,946 | 1,024 | -96.77666 | 12.144 | 298.15 | 0.541 | 11.245 | -3.353 |
Mef.W.MeL.Mew | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 96 | 50 | 5,654 | 1,033 | -143.12359 | 32.485 | 298.15 | 0.532 | 14.409 | -4.296 |
S.I.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 959 | 162 | -81.5986 | 35.014 | 298.15 | 0.419 | 10.038 | -2.993 |
l.A.Meq.L | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 68 | 31 | 5,505 | 1,516 | -98.97266 | 24.738 | 298.15 | 0.556 | 13.237 | -3.946 |
G.P.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 54 | 26 | 1,441 | 184 | -82.04077 | 9.351 | 298.15 | 0.537 | 12.819 | -3.822 |
G.MeC.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 599 | 144 | -89.33699 | 46.934 | 298.15 | 0.417 | 9.968 | -2.972 |
L.V.MeT.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 35 | 3,524 | 1,072 | -109.17369 | 20.768 | 298.15 | 0.47 | 12.761 | -3.805 |
P.Mew.V.G | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 64 | 33 | 1,528 | 416 | -98.25858 | 7.577 | 298.15 | 0.587 | 12.936 | -3.857 |
Y.A.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 1,456 | 264 | -92.43961 | 14.76 | 298.15 | 0.34 | 12.861 | -3.834 |
I.s.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 4 | 60 | 28 | 2,657 | 994 | -90.28354 | 12.944 | 298.15 | 0.806 | 12.9 | -3.846 |
T.W.S.MeV | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 68 | 35 | 2,720 | 947 | -107.39904 | 34.696 | 298.15 | 0.57 | 12.243 | -3.65 |
P.MeT.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 2,034 | 256 | -89.27725 | 5.605 | 298.15 | 0.705 | 13.588 | -4.051 |
C.c.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 25 | 870 | 515 | -81.76066 | 6.876 | 298.15 | 0.72 | 9.913 | -2.956 |
S.y.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 31 | 718 | 224 | -97.40116 | 53.398 | 298.15 | 0.451 | 8.452 | -2.52 |
P.Mef.Q.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 36 | 3,067 | 624 | -110.57874 | 21.238 | 298.15 | 0.645 | 11.631 | -3.468 |
S.S.S.W | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 57 | 32 | 352 | 347 | -98.79133 | 20.961 | 298.15 | 1.018 | 6.518 | -1.943 |
Met.W.A.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 2,391 | 815 | -111.8908 | 21.338 | 298.15 | 0.844 | 12.9 | -3.846 |
N.I.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 62 | 29 | 2,471 | 456 | -92.63401 | 35.898 | 298.15 | 0.602 | 12.774 | -3.809 |
S.T.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 61 | 30 | 1,156 | 356 | -97.60001 | 75.063 | 298.15 | 0.296 | 9.629 | -2.871 |
A.W.Mel.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 4 | 78 | 37 | 7,923 | 1,607 | -111.93634 | 25.307 | 298.15 | 0.803 | 15.121 | -4.508 |
F.Mev.MeG.N | CC(C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 63 | 32 | 1,533 | 113 | -98.02711 | 74.443 | 298.15 | 0.36 | 11.335 | -3.38 |
P.Y.G.C | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N1 | 4 | 53 | 29 | 338 | 230 | -88.33985 | 11.062 | 298.15 | 0.874 | 8.681 | -2.588 |
T.Mev.Y.Y | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 75 | 39 | 3,415 | 1,064 | -118.637 | 11.626 | 298.15 | 0.669 | 14.281 | -4.258 |
T.L.F.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 5,329 | 1,271 | -100.92113 | 13.193 | 298.15 | 1.176 | 13.914 | -4.149 |
T.V.MeC.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 66 | 30 | 3,195 | 412 | -96.61754 | 64.085 | 298.15 | 0.422 | 12.631 | -3.766 |
Mes.S.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 58 | 29 | 1,970 | 790 | -94.42517 | 37.016 | 298.15 | 0.635 | 10.33 | -3.08 |
Mes.w.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 76 | 37 | 4,222 | 1,427 | -112.83081 | 51.13 | 298.15 | 0.439 | 12.54 | -3.739 |
P.G.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 50 | 24 | 618 | 56 | -75.62729 | 31.036 | 298.15 | 0.531 | 10.419 | -3.106 |
Men.w.W.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 89 | 51 | 3,143 | 2,322 | -144.69316 | 4.275 | 298.15 | 1.156 | 12.32 | -3.673 |
F.Q.A.MeY | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 71 | 38 | 2,819 | 1,084 | -113.81961 | 9.728 | 298.15 | 0.78 | 12.75 | -3.801 |
MeI.C.Mes.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 36 | 3,830 | 1,480 | -109.74388 | 15.535 | 298.15 | 0.625 | 13.75 | -4.1 |
Y.T.MeC.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)N(C)C1=O | 4 | 56 | 30 | 1,362 | 571 | -93.41329 | 29.116 | 298.15 | 0.782 | 11.189 | -3.336 |
Men.N.Met.Mey | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 38 | 4,348 | 574 | -118.98944 | 14.599 | 298.15 | 0.539 | 13.395 | -3.994 |
W.Y.Q.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 79 | 43 | 2,490 | 1,418 | -128.79915 | 15.648 | 298.15 | 0.69 | 11.622 | -3.465 |
V.I.Q.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](CCC(N)=O)NC1=O | 4 | 76 | 38 | 2,517 | 1,257 | -115.26701 | 47.235 | 298.15 | 0.446 | 11.364 | -3.388 |
Y.A.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 2,728 | 755 | -95.68348 | 4.499 | 298.15 | 0.597 | 14.112 | -4.208 |
P.Mei.S.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 2,962 | 621 | -95.52368 | 16.727 | 298.15 | 0.545 | 13.219 | -3.941 |
F.s.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,649 | 665 | -105.25587 | 43.923 | 298.15 | 0.74 | 9.853 | -2.938 |
C.T.W.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 1,442 | 863 | -111.97031 | 6.822 | 298.15 | 0.898 | 11.903 | -3.549 |
V.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 52 | 24 | 1,179 | 89 | -76.64302 | 39.192 | 298.15 | 0.393 | 11.999 | -3.577 |
I.F.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 78 | 38 | 4,322 | 864 | -112.74954 | 16.932 | 298.15 | 0.642 | 14.224 | -4.241 |
P.A.S.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 57 | 27 | 1,888 | 190 | -86.02347 | 24.072 | 298.15 | 0.677 | 12.651 | -3.772 |
Y.F.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 215 | 118 | -114.72108 | 44.565 | 298.15 | 0.585 | 6.321 | -1.885 |
W.F.MeT.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 82 | 45 | 2,727 | 1,233 | -130.85621 | 7.302 | 298.15 | 0.7 | 13.042 | -3.888 |
Y.Mei.G.F | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 70 | 36 | 2,144 | 588 | -107.32159 | 23.739 | 298.15 | 0.68 | 12.696 | -3.785 |
Mew.N.W.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 43 | 1,958 | 1,480 | -125.30801 | 6.449 | 298.15 | 0.94 | 10.779 | -3.214 |
Mef.C.C.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 4 | 72 | 39 | 3,180 | 1,392 | -114.31386 | 7.746 | 298.15 | 1.083 | 13.071 | -3.897 |
Y.V.C.n | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 33 | 1,898 | 818 | -102.18093 | 10.983 | 298.15 | 0.78 | 12.363 | -3.686 |
N.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 784 | 361 | -84.02976 | 22.145 | 298.15 | 0.645 | 9.519 | -2.838 |
W.F.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 2,440 | 1,132 | -116.31599 | 9.558 | 298.15 | 0.786 | 12.39 | -3.694 |
V.V.MeF.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 38 | 4,449 | 275 | -112.74757 | 42.378 | 298.15 | 0.41 | 14.209 | -4.236 |
S.G.i.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 56 | 26 | 1,138 | 239 | -83.86804 | 35.037 | 298.15 | 0.514 | 10.927 | -3.258 |
G.W.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 4 | 59 | 32 | 996 | 659 | -95.99213 | 11.294 | 298.15 | 1.037 | 9.99 | -2.978 |
C.S.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 43 | 23 | 240 | 229 | -73.43568 | 11.991 | 298.15 | 0.548 | 6.053 | -1.805 |
N.V.S.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 26 | 1,210 | 287 | -84.03124 | 39.063 | 298.15 | 0.47 | 9.914 | -2.956 |
I.L.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 78 | 36 | 7,367 | 2,387 | -111.44035 | 5.057 | 298.15 | 0.988 | 15.783 | -4.706 |
MeV.G.W.S | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 32 | 1,026 | 235 | -96.99679 | 39.445 | 298.15 | 0.495 | 9.978 | -2.975 |
N.I.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 32 | 1,256 | 495 | -98.93156 | 27.564 | 298.15 | 0.835 | 11.308 | -3.372 |
a.Y.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 4 | 52 | 28 | 392 | 121 | -87.00577 | 51.211 | 298.15 | 0.332 | 8.245 | -2.458 |
G.s.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC1=O | 4 | 42 | 23 | 159 | 158 | -74.52686 | 37.361 | 298.15 | 0.778 | 4.563 | -1.36 |
Mes.F.Mes.t | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 62 | 32 | 1,514 | 330 | -100.5534 | 58.405 | 298.15 | 0.573 | 10.873 | -3.242 |
W.A.G.MeN | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 58 | 32 | 389 | 133 | -96.26263 | 60.117 | 298.15 | 0.631 | 7.49 | -2.233 |
W.Mey.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 84 | 44 | 3,645 | 2,034 | -131.06425 | 25.299 | 298.15 | 0.648 | 12.074 | -3.6 |
G.A.w.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 60 | 31 | 1,224 | 312 | -92.9412 | 13.269 | 298.15 | 0.732 | 12.853 | -3.832 |
l.N.G.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 27 | 1,559 | 259 | -86.30502 | 27.498 | 298.15 | 0.603 | 12.432 | -3.707 |
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