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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mev.I.Q.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 30 | 3,527 | 372 | -95.80398 | 56.36 | 298.15 | 0.401 | 12.044 | -3.591 |
W.T.Men.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 75 | 40 | 1,509 | 701 | -122.6567 | 59.171 | 298.15 | 0.568 | 9.417 | -2.808 |
T.L.P.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 964 | 326 | -98.86525 | 40.452 | 298.15 | 0.567 | 9.547 | -2.847 |
T.G.A.Q | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 48 | 25 | 503 | 145 | -80.8685 | 54.386 | 298.15 | 0.586 | 7.539 | -2.248 |
y.Q.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 4,716 | 1,385 | -111.60431 | 20.043 | 298.15 | 0.586 | 11.546 | -3.442 |
MeI.S.W.n | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 71 | 37 | 1,402 | 523 | -112.99531 | 34.859 | 298.15 | 0.68 | 10.916 | -3.255 |
L.T.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 75 | 35 | 5,135 | 1,424 | -108.26034 | 6.977 | 298.15 | 0.603 | 14.587 | -4.349 |
Mes.C.Q.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1CO | 4 | 59 | 31 | 623 | 380 | -100.10939 | 20.099 | 298.15 | 0.738 | 7.843 | -2.339 |
S.S.W.n | NC(=O)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 34 | 668 | 659 | -104.39122 | 14.65 | 298.15 | 1.376 | 8.428 | -2.513 |
l.I.Mec.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 4 | 66 | 30 | 4,740 | 1,330 | -94.71191 | 7.346 | 298.15 | 0.798 | 14.334 | -4.274 |
V.A.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 50 | 25 | 875 | 165 | -79.96979 | 37.369 | 298.15 | 0.518 | 9.918 | -2.957 |
L.A.MeS.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 70 | 35 | 4,078 | 927 | -106.50115 | 21.787 | 298.15 | 0.439 | 14.405 | -4.295 |
Y.l.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 34 | 3,460 | 1,357 | -105.18705 | 9.569 | 298.15 | 0.909 | 14.252 | -4.249 |
I.F.V.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 4,506 | 1,190 | -101.10573 | 20.965 | 298.15 | 0.404 | 13.571 | -4.046 |
C.G.Q.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 28 | 368 | 368 | -89.71069 | 12.438 | 298.15 | 0.83 | 6.923 | -2.064 |
MeT.Met.P.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 65 | 31 | 3,621 | 291 | -100.48871 | 40.532 | 298.15 | 0.688 | 12.829 | -3.825 |
I.A.f.MeG | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 59 | 29 | 1,541 | 157 | -88.36046 | 33.116 | 298.15 | 0.325 | 12.775 | -3.809 |
F.I.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 33 | 3,175 | 921 | -101.10723 | 10.84 | 298.15 | 0.883 | 14.124 | -4.211 |
MeS.MeF.MeS.MeW | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1CO | 4 | 78 | 41 | 5,314 | 1,101 | -122.27556 | 13 | 298.15 | 0.561 | 14.733 | -4.393 |
W.p.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 1,311 | 1,131 | -119.64669 | 6.685 | 298.15 | 1.28 | 11.042 | -3.292 |
F.G.C.Y | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 4 | 59 | 33 | 765 | 412 | -97.90378 | 8.839 | 298.15 | 0.952 | 10.762 | -3.209 |
MeT.T.Y.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 42 | 2,515 | 743 | -126.36556 | 20.271 | 298.15 | 0.381 | 13.247 | -3.95 |
I.Y.Met.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 35 | 4,602 | 1,226 | -110.0635 | 28.403 | 298.15 | 0.508 | 12.948 | -3.86 |
Q.s.Y.MeA | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 62 | 33 | 1,891 | 749 | -102.99939 | 27.018 | 298.15 | 0.861 | 10.419 | -3.106 |
P.F.p.Q | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 34 | 328 | 227 | -102.34051 | 44.961 | 298.15 | 0.861 | 5.85 | -1.744 |
V.Mev.Mev.MeC | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 68 | 30 | 3,491 | 347 | -95.71068 | 53.773 | 298.15 | 0.618 | 13.214 | -3.94 |
Y.I.N.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 35 | 993 | 465 | -107.4285 | 63.042 | 298.15 | 0.49 | 8.066 | -2.405 |
V.N.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 36 | 1,336 | 479 | -108.93477 | 53.716 | 298.15 | 0.44 | 10.312 | -3.074 |
P.T.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 27 | 1,516 | 239 | -86.03016 | 11.422 | 298.15 | 0.532 | 12.474 | -3.719 |
N.C.Q.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 295 | 295 | -92.95584 | 29.449 | 298.15 | 1.154 | 6.296 | -1.877 |
MeT.Mes.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 32 | 2,448 | 388 | -103.93614 | 36.358 | 298.15 | 0.391 | 11.09 | -3.306 |
f.Y.N.w | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 45 | 1,117 | 789 | -130.12115 | 8.427 | 298.15 | 0.635 | 9.795 | -2.92 |
MeS.Meq.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 68 | 35 | 3,603 | 1,248 | -109.31888 | 18.376 | 298.15 | 0.681 | 12.648 | -3.771 |
s.S.C.s | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 44 | 24 | 343 | 332 | -79.40519 | 18.191 | 298.15 | 0.713 | 5.776 | -1.722 |
F.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 888 | 398 | -93.40109 | 20.409 | 298.15 | 0.888 | 9.695 | -2.89 |
Y.MeS.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 41 | 2,544 | 1,253 | -122.29894 | 52.299 | 298.15 | 0.573 | 10.723 | -3.197 |
i.s.F.s | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 61 | 31 | 1,039 | 266 | -96.48885 | 35.352 | 298.15 | 0.577 | 9.625 | -2.87 |
L.F.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 35 | 4,648 | 1,133 | -108.26206 | 11.413 | 298.15 | 0.516 | 14.503 | -4.324 |
Men.F.L.f | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 76 | 39 | 3,504 | 1,140 | -116.07828 | 13.845 | 298.15 | 0.67 | 13.106 | -3.908 |
F.N.S.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 527 | 387 | -96.64645 | 24.201 | 298.15 | 1.032 | 7.656 | -2.283 |
MeC.Mev.p.T | CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 61 | 29 | 1,887 | 166 | -92.44526 | 56.681 | 298.15 | 0.425 | 12.307 | -3.669 |
S.q.Mes.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C1=O | 4 | 52 | 27 | 401 | 115 | -88.09288 | 63.698 | 298.15 | 0.487 | 6.894 | -2.055 |
C.V.G.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 54 | 28 | 865 | 246 | -85.27298 | 15.531 | 298.15 | 0.441 | 10.805 | -3.221 |
F.MeI.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 35 | 4,098 | 686 | -108.26009 | 49.086 | 298.15 | 0.365 | 13.877 | -4.137 |
N.G.C.s | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 43 | 24 | 205 | 202 | -77.7773 | 44.878 | 298.15 | 1.112 | 5.318 | -1.585 |
T.S.V.P | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 842 | 152 | -86.92755 | 25.291 | 298.15 | 0.347 | 10.033 | -2.991 |
N.W.t.G | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 59 | 33 | 898 | 620 | -100.32916 | 21.698 | 298.15 | 1.137 | 9.029 | -2.692 |
W.MeS.A.C | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 1,472 | 761 | -97.07785 | 14.093 | 298.15 | 1.029 | 11.707 | -3.49 |
I.I.S.G | 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 | 1,375 | 204 | -83.86818 | 33.141 | 298.15 | 0.554 | 11.428 | -3.407 |
I.F.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 2,095 | 640 | -108.57431 | 39.027 | 298.15 | 0.967 | 11.415 | -3.403 |
Mev.Mev.Mev.C | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 68 | 30 | 3,837 | 182 | -95.71164 | 25.902 | 298.15 | 0.591 | 14.844 | -4.426 |
S.C.A.t | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 46 | 24 | 1,045 | 347 | -78.51496 | 18.864 | 298.15 | 0.547 | 9.512 | -2.836 |
W.Mev.G.MeQ | CC(C)[C@@H]1C(=O)NCC(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 70 | 36 | 2,636 | 647 | -108.92912 | 11.495 | 298.15 | 0.659 | 12.553 | -3.743 |
A.Men.Men.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 58 | 30 | 875 | 77 | -96.86492 | 48.319 | 298.15 | 0.448 | 10.797 | -3.219 |
MeQ.Q.Q.MeW | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 81 | 43 | 653 | 279 | -131.4243 | 56.471 | 298.15 | 0.666 | 7.733 | -2.305 |
P.N.Q.MeA | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 58 | 30 | 838 | 287 | -94.95215 | 15.542 | 298.15 | 0.58 | 10.009 | -2.984 |
Meq.V.Q.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 36 | 1,563 | 451 | -115.13208 | 26.215 | 298.15 | 0.414 | 11.848 | -3.533 |
W.W.W.a | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 47 | 1,230 | 872 | -131.87038 | 16.214 | 298.15 | 1.397 | 10.479 | -3.124 |
a.T.Men.T | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 28 | 1,706 | 307 | -91.26869 | 44.474 | 298.15 | 0.422 | 11.346 | -3.383 |
Men.I.q.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 75 | 35 | 2,811 | 517 | -111.79533 | 63.602 | 298.15 | 0.275 | 12.352 | -3.683 |
MeW.w.W.MeN | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 92 | 52 | 2,465 | 1,287 | -147.85982 | 14.391 | 298.15 | 1.032 | 11.674 | -3.481 |
G.A.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 46 | 22 | 558 | 26 | -70.30238 | 53.284 | 298.15 | 0.362 | 10.878 | -3.243 |
C.Mel.F.MeS | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 67 | 33 | 4,651 | 1,164 | -102.00205 | 8.561 | 298.15 | 0.682 | 14.724 | -4.39 |
p.F.Mec.A | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 58 | 30 | 734 | 149 | -90.60195 | 17.082 | 298.15 | 0.533 | 11.037 | -3.291 |
T.I.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,804 | 829 | -93.45388 | 27.827 | 298.15 | 0.569 | 12.963 | -3.865 |
C.P.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 121 | 121 | -79.03813 | 29.903 | 298.15 | 0.851 | 5.251 | -1.566 |
W.L.Mey.Mew | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 94 | 50 | 6,869 | 2,266 | -144.03785 | 27.346 | 298.15 | 0.852 | 13.59 | -4.052 |
Y.MeC.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 68 | 34 | 4,272 | 868 | -104.17709 | 5.92 | 298.15 | 0.988 | 14.168 | -4.224 |
I.Mey.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 63 | 31 | 3,173 | 315 | -95.6048 | 25.394 | 298.15 | 0.445 | 13.47 | -4.016 |
Mes.Y.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 33 | 1,528 | 512 | -102.72669 | 18.249 | 298.15 | 0.681 | 10.904 | -3.251 |
C.Y.G.S | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N1 | 4 | 50 | 28 | 617 | 409 | -87.07701 | 9.631 | 298.15 | 0.888 | 9.004 | -2.685 |
L.T.Meq.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)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 35 | 2,944 | 775 | -112.69963 | 25.052 | 298.15 | 0.406 | 13.215 | -3.94 |
V.Mec.F.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 74 | 39 | 4,101 | 1,847 | -114.23778 | 25.508 | 298.15 | 0.944 | 13.388 | -3.992 |
A.S.A.W | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 458 | 198 | -90.66781 | 28.227 | 298.15 | 0.59 | 8.853 | -2.64 |
G.N.MeN.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 52 | 29 | 272 | 129 | -92.95627 | 35.229 | 298.15 | 0.766 | 6.822 | -2.034 |
N.N.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 29 | 257 | 145 | -92.95942 | 77.139 | 298.15 | 0.564 | 4.588 | -1.368 |
W.Y.L.Y | CC(C)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 | 85 | 46 | 2,513 | 1,254 | -134.03753 | 22.052 | 298.15 | 1.17 | 11.851 | -3.533 |
I.Q.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 27 | 1,527 | 235 | -86.30272 | 48.757 | 298.15 | 0.609 | 11.355 | -3.385 |
A.Q.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,608 | 1,525 | -108.93287 | 15.859 | 298.15 | 0.637 | 11.741 | -3.501 |
Q.a.C.T | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 981 | 340 | -87.28495 | 27.63 | 298.15 | 0.785 | 9.553 | -2.848 |
t.W.G.Mel | CC(C)C[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 67 | 34 | 3,158 | 942 | -103.33537 | 19.713 | 298.15 | 0.703 | 13.745 | -4.098 |
Y.Mes.MeF.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 77 | 39 | 3,759 | 487 | -117.71812 | 28.558 | 298.15 | 0.384 | 13.878 | -4.138 |
Mev.V.S.S | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,609 | 338 | -87.93327 | 62.192 | 298.15 | 0.346 | 10.561 | -3.149 |
I.Mes.Mes.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 71 | 35 | 3,302 | 1,078 | -110.05694 | 24.091 | 298.15 | 0.527 | 11.964 | -3.567 |
Y.F.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 41 | 1,412 | 404 | -119.05019 | 21.992 | 298.15 | 0.573 | 12.097 | -3.607 |
F.MeG.W.G | CN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C1=O | 4 | 61 | 34 | 576 | 303 | -98.32325 | 14.024 | 298.15 | 0.653 | 9.65 | -2.877 |
P.Q.W.Y | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 42 | 286 | 202 | -123.73037 | 28.398 | 298.15 | 0.725 | 6.308 | -1.881 |
L.A.N.T | 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)NC1=O | 4 | 57 | 28 | 1,257 | 346 | -90.36945 | 31.006 | 298.15 | 0.429 | 11.326 | -3.377 |
C.P.V.T | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 897 | 188 | -86.11158 | 36.534 | 298.15 | 0.708 | 10.584 | -3.155 |
C.I.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 2,928 | 930 | -94.84991 | 4.504 | 298.15 | 0.786 | 14.171 | -4.225 |
F.Met.Y.W | 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 | 3,710 | 1,736 | -130.85601 | 19.219 | 298.15 | 1.16 | 13.629 | -4.064 |
A.MeS.l.Q | CC(C)C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 3,198 | 837 | -93.53161 | 23.34 | 298.15 | 0.694 | 12.49 | -3.724 |
G.A.Q.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 30 | 805 | 392 | -92.59941 | 17.007 | 298.15 | 1.103 | 10.414 | -3.105 |
Mei.T.P.S | 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](CO)C(=O)N1C | 4 | 61 | 29 | 2,036 | 312 | -93.25844 | 32.223 | 298.15 | 0.578 | 11.653 | -3.474 |
MeS.V.T.MeG | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,442 | 77 | -84.77551 | 45.466 | 298.15 | 0.41 | 12.863 | -3.835 |
S.G.V.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 895 | 482 | -93.83376 | 22.65 | 298.15 | 0.829 | 9.858 | -2.939 |
S.Q.W.MeQ | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 4 | 72 | 39 | 1,404 | 1,032 | -119.48916 | 7.759 | 298.15 | 0.907 | 10.3 | -3.071 |
MeN.V.W.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 37 | 1,985 | 346 | -112.10486 | 32.695 | 298.15 | 0.27 | 11.561 | -3.447 |
L.MeW.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 89 | 45 | 5,615 | 2,830 | -131.40308 | 33.824 | 298.15 | 0.595 | 13.145 | -3.919 |
C.Q.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 895 | 608 | -96.94276 | 14.517 | 298.15 | 0.875 | 8.95 | -2.668 |
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