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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Met.Mec.W.t.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 91 | 45 | 3,487 | 500 | -139.32172 | 43.2 | 298.15 | 0.308 | 12.922 | -3.853 |
I.C.MeA.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 77 | 38 | 3,273 | 940 | -116.10073 | 14.315 | 298.15 | 0.581 | 13.534 | -4.035 |
S.P.Men.Meq.S | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 5 | 73 | 38 | 499 | 176 | -122.25468 | 70.498 | 298.15 | 0.568 | 6.964 | -2.076 |
V.p.I.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 47 | 5,430 | 2,725 | -138.65993 | 18.585 | 298.15 | 0.966 | 13.627 | -4.063 |
C.N.G.MeG.G | CN1CC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC1=O | 5 | 49 | 27 | 321 | 186 | -86.55165 | 41.6 | 298.15 | 0.502 | 5.609 | -1.672 |
C.L.I.y.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 40 | 3,763 | 2,703 | -125.25415 | 16.519 | 298.15 | 0.667 | 13.322 | -3.972 |
l.l.A.l.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 86 | 37 | 8,392 | 3,625 | -117.98523 | 69.897 | 298.15 | 0.306 | 14.863 | -4.431 |
i.P.Y.P.q | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 43 | 3,053 | 1,511 | -131.92437 | 14.998 | 298.15 | 0.821 | 11.9 | -3.548 |
q.Q.Q.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 1,335 | 538 | -132.03708 | 10.622 | 298.15 | 0.674 | 11.08 | -3.303 |
t.W.MeW.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 108 | 58 | 3,296 | 1,888 | -167.77654 | 45.704 | 298.15 | 0.541 | 11.747 | -3.502 |
Mec.V.S.l.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)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 79 | 36 | 6,408 | 3,322 | -115.7921 | 18.671 | 298.15 | 0.803 | 13.823 | -4.121 |
MeQ.Y.T.i.Mec | 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](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 88 | 44 | 7,513 | 3,401 | -138.08976 | 16.513 | 298.15 | 0.557 | 13.965 | -4.164 |
V.S.S.F.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 41 | 1,034 | 296 | -124.21896 | 36.436 | 298.15 | 0.567 | 10.294 | -3.069 |
I.G.N.Mec.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 68 | 34 | 4,356 | 1,711 | -108.79469 | 29.123 | 298.15 | 0.744 | 12.041 | -3.59 |
MeA.I.I.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 35 | 3,297 | 591 | -112.62729 | 25.994 | 298.15 | 0.499 | 13.655 | -4.071 |
F.G.A.Q.P | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 36 | 116 | 35 | -109.85824 | 68.192 | 298.15 | 0.488 | 5.956 | -1.776 |
I.F.A.W.V | 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)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 45 | 2,683 | 660 | -133.33296 | 29.126 | 298.15 | 0.582 | 12.282 | -3.662 |
f.C.MeT.MeT.f | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 85 | 44 | 2,167 | 417 | -133.80606 | 62.411 | 298.15 | 0.388 | 10.431 | -3.11 |
MeN.MeT.T.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 74 | 36 | 1,338 | 90 | -116.7792 | 73.028 | 298.15 | 0.2 | 12.161 | -3.626 |
W.F.V.MeT.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 47 | 2,230 | 721 | -140.56985 | 39.924 | 298.15 | 0.296 | 12.387 | -3.693 |
V.W.G.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 44 | 3,560 | 1,965 | -130.16416 | 29.324 | 298.15 | 0.514 | 13.07 | -3.897 |
MeA.V.L.MeA.MeY | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 85 | 40 | 4,021 | 328 | -124.27331 | 34.245 | 298.15 | 0.494 | 14.791 | -4.41 |
S.T.N.MeW.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 51 | 1,777 | 836 | -152.53306 | 16.658 | 298.15 | 0.518 | 11.686 | -3.484 |
p.N.T.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 72 | 36 | 2,529 | 1,326 | -114.94953 | 16.913 | 298.15 | 0.899 | 11.307 | -3.371 |
N.I.P.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 73 | 35 | 2,369 | 915 | -110.79408 | 15.769 | 298.15 | 0.591 | 12.652 | -3.772 |
C.W.T.P.Q | C[C@@H](O)[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]2CCCN2C1=O | 5 | 80 | 43 | 997 | 773 | -131.24256 | 17.693 | 298.15 | 0.809 | 8.333 | -2.485 |
I.A.A.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 78 | 37 | 3,520 | 906 | -113.86752 | 49.095 | 298.15 | 0.496 | 12.83 | -3.825 |
C.N.V.A.W | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 75 | 40 | 1,839 | 1,087 | -121.85325 | 46.713 | 298.15 | 0.695 | 10.385 | -3.096 |
MeG.Y.C.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 5 | 79 | 42 | 2,307 | 1,277 | -127.49146 | 28.318 | 298.15 | 0.544 | 11.238 | -3.351 |
l.N.I.S.A | 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)[C@H](CO)NC1=O | 5 | 73 | 35 | 1,831 | 691 | -112.70825 | 32.354 | 298.15 | 0.411 | 11.54 | -3.441 |
T.W.s.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 1,364 | 1,003 | -147.7624 | 28.627 | 298.15 | 0.82 | 9.596 | -2.861 |
MeA.Mel.G.N.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 78 | 36 | 4,863 | 708 | -114.97328 | 38.435 | 298.15 | 0.575 | 14.002 | -4.175 |
G.T.W.Men.Men | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 43 | 1,860 | 760 | -132.33338 | 7.302 | 298.15 | 0.503 | 11.979 | -3.572 |
Q.G.G.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 62 | 33 | 251 | 156 | -106.54034 | 37.539 | 298.15 | 0.767 | 6.699 | -1.997 |
Q.L.V.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 81 | 37 | 4,015 | 1,196 | -118.14489 | 50.197 | 298.15 | 0.368 | 12.239 | -3.649 |
MeW.G.MeV.T.S | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 5 | 78 | 40 | 1,676 | 392 | -123.4054 | 59.71 | 298.15 | 0.276 | 11.791 | -3.515 |
s.Y.Y.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 46 | 896 | 605 | -141.3045 | 15.142 | 298.15 | 0.77 | 9.086 | -2.709 |
V.A.q.q.p | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 74 | 37 | 675 | 153 | -117.30489 | 61.041 | 298.15 | 0.511 | 9.239 | -2.755 |
Men.MeV.Mey.S.Met | CC(C)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 88 | 44 | 3,168 | 271 | -138.90876 | 32.147 | 298.15 | 0.247 | 13.164 | -3.925 |
MeT.A.G.L.MeV | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 72 | 33 | 2,398 | 135 | -106.2137 | 32.956 | 298.15 | 0.318 | 13.751 | -4.1 |
P.MeT.C.Men.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 76 | 39 | 2,514 | 864 | -124.60696 | 18.061 | 298.15 | 0.952 | 11.35 | -3.384 |
I.G.A.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 57 | 28 | 840 | 169 | -88.46764 | 16.51 | 298.15 | 0.452 | 11.234 | -3.349 |
I.L.I.P.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 37 | 3,085 | 1,465 | -117.04967 | 27.586 | 298.15 | 0.407 | 13.323 | -3.972 |
Mei.n.Mei.C.T | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 83 | 39 | 4,146 | 1,303 | -125.44953 | 47.045 | 298.15 | 0.561 | 11.814 | -3.522 |
F.T.T.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 68 | 35 | 776 | 109 | -109.34023 | 55.304 | 298.15 | 0.384 | 10.753 | -3.206 |
Mew.T.A.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 46 | 3,011 | 972 | -137.40079 | 23.507 | 298.15 | 0.603 | 12.776 | -3.809 |
G.T.MeQ.V.MeQ | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 77 | 38 | 1,465 | 338 | -122.37075 | 61.646 | 298.15 | 0.302 | 10.795 | -3.218 |
A.MeI.G.T.Mec | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 5 | 67 | 32 | 2,449 | 170 | -103.12634 | 34.231 | 298.15 | 0.548 | 13.628 | -4.063 |
MeS.A.p.MeQ.MeS | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 72 | 36 | 1,817 | 247 | -115.75689 | 48.203 | 298.15 | 0.47 | 11.191 | -3.337 |
L.A.F.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 87 | 45 | 3,752 | 2,208 | -136.1637 | 17.919 | 298.15 | 0.497 | 11.961 | -3.566 |
T.MeV.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 33 | 2,188 | 564 | -106.29444 | 22.942 | 298.15 | 0.471 | 12.523 | -3.734 |
S.S.F.S.C | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 64 | 35 | 771 | 648 | -110.30134 | 16.23 | 298.15 | 0.955 | 8.19 | -2.442 |
MeW.s.P.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 91 | 47 | 4,259 | 2,271 | -139.55358 | 25.724 | 298.15 | 0.656 | 12.22 | -3.643 |
V.Q.W.Q.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 656 | 376 | -138.66919 | 13.022 | 298.15 | 0.456 | 9.943 | -2.964 |
L.V.A.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 35 | 5,839 | 1,578 | -111.64742 | 21.459 | 298.15 | 0.505 | 14.2 | -4.234 |
L.MeA.T.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 5 | 88 | 45 | 3,885 | 1,381 | -137.81234 | 19.245 | 298.15 | 0.854 | 13.554 | -4.041 |
V.a.y.p.a | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 5 | 71 | 36 | 1,451 | 335 | -110.60643 | 19.353 | 298.15 | 0.614 | 12.538 | -3.738 |
A.V.Mev.Mef.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 41 | 5,952 | 329 | -126.53274 | 23.41 | 298.15 | 0.344 | 14.654 | -4.369 |
MeY.L.F.A.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 45 | 4,653 | 2,155 | -136.00171 | 16.312 | 298.15 | 0.595 | 14.058 | -4.191 |
F.S.F.a.MeF | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 84 | 45 | 1,624 | 733 | -131.87626 | 56.484 | 298.15 | 0.618 | 10.528 | -3.139 |
n.A.Met.Mev.Men | CC(C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 77 | 38 | 2,615 | 339 | -122.36437 | 41.765 | 298.15 | 0.131 | 12.861 | -3.835 |
C.Mew.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 4,220 | 2,730 | -140.73514 | 6.993 | 298.15 | 0.962 | 14.134 | -4.214 |
MeL.A.MeS.MeS.MeV | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 79 | 36 | 4,400 | 427 | -116.59652 | 22.357 | 298.15 | 0.277 | 14.603 | -4.354 |
MeY.F.Y.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 98 | 52 | 4,523 | 2,244 | -155.1259 | 17.596 | 298.15 | 0.815 | 13.241 | -3.948 |
V.N.T.W.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 47 | 1,760 | 745 | -140.73013 | 20.947 | 298.15 | 0.517 | 11.895 | -3.547 |
A.c.c.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 74 | 41 | 1,649 | 1,218 | -124.40307 | 9.673 | 298.15 | 1.117 | 11.141 | -3.322 |
Q.P.W.MeA.Q | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 85 | 45 | 1,096 | 524 | -136.75915 | 30.951 | 298.15 | 0.703 | 9.05 | -2.698 |
S.G.W.MeA.G | C[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 62 | 34 | 710 | 344 | -103.50556 | 41.851 | 298.15 | 0.903 | 9.12 | -2.719 |
N.T.Mes.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 34 | 450 | 66 | -109.43217 | 58.875 | 298.15 | 0.325 | 8.185 | -2.44 |
P.S.L.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 34 | 1,728 | 774 | -107.43599 | 12.463 | 298.15 | 0.837 | 11.067 | -3.3 |
y.I.y.MeI.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 105 | 50 | 7,346 | 2,393 | -152.74266 | 43.504 | 298.15 | 0.392 | 13.372 | -3.987 |
W.Y.P.W.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 5 | 103 | 58 | 1,822 | 1,525 | -164.42138 | 10.09 | 298.15 | 0.861 | 10.196 | -3.04 |
P.I.V.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 34 | 2,145 | 250 | -107.47125 | 70.556 | 298.15 | 0.365 | 12.844 | -3.829 |
MeT.Q.i.Q.t | 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)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 41 | 2,228 | 753 | -132.7758 | 36.144 | 298.15 | 0.422 | 11.57 | -3.45 |
C.Mef.n.MeV.A | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 77 | 39 | 2,339 | 430 | -120.44496 | 11.162 | 298.15 | 0.414 | 13.509 | -4.028 |
P.A.N.P.MeY | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 40 | 1,448 | 442 | -122.42306 | 13.446 | 298.15 | 0.727 | 11.661 | -3.477 |
L.Met.G.C.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 76 | 35 | 3,158 | 730 | -112.62573 | 14.23 | 298.15 | 0.668 | 14.309 | -4.266 |
MeY.T.Y.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 51 | 2,381 | 632 | -154.51419 | 23.497 | 298.15 | 0.65 | 12.742 | -3.799 |
G.Men.V.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 5 | 69 | 33 | 1,842 | 169 | -105.48058 | 45.724 | 298.15 | 0.274 | 12.565 | -3.746 |
N.p.V.P.MeN | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 1,130 | 289 | -119.45388 | 39.079 | 298.15 | 0.586 | 10.222 | -3.048 |
L.A.MeN.MeL.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 85 | 40 | 4,282 | 1,128 | -127.8093 | 28.271 | 298.15 | 0.291 | 13.316 | -3.97 |
A.A.F.W.MeV | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 83 | 43 | 2,380 | 506 | -127.002 | 88.147 | 298.15 | 0.303 | 10.948 | -3.264 |
N.I.F.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 53 | 2,411 | 1,123 | -155.62662 | 20.738 | 298.15 | 0.814 | 12.967 | -3.866 |
L.I.Y.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 41 | 3,911 | 1,881 | -127.60886 | 30.15 | 298.15 | 0.762 | 11.612 | -3.462 |
V.F.Q.l.MeS | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C1=O | 5 | 86 | 42 | 2,422 | 965 | -130.76538 | 72.573 | 298.15 | 0.241 | 12.157 | -3.625 |
s.Q.G.Mes.Mes | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 5 | 63 | 33 | 1,570 | 640 | -108.16403 | 32.095 | 298.15 | 1.034 | 10.087 | -3.008 |
F.MeN.Y.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 46 | 1,868 | 433 | -140.23468 | 39.646 | 298.15 | 0.301 | 11.499 | -3.428 |
P.Y.Meq.Q.Mes | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 5 | 86 | 45 | 1,333 | 507 | -140.3308 | 26.364 | 298.15 | 0.555 | 10.252 | -3.057 |
Meq.Q.MeG.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N1C | 5 | 80 | 39 | 3,473 | 1,039 | -125.53336 | 42.264 | 298.15 | 0.441 | 11.601 | -3.459 |
A.W.Q.P.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 455 | 177 | -138.82766 | 42.437 | 298.15 | 0.617 | 9.51 | -2.835 |
Mew.G.Met.MeW.Mew | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 5 | 105 | 57 | 5,380 | 1,476 | -164.60008 | 35.667 | 298.15 | 0.525 | 12.968 | -3.866 |
l.MeN.N.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 86 | 41 | 3,263 | 1,139 | -131.87255 | 31.045 | 298.15 | 0.43 | 13.026 | -3.884 |
A.Mei.Y.A.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 73 | 36 | 3,335 | 721 | -111.61293 | 34.36 | 298.15 | 0.473 | 12.769 | -3.807 |
G.I.N.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O | 5 | 80 | 40 | 3,428 | 1,932 | -124.43649 | 17.269 | 298.15 | 0.619 | 12.31 | -3.67 |
Y.T.N.V.c | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 5 | 76 | 40 | 1,685 | 900 | -125.42436 | 21.239 | 298.15 | 0.67 | 10.951 | -3.265 |
S.T.C.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 42 | 642 | 282 | -128.37902 | 17.576 | 298.15 | 0.741 | 10.047 | -2.996 |
F.F.I.Q.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 103 | 54 | 2,274 | 598 | -157.88702 | 19.357 | 298.15 | 0.491 | 12.634 | -3.767 |
I.f.MeI.T.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 95 | 46 | 5,059 | 1,827 | -139.15492 | 43.723 | 298.15 | 0.277 | 14.898 | -4.442 |
L.Men.T.W.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 91 | 47 | 5,033 | 2,152 | -145.00237 | 26.06 | 298.15 | 0.976 | 12.485 | -3.723 |
I.F.C.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 47 | 1,586 | 964 | -139.90908 | 33.148 | 298.15 | 0.723 | 10.24 | -3.053 |
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