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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeL.W.N.Mec | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 74 | 38 | 4,088 | 1,769 | -115.34174 | 27.866 | 298.15 | 0.633 | 12.654 | -3.773 |
Mef.G.Mef.MeY | CN1C(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 77 | 41 | 2,773 | 269 | -119.04226 | 5.714 | 298.15 | 0.328 | 14.946 | -4.456 |
P.C.Q.MeA | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 55 | 28 | 970 | 239 | -88.54167 | 23.446 | 298.15 | 0.956 | 10.45 | -3.116 |
L.I.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 80 | 36 | 5,782 | 1,139 | -110.52749 | 23.05 | 298.15 | 0.49 | 14.894 | -4.441 |
T.T.t.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,989 | 450 | -95.17684 | 36.459 | 298.15 | 0.487 | 12.336 | -3.678 |
Q.L.MeL.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 72 | 33 | 3,635 | 1,324 | -106.20223 | 51.851 | 298.15 | 0.368 | 11.988 | -3.574 |
Y.N.F.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 2,507 | 1,484 | -122.37387 | 3.881 | 298.15 | 0.855 | 12.878 | -3.84 |
Y.V.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 2,587 | 886 | -102.8394 | 15.892 | 298.15 | 0.531 | 13.154 | -3.922 |
N.Met.t.C | C[C@H](O)[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 29 | 917 | 279 | -94.51055 | 41.373 | 298.15 | 0.415 | 8.88 | -2.648 |
T.L.MeN.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 57 | 28 | 1,136 | 112 | -90.36926 | 42.067 | 298.15 | 0.225 | 10.501 | -3.131 |
P.F.F.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 65 | 35 | 793 | 449 | -102.31782 | 17.774 | 298.15 | 1.039 | 9.669 | -2.883 |
MeG.Mey.N.C | CN1CC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C1=O | 4 | 59 | 32 | 1,657 | 435 | -99.01122 | 5.822 | 298.15 | 0.435 | 11.683 | -3.483 |
P.C.F.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 4 | 66 | 36 | 1,486 | 860 | -106.39853 | 6.017 | 298.15 | 1.264 | 11.199 | -3.339 |
P.V.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 27 | 1,779 | 228 | -85.13055 | 20.186 | 298.15 | 0.591 | 12.607 | -3.759 |
V.A.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 677 | 133 | -79.69564 | 37.427 | 298.15 | 0.478 | 9.855 | -2.938 |
V.Mei.Mey.Q | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 79 | 38 | 7,028 | 1,072 | -117.93557 | 10.087 | 298.15 | 0.628 | 14.218 | -4.239 |
MeN.A.W.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 1,731 | 1,034 | -122.06153 | 46.869 | 298.15 | 1.02 | 9.29 | -2.77 |
I.C.i.l | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 68 | 30 | 4,103 | 1,346 | -95.71877 | 6.906 | 298.15 | 0.805 | 14.143 | -4.217 |
Q.L.S.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 420 | 240 | -112.99774 | 56.55 | 298.15 | 0.593 | 7.483 | -2.231 |
G.l.MeN.Met | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 60 | 29 | 2,093 | 301 | -93.52846 | 41.549 | 298.15 | 0.439 | 12.896 | -3.845 |
i.t.Y.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 65 | 33 | 1,722 | 600 | -103.73513 | 25.453 | 298.15 | 0.53 | 11.715 | -3.493 |
L.G.F.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 60 | 30 | 795 | 220 | -90.52203 | 13.68 | 298.15 | 0.415 | 11.652 | -3.474 |
A.F.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 73 | 38 | 1,886 | 663 | -110.99508 | 21.079 | 298.15 | 0.703 | 12.389 | -3.694 |
Q.A.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,231 | 393 | -86.38356 | 43.318 | 298.15 | 0.729 | 9.2 | -2.743 |
N.MeW.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 1,450 | 579 | -124.92726 | 58.643 | 298.15 | 0.3 | 10.417 | -3.106 |
I.f.MeN.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 78 | 37 | 6,600 | 1,730 | -113.85396 | 4.597 | 298.15 | 0.494 | 15.19 | -4.529 |
S.C.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 32 | 864 | 722 | -99.90673 | 20.034 | 298.15 | 1.344 | 9.07 | -2.704 |
V.N.T.MeG | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,081 | 168 | -87.20202 | 84.027 | 298.15 | 0.298 | 9.57 | -2.853 |
Meq.L.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](CCC(N)=O)N(C)C1=O | 4 | 79 | 38 | 3,405 | 997 | -121.45962 | 41.947 | 298.15 | 0.512 | 12.692 | -3.784 |
T.F.A.MeN | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 61 | 32 | 1,101 | 205 | -98.92303 | 66.17 | 298.15 | 0.463 | 10.182 | -3.036 |
V.L.P.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 28 | 2,212 | 579 | -88.38003 | 48.835 | 298.15 | 0.752 | 11.315 | -3.373 |
Y.C.L.Mef | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 38 | 4,239 | 1,896 | -113.73738 | 5.589 | 298.15 | 0.767 | 14.525 | -4.331 |
P.V.Q.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 459 | 114 | -101.29355 | 18.991 | 298.15 | 0.243 | 8.482 | -2.529 |
L.Mel.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 82 | 34 | 11,340 | 1,753 | -108.30945 | 20.892 | 298.15 | 0.729 | 15.051 | -4.488 |
L.Met.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 70 | 35 | 3,165 | 1,054 | -108.42206 | 30.546 | 298.15 | 0.798 | 12.675 | -3.779 |
f.Y.G.F | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 68 | 38 | 385 | 137 | -109.54958 | 12.025 | 298.15 | 0.587 | 10.276 | -3.064 |
f.Y.MeA.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 71 | 37 | 3,541 | 597 | -111.38599 | 11.593 | 298.15 | 0.72 | 14.338 | -4.275 |
A.P.F.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 37 | 676 | 311 | -106.81886 | 33.687 | 298.15 | 0.98 | 9.006 | -2.685 |
Q.Mec.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 38 | 1,748 | 890 | -115.34978 | 36.217 | 298.15 | 0.675 | 10.416 | -3.106 |
L.MeS.G.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 60 | 30 | 1,847 | 308 | -92.42251 | 20.295 | 298.15 | 0.594 | 11.91 | -3.551 |
Mey.Y.G.S | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 63 | 35 | 883 | 276 | -105.96742 | 28.422 | 298.15 | 0.538 | 8.875 | -2.646 |
I.V.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 5,098 | 1,236 | -95.71903 | 19.949 | 298.15 | 0.541 | 13.588 | -4.051 |
T.Y.a.T | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 1,241 | 302 | -97.40873 | 27.831 | 298.15 | 0.564 | 11.376 | -3.392 |
A.W.Q.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 39 | 1,769 | 999 | -114.32022 | 12.771 | 298.15 | 1.063 | 11.208 | -3.342 |
Mes.Q.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 72 | 33 | 3,102 | 541 | -106.19877 | 68.369 | 298.15 | 0.203 | 11.537 | -3.44 |
W.P.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 401 | 399 | -117.59221 | 17.413 | 298.15 | 1.032 | 6.931 | -2.067 |
W.V.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 42 | 1,274 | 691 | -124.73289 | 20.428 | 298.15 | 0.637 | 10.795 | -3.219 |
S.Q.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 27 | 327 | 41 | -87.20179 | 84.686 | 298.15 | 0.216 | 7.6 | -2.266 |
w.Mec.Q.MeV | CC(C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 74 | 38 | 3,819 | 1,320 | -115.34956 | 21.147 | 298.15 | 0.709 | 12.465 | -3.716 |
T.N.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 1,963 | 405 | -108.42394 | 29.186 | 298.15 | 0.543 | 12.701 | -3.787 |
Met.I.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 32 | 4,100 | 1,011 | -102.02618 | 26.069 | 298.15 | 0.73 | 12.708 | -3.789 |
L.I.w.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 41 | 3,334 | 1,582 | -120.49492 | 25.322 | 298.15 | 0.666 | 13.686 | -4.08 |
N.A.F.Men | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 1,376 | 469 | -101.34914 | 15.762 | 298.15 | 0.591 | 11.157 | -3.326 |
Mey.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 73 | 35 | 3,804 | 660 | -107.2615 | 34.101 | 298.15 | 0.582 | 13.165 | -3.925 |
n.y.Y.n | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 70 | 40 | 1,481 | 1,052 | -121.22835 | 14.678 | 298.15 | 0.937 | 9.703 | -2.893 |
P.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 1,627 | 323 | -97.76278 | 25.394 | 298.15 | 0.739 | 11.804 | -3.519 |
s.G.P.Y | O=C1N[C@H](CO)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 53 | 29 | 326 | 232 | -89.1572 | 24.32 | 298.15 | 0.866 | 7.088 | -2.113 |
Q.C.N.MeW | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 496 | 287 | -115.50899 | 44.178 | 298.15 | 0.664 | 6.033 | -1.799 |
V.Mey.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 35 | 3,915 | 700 | -109.16737 | 39.149 | 298.15 | 0.414 | 13.323 | -3.972 |
F.n.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 979 | 367 | -104.51968 | 36.868 | 298.15 | 0.476 | 8.955 | -2.67 |
I.F.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,413 | 546 | -107.31192 | 25.166 | 298.15 | 0.664 | 11.435 | -3.409 |
s.N.MeA.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 60 | 29 | 2,048 | 235 | -93.53449 | 15.024 | 298.15 | 0.701 | 12.256 | -3.654 |
Q.I.C.Y | CC[C@H](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 | 68 | 35 | 3,069 | 1,549 | -108.51173 | 11.111 | 298.15 | 0.709 | 11.833 | -3.528 |
V.Mew.T.A | CC(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)C1=O | 4 | 67 | 34 | 3,162 | 838 | -103.33772 | 30.161 | 298.15 | 0.409 | 12.931 | -3.855 |
MeG.V.Q.T | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,423 | 323 | -90.37016 | 45.167 | 298.15 | 0.29 | 9.828 | -2.93 |
I.G.W.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 69 | 34 | 2,543 | 635 | -102.43708 | 25.633 | 298.15 | 0.489 | 13.362 | -3.984 |
c.C.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 47 | 26 | 473 | 455 | -84.19005 | 20.722 | 298.15 | 1.061 | 6.684 | -1.993 |
MeY.V.Mev.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 80 | 40 | 5,264 | 404 | -120.90728 | 10.186 | 298.15 | 0.631 | 15.086 | -4.498 |
c.Mey.a.c | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 4 | 56 | 30 | 1,887 | 706 | -92.59373 | 4.898 | 298.15 | 0.758 | 13.298 | -3.965 |
P.I.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 76 | 36 | 5,063 | 851 | -110.42719 | 14.246 | 298.15 | 0.524 | 14.374 | -4.286 |
MeN.MeS.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 64 | 31 | 1,870 | 271 | -98.85705 | 33.978 | 298.15 | 0.571 | 11.622 | -3.465 |
S.C.Mef.MeY | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 69 | 37 | 2,126 | 796 | -111.46416 | 7.894 | 298.15 | 0.509 | 12.493 | -3.725 |
C.T.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,149 | 378 | -88.01471 | 15.717 | 298.15 | 0.546 | 11.353 | -3.385 |
G.Q.F.N | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 32 | 595 | 477 | -98.1829 | 19.089 | 298.15 | 1.154 | 8.535 | -2.545 |
G.MeC.P.W | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 4 | 59 | 32 | 621 | 389 | -95.17128 | 8.71 | 298.15 | 0.941 | 10.184 | -3.036 |
Met.P.V.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 2,045 | 494 | -89.27483 | 17.639 | 298.15 | 0.633 | 11.617 | -3.464 |
Q.A.MeY.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 72 | 39 | 3,011 | 1,303 | -117.89755 | 9.889 | 298.15 | 0.976 | 13.375 | -3.988 |
F.MeF.C.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 61 | 33 | 789 | 217 | -96.99389 | 14.39 | 298.15 | 0.739 | 10.9 | -3.25 |
MeQ.MeL.Met.Q | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 76 | 36 | 4,003 | 589 | -115.8588 | 54.73 | 298.15 | 0.388 | 12.446 | -3.711 |
Y.Meq.F.G | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 4 | 68 | 37 | 2,607 | 1,172 | -110.65253 | 16.957 | 298.15 | 1.008 | 12.143 | -3.62 |
C.I.MeL.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 73 | 35 | 5,516 | 2,558 | -108.34897 | 7.241 | 298.15 | 0.618 | 14.61 | -4.356 |
W.S.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 1,978 | 1,236 | -103.41297 | 13.492 | 298.15 | 1.197 | 11.551 | -3.444 |
W.P.Meq.n | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 39 | 1,403 | 892 | -117.58946 | 6 | 298.15 | 0.871 | 10.69 | -3.187 |
s.V.N.S | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 920 | 411 | -88.09448 | 28.027 | 298.15 | 0.638 | 9.032 | -2.693 |
N.V.P.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 390 | 106 | -94.95943 | 53.81 | 298.15 | 0.43 | 7.038 | -2.098 |
V.L.a.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O | 4 | 61 | 27 | 1,666 | 79 | -86.14887 | 48.96 | 298.15 | 0.342 | 13.103 | -3.907 |
N.MeF.G.W | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]1Cc1ccccc1 | 4 | 68 | 38 | 462 | 203 | -111.15371 | 51.054 | 298.15 | 0.565 | 6.787 | -2.024 |
A.W.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,720 | 1,327 | -108.93366 | 22.522 | 298.15 | 0.809 | 11.902 | -3.548 |
N.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 2,093 | 1,407 | -109.82786 | 13.606 | 298.15 | 0.947 | 11.5 | -3.429 |
W.G.G.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 4 | 62 | 36 | 234 | 232 | -102.8987 | 34.967 | 298.15 | 1.272 | 6.351 | -1.893 |
Mes.Mes.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 61 | 29 | 3,145 | 661 | -95.16229 | 19.557 | 298.15 | 0.554 | 12.728 | -3.795 |
MeT.L.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 72 | 33 | 5,202 | 1,968 | -106.20039 | 34.187 | 298.15 | 0.678 | 13.297 | -3.964 |
n.W.Y.P | NC(=O)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 41 | 854 | 629 | -120.55744 | 10.029 | 298.15 | 1.057 | 9.487 | -2.829 |
Mev.Mew.C.S | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 68 | 35 | 3,113 | 857 | -106.5784 | 33.192 | 298.15 | 0.556 | 12.045 | -3.591 |
C.I.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 60 | 28 | 4,059 | 1,056 | -89.46175 | 5.73 | 298.15 | 0.849 | 14.478 | -4.317 |
L.G.W.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 64 | 34 | 1,152 | 715 | -102.59714 | 24.315 | 298.15 | 0.786 | 9.808 | -2.924 |
i.F.Y.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 43 | 2,497 | 857 | -126.2954 | 14.414 | 298.15 | 0.945 | 13.151 | -3.921 |
Y.MeT.Mei.Mel | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 82 | 38 | 6,623 | 944 | -118.6655 | 28.848 | 298.15 | 0.683 | 14.63 | -4.362 |
F.W.L.s | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 74 | 39 | 2,020 | 1,144 | -115.05744 | 6.515 | 298.15 | 0.7 | 12.136 | -3.618 |
V.s.N.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 52 | 27 | 734 | 291 | -88.09966 | 47.187 | 298.15 | 0.765 | 8.421 | -2.511 |
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