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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
s.Y.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 70 | 34 | 3,281 | 1,416 | -106.00407 | 24.837 | 298.15 | 0.603 | 13.124 | -3.913 |
S.C.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 32 | 426 | 288 | -99.00136 | 29.275 | 298.15 | 0.975 | 7.084 | -2.112 |
C.i.G.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 56 | 26 | 2,119 | 511 | -83.0516 | 10.04 | 298.15 | 0.72 | 13.2 | -3.936 |
C.MeQ.MeQ.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CCC(N)=O | 4 | 75 | 40 | 1,793 | 1,238 | -121.83753 | 18.039 | 298.15 | 0.596 | 9.762 | -2.91 |
MeY.Mef.MeY.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 87 | 45 | 7,727 | 1,196 | -132.62133 | 12.39 | 298.15 | 0.623 | 16.051 | -4.786 |
P.C.Mei.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 57 | 27 | 1,877 | 160 | -85.20694 | 28.847 | 298.15 | 0.626 | 12.489 | -3.724 |
MeQ.MeF.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 76 | 38 | 2,161 | 441 | -117.18697 | 31.964 | 298.15 | 0.255 | 11.845 | -3.531 |
F.Q.S.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 70 | 35 | 2,278 | 984 | -108.42071 | 18.639 | 298.15 | 0.507 | 11.651 | -3.474 |
c.S.V.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 25 | 1,083 | 423 | -80.86272 | 11.822 | 298.15 | 0.658 | 10.575 | -3.153 |
N.C.l.W | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 2,919 | 1,861 | -109.01248 | 8.24 | 298.15 | 0.972 | 12.578 | -3.75 |
S.Y.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 34 | 967 | 577 | -107.06525 | 29.068 | 298.15 | 0.737 | 8.109 | -2.418 |
y.w.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 37 | 1,261 | 580 | -108.7366 | 17.37 | 298.15 | 0.73 | 11.551 | -3.444 |
Mei.L.p.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 69 | 31 | 2,923 | 337 | -96.78682 | 16.37 | 298.15 | 0.618 | 14.1 | -4.204 |
Mev.l.l.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 76 | 32 | 5,858 | 889 | -101.97567 | 15.568 | 298.15 | 0.743 | 15.701 | -4.681 |
G.Mec.Y.N | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 4 | 56 | 31 | 1,027 | 463 | -95.84388 | 18.185 | 298.15 | 0.667 | 9.181 | -2.737 |
T.V.F.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 862 | 96 | -92.43165 | 52.727 | 298.15 | 0.27 | 11.397 | -3.398 |
Mes.MeC.MeC.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 59 | 29 | 2,621 | 712 | -94.41871 | 43.803 | 298.15 | 0.475 | 12.03 | -3.587 |
W.T.A.MeG | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 4 | 58 | 31 | 1,093 | 357 | -93.83809 | 47.977 | 298.15 | 0.604 | 9.795 | -2.92 |
Q.F.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 37 | 1,989 | 855 | -110.65471 | 13.628 | 298.15 | 0.883 | 11.494 | -3.427 |
s.T.Q.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 49 | 26 | 371 | 229 | -84.92966 | 40.444 | 298.15 | 0.755 | 6.511 | -1.941 |
S.Mei.Q.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 31 | 1,695 | 447 | -98.85505 | 21.754 | 298.15 | 0.587 | 11.467 | -3.419 |
MeL.Q.T.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 75 | 34 | 2,332 | 324 | -109.3675 | 52.866 | 298.15 | 0.399 | 13.223 | -3.942 |
P.a.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 979 | 95 | -78.79776 | 26.688 | 298.15 | 0.409 | 12.115 | -3.612 |
T.C.MeW.L | CC(C)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 | 3,460 | 1,135 | -109.7493 | 6.504 | 298.15 | 0.624 | 14.52 | -4.329 |
G.a.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)CNC1=O | 4 | 38 | 20 | 190 | 36 | -64.0522 | 32.63 | 298.15 | 0.36 | 7.796 | -2.324 |
W.V.A.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 74 | 40 | 972 | 391 | -115.57224 | 60.382 | 298.15 | 0.706 | 9.763 | -2.911 |
V.Y.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 3,539 | 1,093 | -104.09908 | 31.17 | 298.15 | 0.893 | 12.528 | -3.735 |
T.G.F.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 52 | 28 | 751 | 326 | -86.16988 | 10.171 | 298.15 | 0.625 | 10.191 | -3.038 |
F.W.W.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 92 | 53 | 1,463 | 1,164 | -146.75547 | 13.209 | 298.15 | 1.396 | 10.078 | -3.005 |
F.N.P.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 30 | 101 | 61 | -90.68415 | 64.908 | 298.15 | 0.521 | 3.981 | -1.187 |
Q.S.MeY.G | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 59 | 32 | 878 | 459 | -99.826 | 25.19 | 298.15 | 0.532 | 7.72 | -2.302 |
C.N.F.G | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 29 | 605 | 431 | -88.59718 | 8.314 | 298.15 | 1.09 | 9.971 | -2.973 |
p.n.n.Mev | CC(C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 61 | 31 | 747 | 96 | -98.12281 | 45.99 | 298.15 | 0.371 | 9.098 | -2.713 |
C.C.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 27 | 764 | 746 | -87.3547 | 8.852 | 298.15 | 1.19 | 8.804 | -2.625 |
W.L.Y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 86 | 43 | 5,547 | 2,265 | -127.73567 | 9.996 | 298.15 | 0.675 | 14.341 | -4.276 |
P.G.Y.Y | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 63 | 35 | 619 | 365 | -104.05935 | 7.258 | 298.15 | 0.859 | 10.273 | -3.063 |
Q.i.Mey.Mel | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 82 | 39 | 5,036 | 1,410 | -121.09691 | 16.263 | 298.15 | 0.467 | 12.86 | -3.834 |
MeC.V.P.A | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,118 | 120 | -82.04453 | 31.794 | 298.15 | 0.37 | 11.365 | -3.389 |
MeY.P.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 64 | 32 | 1,865 | 293 | -97.76358 | 18.165 | 298.15 | 0.703 | 12.748 | -3.801 |
i.i.A.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 64 | 28 | 2,790 | 213 | -89.30904 | 0.379 | 298.15 | 0.603 | 14.478 | -4.316 |
T.L.t.y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 68 | 34 | 2,772 | 884 | -106.90642 | 20.108 | 298.15 | 0.638 | 12.427 | -3.705 |
S.Met.Mef.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,836 | 173 | -96.49134 | 43.5 | 298.15 | 0.611 | 12.023 | -3.585 |
T.Mel.f.N | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 70 | 35 | 3,031 | 1,173 | -108.41908 | 28.09 | 298.15 | 0.561 | 12.461 | -3.715 |
A.Mei.W.Meq | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 76 | 38 | 4,385 | 1,221 | -115.26731 | 31.478 | 298.15 | 0.639 | 13.48 | -4.019 |
V.S.MeF.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 70 | 35 | 3,225 | 807 | -108.41876 | 26.422 | 298.15 | 0.57 | 12.281 | -3.662 |
L.L.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 31 | 2,097 | 913 | -99.04931 | 36.942 | 298.15 | 0.464 | 12.262 | -3.656 |
L.G.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 1,249 | 310 | -83.87082 | 25.137 | 298.15 | 0.541 | 12.44 | -3.709 |
a.MeA.w.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 4 | 61 | 32 | 590 | 88 | -95.10003 | 10.563 | 298.15 | 0.329 | 11.616 | -3.463 |
V.l.l.Y | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 75 | 35 | 6,080 | 1,541 | -108.27464 | 11.251 | 298.15 | 0.613 | 15.421 | -4.598 |
C.Q.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 30 | 2,084 | 935 | -96.78211 | 18.565 | 298.15 | 0.874 | 11.036 | -3.29 |
Y.MeI.W.MeQ | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 87 | 45 | 6,507 | 2,193 | -134.22848 | 10.338 | 298.15 | 0.876 | 13.909 | -4.147 |
T.Met.Met.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 65 | 31 | 2,477 | 371 | -102.39803 | 54.537 | 298.15 | 0.228 | 12.948 | -3.86 |
A.N.T.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 31 | 711 | 249 | -95.75651 | 50.332 | 298.15 | 0.615 | 9.168 | -2.733 |
MeV.N.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 32 | 1,963 | 302 | -102.30036 | 77.309 | 298.15 | 0.318 | 10.931 | -3.259 |
Mev.F.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 75 | 36 | 3,895 | 1,019 | -110.6937 | 31.699 | 298.15 | 0.451 | 13.146 | -3.919 |
Y.V.C.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 70 | 34 | 4,353 | 1,582 | -105.18511 | 7.867 | 298.15 | 0.584 | 14.474 | -4.315 |
MeT.A.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 67 | 33 | 2,469 | 91 | -102.83848 | 19.84 | 298.15 | 0.189 | 14.176 | -4.227 |
S.Mec.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 2,382 | 663 | -89.27187 | 27.866 | 298.15 | 0.978 | 11.857 | -3.535 |
l.I.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 5,325 | 1,370 | -99.71062 | 12.195 | 298.15 | 0.735 | 14.74 | -4.395 |
Men.f.MeW.f | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 4 | 84 | 46 | 3,814 | 1,315 | -132.37215 | 8.132 | 298.15 | 0.854 | 14.597 | -4.352 |
N.A.Mev.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 54 | 27 | 892 | 87 | -87.19843 | 38.517 | 298.15 | 0.287 | 10.669 | -3.181 |
F.Y.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 36 | 990 | 388 | -109.12214 | 25.68 | 298.15 | 0.735 | 10.036 | -2.992 |
F.I.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 39 | 3,716 | 1,195 | -116.82856 | 19.232 | 298.15 | 0.557 | 13.861 | -4.133 |
F.Mei.Mey.W | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 90 | 47 | 4,500 | 1,490 | -136.2903 | 17.876 | 298.15 | 0.618 | 13.808 | -4.117 |
MeY.A.P.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 29 | 352 | 93 | -88.26143 | 21.257 | 298.15 | 0.491 | 9.297 | -2.772 |
n.G.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 49 | 27 | 91 | 89 | -85.45346 | 26.453 | 298.15 | 0.518 | 4.379 | -1.306 |
l.F.MeY.l | CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 82 | 40 | 5,722 | 1,720 | -119.99434 | 9.995 | 298.15 | 0.9 | 15.057 | -4.489 |
F.Q.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 2,009 | 1,196 | -120.15662 | 16.916 | 298.15 | 0.819 | 11.211 | -3.343 |
MeG.Y.c.G | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)NCC1=O | 4 | 49 | 27 | 564 | 215 | -83.01503 | 7.698 | 298.15 | 0.69 | 10.163 | -3.03 |
MeY.A.Q.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 1,801 | 673 | -102.18062 | 45.698 | 298.15 | 0.396 | 8.51 | -2.537 |
N.G.T.MeC | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 49 | 26 | 533 | 120 | -84.11469 | 57.05 | 298.15 | 0.498 | 7.146 | -2.131 |
Mev.N.Y.a | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N1C | 4 | 64 | 33 | 1,680 | 304 | -102.09947 | 32.973 | 298.15 | 0.587 | 12.459 | -3.715 |
C.MeA.G.Y | C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 52 | 28 | 655 | 184 | -86.18077 | 29.01 | 298.15 | 0.56 | 9.962 | -2.97 |
Q.G.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 1,484 | 625 | -87.2007 | 13.746 | 298.15 | 0.908 | 10.853 | -3.236 |
MeY.F.N.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 69 | 38 | 1,263 | 605 | -114.71721 | 33.33 | 298.15 | 0.659 | 8.756 | -2.611 |
G.Q.C.MeQ | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 4 | 55 | 29 | 893 | 529 | -92.87416 | 29.333 | 298.15 | 1.029 | 8.067 | -2.405 |
G.F.Y.MeQ | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 4 | 68 | 37 | 2,141 | 1,017 | -110.65145 | 15.263 | 298.15 | 1.296 | 11.271 | -3.36 |
F.Mes.T.Mes | 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 | 2,225 | 447 | -100.55304 | 35.347 | 298.15 | 0.456 | 11.481 | -3.423 |
P.p.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 847 | 83 | -93.78374 | 26.624 | 298.15 | 0.439 | 9.841 | -2.934 |
Mev.c.Y.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 70 | 34 | 3,279 | 410 | -105.18462 | 12.942 | 298.15 | 0.314 | 14.316 | -4.268 |
T.Q.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 31 | 3,270 | 925 | -99.94846 | 22.797 | 298.15 | 0.458 | 11.846 | -3.532 |
T.A.Q.N | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 567 | 251 | -93.69843 | 37.661 | 298.15 | 0.442 | 7.787 | -2.322 |
L.I.S.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 33 | 2,556 | 513 | -101.92718 | 28.338 | 298.15 | 0.532 | 13.179 | -3.929 |
Mef.MeY.Q.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 78 | 41 | 2,868 | 902 | -122.30896 | 12.64 | 298.15 | 0.841 | 12.665 | -3.776 |
V.F.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 40 | 1,620 | 555 | -117.32964 | 51.173 | 298.15 | 0.684 | 11.652 | -3.474 |
I.N.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 3,051 | 1,032 | -95.8805 | 24.787 | 298.15 | 0.668 | 11.763 | -3.507 |
Q.MeL.N.Q | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 35 | 1,647 | 677 | -111.96076 | 53.233 | 298.15 | 0.468 | 9.367 | -2.793 |
Mel.S.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 72 | 34 | 3,722 | 795 | -105.09062 | 15.485 | 298.15 | 0.604 | 13.894 | -4.142 |
Meq.MeW.f.MeY | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 91 | 49 | 4,502 | 1,497 | -142.78539 | 41.913 | 298.15 | 0.42 | 12.155 | -3.624 |
P.I.T.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,067 | 258 | -95.69449 | 36.647 | 298.15 | 0.589 | 10.362 | -3.089 |
P.G.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 30 | 931 | 225 | -90.515 | 15.672 | 298.15 | 0.647 | 11.227 | -3.347 |
A.F.y.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 1,193 | 457 | -107.48927 | 16.42 | 298.15 | 0.828 | 11.709 | -3.491 |
W.G.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 980 | 539 | -109.63581 | 14.852 | 298.15 | 0.938 | 10.473 | -3.122 |
MeG.MeA.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)CN(C)C1=O | 4 | 47 | 24 | 466 | 9 | -76.8034 | 83.559 | 298.15 | 0.284 | 9.912 | -2.955 |
T.W.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 37 | 871 | 362 | -108.72668 | 22.124 | 298.15 | 0.578 | 10.677 | -3.183 |
I.T.Mel.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 29 | 4,370 | 746 | -93.37273 | 19.189 | 298.15 | 0.473 | 14.163 | -4.223 |
V.n.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 31 | 2,755 | 637 | -98.97175 | 49.131 | 298.15 | 0.389 | 12.664 | -3.776 |
P.T.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 35 | 4,361 | 1,243 | -108.16159 | 16.897 | 298.15 | 0.815 | 14.507 | -4.325 |
A.F.a.Met | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 837 | 89 | -89.26232 | 66.976 | 298.15 | 0.2 | 11.073 | -3.301 |
I.Y.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 36 | 1,514 | 457 | -107.32712 | 38.021 | 298.15 | 0.421 | 12.002 | -3.578 |
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