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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.N.Mev.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 66 | 31 | 1,275 | 63 | -97.95586 | 48.044 | 298.15 | 0.164 | 12.046 | -3.591 |
S.C.MeF.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 65 | 35 | 1,842 | 779 | -104.22244 | 12.715 | 298.15 | 0.782 | 11.803 | -3.519 |
G.T.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 51 | 25 | 2,328 | 597 | -80.78277 | 9.094 | 298.15 | 0.658 | 12.469 | -3.717 |
W.C.MeW.N | 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 | 394 | 212 | -125.31711 | 52.225 | 298.15 | 0.785 | 6.104 | -1.82 |
f.L.T.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,432 | 311 | -99.66125 | 23.338 | 298.15 | 0.505 | 11.696 | -3.487 |
W.F.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 79 | 45 | 804 | 633 | -128.18607 | 22.848 | 298.15 | 1.361 | 8.87 | -2.645 |
f.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 1,182 | 303 | -99.00961 | 17.377 | 298.15 | 0.828 | 11.985 | -3.573 |
C.W.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 39 | 1,459 | 1,207 | -114.39775 | 4.937 | 298.15 | 1.175 | 9.917 | -2.957 |
MeA.V.Y.MeQ | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 35 | 3,781 | 679 | -108.43253 | 26.738 | 298.15 | 0.679 | 13.624 | -4.062 |
A.S.N.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 302 | 164 | -87.35945 | 40.392 | 298.15 | 0.471 | 5.564 | -1.659 |
MeW.T.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 74 | 37 | 3,085 | 823 | -111.83042 | 24.271 | 298.15 | 0.972 | 12.616 | -3.762 |
W.S.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 56 | 31 | 368 | 368 | -92.82188 | 8.334 | 298.15 | 0.885 | 7.904 | -2.357 |
N.W.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 35 | 1,873 | 589 | -105.76461 | 17.034 | 298.15 | 0.897 | 12.256 | -3.654 |
T.G.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,894 | 449 | -96.5066 | 13.594 | 298.15 | 0.57 | 12.418 | -3.702 |
l.A.G.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 60 | 31 | 1,330 | 323 | -92.94124 | 11.713 | 298.15 | 0.762 | 12.952 | -3.862 |
S.I.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 1,538 | 386 | -102.83676 | 29.113 | 298.15 | 0.506 | 12.186 | -3.633 |
N.Mel.Y.I | 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](CC(N)=O)NC1=O | 4 | 76 | 37 | 3,623 | 1,448 | -114.76821 | 27.328 | 298.15 | 0.507 | 11.655 | -3.475 |
Y.n.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 1,921 | 861 | -106.16321 | 20.203 | 298.15 | 0.926 | 11.764 | -3.507 |
F.T.MeW.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 40 | 1,149 | 255 | -119.12663 | 29.876 | 298.15 | 0.449 | 11.457 | -3.416 |
Q.T.MeI.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 31 | 2,009 | 619 | -99.94633 | 23.543 | 298.15 | 0.392 | 11.135 | -3.32 |
q.S.Mef.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 3,769 | 1,247 | -111.58512 | 23.915 | 298.15 | 0.441 | 11.489 | -3.426 |
A.Y.P.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 697 | 248 | -103.15258 | 29.953 | 298.15 | 0.972 | 10.015 | -2.986 |
L.N.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 32 | 7,060 | 2,343 | -102.13534 | 3.294 | 298.15 | 0.89 | 15.387 | -4.588 |
S.S.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 634 | 254 | -85.66051 | 31.811 | 298.15 | 0.589 | 8.616 | -2.569 |
T.N.V.MeA | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 4 | 57 | 28 | 2,011 | 364 | -90.36666 | 34.629 | 298.15 | 0.365 | 11.793 | -3.516 |
Q.G.P.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 45 | 24 | 35 | 35 | -75.79042 | 49.212 | 298.15 | 0.444 | 2.897 | -0.864 |
W.Mew.C.S | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 41 | 2,764 | 2,177 | -119.70773 | 5.351 | 298.15 | 1.21 | 12.052 | -3.593 |
L.F.A.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 3,111 | 637 | -101.18749 | 16.31 | 298.15 | 0.509 | 14.029 | -4.183 |
S.F.Mey.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 1,406 | 533 | -108.29881 | 19.646 | 298.15 | 0.959 | 10.812 | -3.224 |
G.W.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 59 | 33 | 450 | 448 | -100.32935 | 37.091 | 298.15 | 1.279 | 6.255 | -1.865 |
C.N.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 30 | 477 | 476 | -96.2025 | 13.166 | 298.15 | 0.86 | 6.913 | -2.061 |
T.V.P.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 945 | 128 | -90.09816 | 33.54 | 298.15 | 0.549 | 11.327 | -3.377 |
C.Mey.s.P | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 60 | 32 | 1,662 | 880 | -98.73639 | 12.434 | 298.15 | 0.982 | 10.629 | -3.169 |
Met.Y.C.Mew | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 41 | 3,304 | 1,443 | -122.37784 | 2.961 | 298.15 | 0.519 | 14.106 | -4.206 |
W.V.W.W | CC(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 | 88 | 49 | 1,597 | 904 | -138.20254 | 29.46 | 298.15 | 1.047 | 10.3 | -3.071 |
Mec.C.C.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 50 | 26 | 1,613 | 828 | -83.28402 | 14.109 | 298.15 | 1.01 | 11.403 | -3.4 |
L.Q.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 3,479 | 1,401 | -89.54731 | 12.61 | 298.15 | 0.817 | 12.359 | -3.685 |
Y.a.A.T | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 487 | 105 | -90.17765 | 34.173 | 298.15 | 0.338 | 10.086 | -3.007 |
i.i.N.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 63 | 30 | 2,416 | 892 | -95.87949 | 44.086 | 298.15 | 0.556 | 11.055 | -3.296 |
G.F.q.c | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 55 | 30 | 190 | 114 | -91.77114 | 58.392 | 298.15 | 0.35 | 3.62 | -1.079 |
Y.G.C.W | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N1 | 4 | 63 | 36 | 861 | 671 | -105.64828 | 15.35 | 298.15 | 1.235 | 9.241 | -2.755 |
V.L.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 27 | 2,533 | 238 | -86.14315 | 28.272 | 298.15 | 0.502 | 13.932 | -4.154 |
Men.V.A.G | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 4 | 50 | 25 | 703 | 55 | -79.96716 | 66.59 | 298.15 | 0.348 | 10.324 | -3.078 |
A.Q.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 53 | 26 | 1,474 | 342 | -83.1331 | 16.604 | 298.15 | 0.764 | 11.755 | -3.505 |
L.V.MeQ.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 32 | 4,916 | 1,046 | -102.1368 | 32.6 | 298.15 | 0.522 | 13.536 | -4.036 |
MeC.S.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C1=O | 4 | 58 | 28 | 2,426 | 788 | -91.1808 | 11.224 | 298.15 | 0.635 | 12.867 | -3.836 |
P.P.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 27 | 459 | 102 | -84.20026 | 38.339 | 298.15 | 0.692 | 8.589 | -2.561 |
V.Mey.V.Mec | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 70 | 34 | 4,497 | 314 | -105.18991 | 16.645 | 298.15 | 0.399 | 13.76 | -4.103 |
V.n.A.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 54 | 28 | 762 | 145 | -89.63313 | 79.502 | 298.15 | 0.409 | 8.037 | -2.396 |
L.G.f.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 56 | 28 | 754 | 114 | -85.19547 | 18.889 | 298.15 | 0.402 | 11.984 | -3.573 |
T.T.L.A | 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)NC1=O | 4 | 57 | 27 | 2,204 | 214 | -87.9415 | 22.12 | 298.15 | 0.401 | 12.801 | -3.817 |
Met.Y.Met.MeG | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)CC(=O)N1C | 4 | 65 | 33 | 3,432 | 490 | -103.73892 | 14.424 | 298.15 | 0.598 | 14.757 | -4.4 |
N.w.T.w | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 43 | 2,027 | 1,528 | -126.13317 | 6.008 | 298.15 | 1.223 | 11.868 | -3.538 |
P.Q.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 301 | 137 | -86.19313 | 18.631 | 298.15 | 0.552 | 7.372 | -2.198 |
W.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 51 | 28 | 421 | 159 | -83.43783 | 16.022 | 298.15 | 0.555 | 9.862 | -2.94 |
MeG.Mey.C.C | CN1CC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C1=O | 4 | 56 | 30 | 1,947 | 518 | -92.59449 | 7.187 | 298.15 | 0.651 | 12.79 | -3.813 |
G.G.S.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CN1 | 4 | 49 | 28 | 148 | 147 | -84.32968 | 18.654 | 298.15 | 0.699 | 5.681 | -1.694 |
MeY.V.Q.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 81 | 42 | 5,593 | 1,735 | -127.39844 | 22.548 | 298.15 | 0.826 | 13.15 | -3.921 |
c.F.q.W | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 2,526 | 2,045 | -117.57045 | 3.128 | 298.15 | 1.054 | 11.796 | -3.517 |
MeG.L.L.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 58 | 26 | 2,731 | 132 | -82.97647 | 45.004 | 298.15 | 0.573 | 13.845 | -4.128 |
Q.P.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 324 | 77 | -85.29767 | 78.625 | 298.15 | 0.344 | 5.995 | -1.787 |
Men.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 1,373 | 469 | -95.74998 | 18.397 | 298.15 | 0.566 | 10.997 | -3.279 |
S.Q.Men.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,651 | 722 | -103.19315 | 40.073 | 298.15 | 0.738 | 10.241 | -3.053 |
C.L.F.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,792 | 464 | -91.60762 | 11.623 | 298.15 | 0.796 | 12.988 | -3.872 |
L.F.Men.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 | 3,902 | 1,487 | -116.07507 | 19.161 | 298.15 | 0.719 | 14.184 | -4.229 |
I.Y.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,333 | 683 | -109.3303 | 40.258 | 298.15 | 0.62 | 9.47 | -2.824 |
A.A.Mel.V | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 58 | 26 | 2,265 | 104 | -82.97597 | 17.683 | 298.15 | 0.371 | 13.234 | -3.946 |
N.V.MeL.N | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 66 | 32 | 2,694 | 733 | -102.29668 | 45.894 | 298.15 | 0.518 | 11.238 | -3.351 |
A.V.Mei.MeA | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 61 | 27 | 1,838 | 28 | -86.1382 | 70.777 | 298.15 | 0.119 | 13.242 | -3.948 |
Q.W.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 455 | 453 | -117.59348 | 16.273 | 298.15 | 1.148 | 7.456 | -2.223 |
n.Mev.n.MeC | CC(C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 61 | 31 | 1,293 | 156 | -99.21056 | 45.925 | 298.15 | 0.268 | 10.821 | -3.226 |
P.V.F.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 344 | 84 | -87.35279 | 38.43 | 298.15 | 0.254 | 8.491 | -2.532 |
F.Mel.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 35 | 5,480 | 1,680 | -108.26044 | 20.29 | 298.15 | 0.598 | 14.296 | -4.262 |
F.I.W.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 43 | 8,286 | 3,688 | -126.9848 | 6.788 | 298.15 | 1.142 | 14.676 | -4.376 |
Y.p.MeC.A | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 31 | 1,200 | 380 | -94.67306 | 10.498 | 298.15 | 0.656 | 11.439 | -3.411 |
I.I.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 29 | 1,697 | 324 | -94.26911 | 46.133 | 298.15 | 0.519 | 11.788 | -3.515 |
P.Y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 34 | 5,444 | 1,531 | -104.09689 | 12.068 | 298.15 | 0.973 | 13.931 | -4.153 |
Mey.V.A.G | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 934 | 87 | -89.27154 | 43.282 | 298.15 | 0.388 | 11.401 | -3.399 |
Mey.L.S.W | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 78 | 41 | 3,774 | 1,967 | -122.29841 | 10.145 | 298.15 | 0.955 | 13.587 | -4.051 |
Y.Met.V.F | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 3,593 | 1,033 | -114.55998 | 31.192 | 298.15 | 0.663 | 13.237 | -3.947 |
T.N.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 30 | 3,010 | 1,115 | -96.77642 | 13.917 | 298.15 | 0.612 | 12.853 | -3.832 |
A.F.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 31 | 1,439 | 245 | -95.59697 | 22.264 | 298.15 | 0.476 | 12.711 | -3.79 |
S.p.Met.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 1,129 | 177 | -83.75795 | 25.122 | 298.15 | 0.434 | 10.339 | -3.083 |
T.C.P.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 994 | 605 | -83.8403 | 10.98 | 298.15 | 1.06 | 10.123 | -3.018 |
A.V.S.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 642 | 122 | -79.69649 | 39.482 | 298.15 | 0.523 | 10.063 | -3 |
W.Q.A.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 35 | 472 | 241 | -106.66896 | 46.735 | 298.15 | 0.34 | 7.012 | -2.091 |
Y.N.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 986 | 247 | -104.26424 | 26.939 | 298.15 | 0.554 | 9.036 | -2.694 |
T.F.a.S | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 29 | 460 | 129 | -90.16118 | 52.49 | 298.15 | 0.589 | 8.994 | -2.681 |
I.N.N.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 38 | 1,070 | 649 | -115.4265 | 22.722 | 298.15 | 0.557 | 9.176 | -2.736 |
S.Meq.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 33 | 2,203 | 713 | -106.35427 | 33.324 | 298.15 | 0.351 | 11.207 | -3.341 |
Y.F.n.s | NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 66 | 37 | 1,100 | 739 | -111.54968 | 14.83 | 298.15 | 0.878 | 9.489 | -2.829 |
F.Mew.P.f | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 81 | 44 | 1,472 | 477 | -124.8734 | 9.085 | 298.15 | 0.695 | 12.029 | -3.587 |
Y.C.l.S | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,776 | 872 | -99.74926 | 10.542 | 298.15 | 0.821 | 12.098 | -3.607 |
W.W.MeA.MeQ | C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 44 | 2,688 | 980 | -128.39814 | 21.198 | 298.15 | 0.966 | 11.815 | -3.523 |
Y.V.G.Mes | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 4 | 58 | 30 | 1,623 | 329 | -93.33333 | 34.058 | 298.15 | 0.648 | 10.999 | -3.279 |
G.W.Y.MeF | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]1Cc1ccccc1 | 4 | 75 | 42 | 2,214 | 1,087 | -120.45374 | 26.546 | 298.15 | 1.084 | 11.203 | -3.34 |
S.W.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 34 | 655 | 654 | -103.57298 | 13.004 | 298.15 | 1.124 | 7.821 | -2.332 |
Y.c.Y.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 64 | 36 | 1,558 | 1,074 | -108.39545 | 2.597 | 298.15 | 1.041 | 12.927 | -3.854 |
G.T.C.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 277 | 93 | -78.51615 | 32.176 | 298.15 | 0.354 | 7.805 | -2.327 |
W.Q.MeG.Mes | CN1CC(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C1=O | 4 | 65 | 35 | 819 | 302 | -106.6629 | 64.056 | 298.15 | 0.67 | 7.494 | -2.234 |
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