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.Met.MeI.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 72 | 32 | 3,399 | 248 | -101.86354 | 34.51 | 298.15 | 0.613 | 13.917 | -4.149 |
MeS.N.MeS.Mec | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H]1CS | 4 | 56 | 29 | 1,809 | 370 | -94.50332 | 39.299 | 298.15 | 0.476 | 9.923 | -2.959 |
P.C.Y.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 57 | 31 | 976 | 666 | -94.75861 | 13.785 | 298.15 | 1.303 | 9.68 | -2.886 |
s.t.MeF.MeF | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 71 | 37 | 2,770 | 653 | -111.37374 | 55.546 | 298.15 | 0.56 | 11.954 | -3.564 |
L.C.P.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 54 | 26 | 1,271 | 257 | -82.04606 | 22.906 | 298.15 | 0.948 | 11.733 | -3.498 |
n.A.N.C | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 27 | 558 | 321 | -86.54356 | 23.497 | 298.15 | 0.661 | 7.276 | -2.169 |
Q.Y.T.L | CC(C)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)NC1=O | 4 | 71 | 36 | 2,752 | 1,305 | -112.50125 | 17.952 | 298.15 | 1.039 | 12.74 | -3.799 |
P.P.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 1,080 | 248 | -99.00739 | 20.427 | 298.15 | 0.855 | 11.762 | -3.507 |
A.P.F.Mew | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 38 | 951 | 291 | -109.98216 | 30.259 | 298.15 | 0.654 | 10.306 | -3.073 |
G.F.L.c | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 57 | 29 | 1,509 | 551 | -88.43923 | 8.785 | 298.15 | 0.744 | 12.705 | -3.788 |
P.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 1,305 | 249 | -91.35248 | 12.214 | 298.15 | 0.687 | 12.602 | -3.757 |
A.Mel.C.C | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 4 | 54 | 26 | 3,124 | 946 | -83.12848 | 2.978 | 298.15 | 0.706 | 14.279 | -4.257 |
S.L.T.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 2,037 | 464 | -110.56805 | 18.493 | 298.15 | 0.494 | 13.002 | -3.877 |
W.T.F.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 41 | 3,232 | 949 | -121.39213 | 25.262 | 298.15 | 0.578 | 13.398 | -3.995 |
Met.l.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 72 | 32 | 5,311 | 1,072 | -103.76834 | 33.729 | 298.15 | 0.479 | 14.623 | -4.36 |
V.MeG.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN(C)C1=O | 4 | 47 | 24 | 437 | 36 | -76.79836 | 57.382 | 298.15 | 0.26 | 8.369 | -2.495 |
C.W.Mel.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 76 | 37 | 6,544 | 3,654 | -112.01639 | 11.703 | 298.15 | 0.94 | 14.231 | -4.243 |
w.MeY.MeY.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 96 | 54 | 5,181 | 2,406 | -153.50214 | 20.274 | 298.15 | 1.227 | 13.022 | -3.882 |
MeI.S.L.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 63 | 29 | 2,165 | 555 | -94.26432 | 32.445 | 298.15 | 0.53 | 11.661 | -3.477 |
C.Y.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 35 | 1,346 | 1,177 | -108.67294 | 4.631 | 298.15 | 0.888 | 10.459 | -3.118 |
C.MeI.P.Mef | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 70 | 34 | 3,804 | 472 | -103.25909 | 15.213 | 298.15 | 0.53 | 14.092 | -4.201 |
Y.A.W.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 1,345 | 662 | -105.56968 | 25.087 | 298.15 | 0.683 | 10.88 | -3.244 |
w.Y.F.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 86 | 49 | 1,933 | 1,049 | -139.42545 | 6.168 | 298.15 | 1.097 | 13.077 | -3.899 |
P.S.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,260 | 295 | -82.86103 | 22.699 | 298.15 | 0.647 | 11.156 | -3.326 |
Q.Met.W.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 79 | 43 | 1,158 | 583 | -128.80234 | 29.412 | 298.15 | 0.565 | 9.951 | -2.967 |
V.Mew.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 44 | 5,892 | 3,208 | -128.23364 | 5.285 | 298.15 | 0.602 | 14.474 | -4.315 |
MeG.L.T.MeT | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 28 | 2,936 | 421 | -91.1037 | 15.471 | 298.15 | 0.66 | 12.922 | -3.853 |
W.Mes.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 1,915 | 993 | -106.38922 | 9.71 | 298.15 | 0.817 | 11.734 | -3.499 |
Mes.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 3,143 | 1,239 | -103.33335 | 19.917 | 298.15 | 0.673 | 13.266 | -3.955 |
MeG.Mew.Mef.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C1=O | 4 | 76 | 39 | 2,965 | 346 | -114.16467 | 46.322 | 298.15 | 0.487 | 13.974 | -4.166 |
P.V.MeS.MeN | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 61 | 30 | 970 | 67 | -95.69557 | 47.056 | 298.15 | 0.483 | 11.552 | -3.444 |
A.W.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 73 | 38 | 2,351 | 777 | -110.99339 | 5.643 | 298.15 | 0.712 | 13.601 | -4.055 |
N.MeA.F.C | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 31 | 1,661 | 574 | -94.93275 | 12.823 | 298.15 | 0.398 | 10.792 | -3.218 |
I.F.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,411 | 438 | -105.25587 | 39.463 | 298.15 | 0.595 | 11.527 | -3.437 |
Q.MeW.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 37 | 2,402 | 1,489 | -113.07658 | 13.034 | 298.15 | 0.778 | 11.012 | -3.283 |
G.S.Y.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 4 | 50 | 28 | 586 | 419 | -87.07783 | 15.796 | 298.15 | 0.916 | 8.114 | -2.419 |
MeC.T.T.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 30 | 4,085 | 917 | -97.51562 | 19.577 | 298.15 | 0.527 | 13.167 | -3.926 |
W.L.MeW.Mey | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 94 | 50 | 4,667 | 1,613 | -144.03616 | 36.749 | 298.15 | 0.699 | 12.903 | -3.847 |
F.P.V.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,370 | 417 | -105.40803 | 24.329 | 298.15 | 0.609 | 11.381 | -3.393 |
S.Q.V.Met | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 61 | 30 | 1,544 | 476 | -97.59882 | 43.778 | 298.15 | 0.416 | 10.205 | -3.043 |
Mef.Q.P.Mef | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 77 | 40 | 2,332 | 340 | -118.24342 | 26.639 | 298.15 | 0.724 | 11.871 | -3.539 |
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 | 562 | 248 | -85.66112 | 38.105 | 298.15 | 0.504 | 7.972 | -2.377 |
c.p.V.A | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 592 | 51 | -78.88318 | 46.674 | 298.15 | 0.647 | 9.991 | -2.979 |
I.MeW.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 38 | 4,906 | 1,509 | -116.00484 | 21.185 | 298.15 | 0.611 | 14.428 | -4.302 |
Mes.Mey.Q.Mey | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 42 | 2,863 | 1,139 | -128.29036 | 28.608 | 298.15 | 0.478 | 11.596 | -3.457 |
P.A.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 543 | 39 | -82.86594 | 45.458 | 298.15 | 0.385 | 10.724 | -3.197 |
MeY.T.a.Q | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 2,756 | 609 | -106.17091 | 38.763 | 298.15 | 0.697 | 12.085 | -3.603 |
MeV.w.Q.MeG | CC(C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N1C | 4 | 70 | 36 | 3,251 | 981 | -108.93155 | 24.076 | 298.15 | 0.543 | 12.845 | -3.83 |
Mef.Mef.Y.MeN | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 84 | 45 | 5,510 | 1,280 | -131.8718 | 8.726 | 298.15 | 0.642 | 14.218 | -4.239 |
P.F.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 30 | 890 | 172 | -90.52063 | 42.992 | 298.15 | 0.621 | 11.021 | -3.286 |
MeV.Y.W.MeG | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N1C | 4 | 74 | 39 | 2,564 | 636 | -115.07264 | 17.353 | 298.15 | 0.646 | 12.812 | -3.82 |
V.L.A.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 55 | 25 | 1,882 | 91 | -79.81079 | 0.823 | 298.15 | 0.438 | 13.759 | -4.102 |
F.A.A.MeG | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C)NC1=O | 4 | 50 | 26 | 526 | 65 | -78.86039 | 22.929 | 298.15 | 0.203 | 11.123 | -3.316 |
Mes.G.I.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,831 | 529 | -92.41845 | 33.562 | 298.15 | 0.514 | 11.539 | -3.44 |
S.MeC.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 4,166 | 1,433 | -98.8328 | 9.584 | 298.15 | 0.563 | 13.852 | -4.13 |
P.F.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 36 | 1,264 | 242 | -105.40834 | 23.214 | 298.15 | 0.67 | 11.898 | -3.548 |
F.Mew.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 3,166 | 1,274 | -110.98691 | 9.722 | 298.15 | 0.715 | 14.027 | -4.182 |
T.A.A.MeN | 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)NC1=O | 4 | 51 | 26 | 784 | 31 | -84.03899 | 65.269 | 298.15 | 0.304 | 10.39 | -3.098 |
s.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](CO)NC1=O | 4 | 55 | 28 | 1,288 | 748 | -91.25815 | 21.483 | 298.15 | 0.656 | 9.619 | -2.868 |
C.W.Mes.MeF | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CO | 4 | 72 | 39 | 2,397 | 694 | -115.12853 | 17.279 | 298.15 | 0.639 | 11.57 | -3.45 |
Mey.Y.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 78 | 40 | 3,702 | 1,261 | -119.89717 | 22.022 | 298.15 | 0.906 | 12.795 | -3.815 |
Mel.P.q.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 32 | 2,817 | 721 | -100.11775 | 16.879 | 298.15 | 0.675 | 11.932 | -3.558 |
I.MeQ.MeS.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 75 | 34 | 6,393 | 1,117 | -109.35952 | 20.472 | 298.15 | 0.459 | 14.295 | -4.262 |
Mes.T.Met.Mes | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 59 | 29 | 2,604 | 537 | -96.05667 | 33.321 | 298.15 | 0.598 | 12.35 | -3.682 |
Y.I.Met.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 71 | 35 | 5,154 | 1,683 | -108.15911 | 6.136 | 298.15 | 0.789 | 14.942 | -4.455 |
I.G.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 71 | 38 | 2,271 | 1,206 | -111.90101 | 8.988 | 298.15 | 0.74 | 12.506 | -3.729 |
S.S.W.Men | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 4 | 63 | 35 | 1,764 | 1,352 | -107.55284 | 7.008 | 298.15 | 0.97 | 10.714 | -3.194 |
L.V.W.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 3,716 | 1,100 | -111.94049 | 29.978 | 298.15 | 0.461 | 13.872 | -4.136 |
T.MeC.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 1,818 | 382 | -91.18144 | 32.356 | 298.15 | 0.57 | 12.112 | -3.611 |
C.Met.Met.Men | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 62 | 31 | 2,381 | 371 | -100.84328 | 14.419 | 298.15 | 0.373 | 12.473 | -3.719 |
t.Y.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 914 | 343 | -106.17151 | 83.015 | 298.15 | 0.334 | 7.884 | -2.351 |
Y.W.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 76 | 43 | 1,145 | 839 | -124.52019 | 8.532 | 298.15 | 0.829 | 10.418 | -3.106 |
Mes.A.V.Mes | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 54 | 26 | 2,184 | 196 | -84.76473 | 50.782 | 298.15 | 0.582 | 12.044 | -3.591 |
F.G.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 34 | 1,115 | 261 | -100.08311 | 21.087 | 298.15 | 0.629 | 11.953 | -3.564 |
S.G.Q.F | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 30 | 543 | 395 | -92.58452 | 17.284 | 298.15 | 0.929 | 7.976 | -2.378 |
Men.MeI.A.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 63 | 30 | 2,431 | 287 | -96.69527 | 64.876 | 298.15 | 0.303 | 12.471 | -3.718 |
MeT.L.l.Men | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 4 | 72 | 33 | 4,361 | 744 | -106.2016 | 14.813 | 298.15 | 0.369 | 14.048 | -4.188 |
I.MeL.F.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 81 | 39 | 5,273 | 864 | -115.91895 | 19.136 | 298.15 | 0.563 | 14.983 | -4.467 |
N.W.Y.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 40 | 904 | 776 | -119.29363 | 19.068 | 298.15 | 1.242 | 8.831 | -2.633 |
I.Mel.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 65 | 29 | 3,450 | 306 | -91.46284 | 21.592 | 298.15 | 0.549 | 13.984 | -4.169 |
V.F.Y.Men | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 3,599 | 1,227 | -116.98775 | 29.388 | 298.15 | 0.741 | 13.011 | -3.879 |
S.G.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,225 | 489 | -93.33375 | 13.641 | 298.15 | 0.606 | 11.203 | -3.34 |
MeV.Q.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 66 | 31 | 3,750 | 1,247 | -99.04829 | 27.782 | 298.15 | 0.602 | 12.294 | -3.665 |
C.V.G.N | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 48 | 25 | 525 | 200 | -80.04802 | 77.429 | 298.15 | 0.481 | 6.484 | -1.933 |
V.Q.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 28 | 1,683 | 151 | -89.47415 | 91.201 | 298.15 | 0.236 | 9.914 | -2.956 |
a.Y.F.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 601 | 206 | -103.15103 | 19.297 | 298.15 | 0.748 | 10.133 | -3.021 |
MeF.p.A.c | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 58 | 30 | 1,054 | 197 | -90.60118 | 16.205 | 298.15 | 0.663 | 11.58 | -3.453 |
N.C.P.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 313 | 202 | -97.09614 | 36.33 | 298.15 | 1.011 | 6.778 | -2.021 |
Mec.y.T.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 62 | 32 | 2,382 | 419 | -99.75307 | 15.842 | 298.15 | 0.765 | 13.168 | -3.926 |
P.Q.MeI.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 31 | 1,458 | 443 | -98.0412 | 33.621 | 298.15 | 0.453 | 9.996 | -2.98 |
P.N.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 34 | 1,285 | 368 | -103.34936 | 17.076 | 298.15 | 0.568 | 10.914 | -3.254 |
W.I.MeQ.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 37 | 4,645 | 2,250 | -112.09552 | 9.511 | 298.15 | 0.723 | 13.712 | -4.088 |
i.Mef.Mef.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 88 | 44 | 5,704 | 825 | -127.62778 | 25.102 | 298.15 | 0.453 | 15.31 | -4.565 |
Y.MeF.N.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 75 | 41 | 3,500 | 1,833 | -123.48308 | 11.364 | 298.15 | 0.872 | 11.816 | -3.523 |
S.T.Mew.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,442 | 1,094 | -107.39957 | 23.683 | 298.15 | 0.483 | 11.481 | -3.423 |
F.MeS.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,847 | 575 | -95.66887 | 18.535 | 298.15 | 0.355 | 11.651 | -3.474 |
I.L.P.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 1,988 | 385 | -85.12875 | 38.024 | 298.15 | 0.772 | 11.83 | -3.527 |
A.Y.Q.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 31 | 1,548 | 582 | -95.76738 | 18.309 | 298.15 | 0.76 | 11.298 | -3.368 |
W.C.L.l | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 73 | 36 | 4,786 | 2,559 | -108.85222 | 3.238 | 298.15 | 0.795 | 15.218 | -4.537 |
Meq.C.MeA.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 63 | 30 | 6,226 | 1,046 | -95.88163 | 23.452 | 298.15 | 0.742 | 14.017 | -4.179 |
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