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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.V.Mes.MeW | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 74 | 38 | 2,957 | 755 | -116.15931 | 30.819 | 298.15 | 0.735 | 12.073 | -3.599 |
S.Q.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 1,441 | 923 | -112.99807 | 26.492 | 298.15 | 0.604 | 9.028 | -2.692 |
Q.A.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 27 | 1,125 | 150 | -86.30549 | 68.759 | 298.15 | 0.348 | 9.717 | -2.897 |
MeI.Mel.MeS.w | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 82 | 39 | 6,251 | 1,669 | -119.16457 | 27.983 | 298.15 | 0.475 | 14.506 | -4.325 |
A.V.P.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 738 | 103 | -82.86611 | 40.565 | 298.15 | 0.598 | 11.163 | -3.328 |
a.G.l.MeN | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 53 | 26 | 1,489 | 139 | -83.13356 | 25.676 | 298.15 | 0.608 | 12.904 | -3.847 |
S.F.MeG.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C1=O | 4 | 62 | 34 | 1,514 | 656 | -101.88749 | 10.964 | 298.15 | 0.577 | 10.689 | -3.187 |
A.Y.l.MeQ | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 70 | 35 | 4,766 | 1,170 | -108.4327 | 13.866 | 298.15 | 0.852 | 13.722 | -4.091 |
V.MeI.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 31 | 3,871 | 511 | -97.79404 | 46.376 | 298.15 | 0.503 | 13.805 | -4.116 |
I.C.N.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 1,393 | 490 | -102.37726 | 44.236 | 298.15 | 0.483 | 9.707 | -2.894 |
I.Mes.W.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 70 | 35 | 4,048 | 975 | -106.49902 | 16.518 | 298.15 | 0.465 | 13.756 | -4.101 |
Y.G.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 32 | 945 | 310 | -98.93612 | 36.621 | 298.15 | 0.478 | 8.975 | -2.676 |
MeI.MeI.c.G | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CS)C(=O)NCC(=O)N1C | 4 | 62 | 28 | 3,003 | 321 | -89.37713 | 22.816 | 298.15 | 0.329 | 13.408 | -3.998 |
P.Mel.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 31 | 4,447 | 564 | -97.79913 | 14.043 | 298.15 | 0.587 | 14.611 | -4.356 |
MeY.MeN.MeA.C | C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 65 | 34 | 1,213 | 127 | -105.34976 | 34.744 | 298.15 | 0.478 | 11.733 | -3.498 |
S.F.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 33 | 1,569 | 456 | -101.92369 | 32.199 | 298.15 | 0.374 | 12.327 | -3.675 |
Mel.G.MeV.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 67 | 29 | 3,590 | 94 | -92.47257 | 17.586 | 298.15 | 0.555 | 15.333 | -4.571 |
T.G.G.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)CNC1=O | 4 | 45 | 23 | 418 | 51 | -75.26812 | 81.731 | 298.15 | 0.316 | 8.009 | -2.388 |
T.Met.T.L | CC(C)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]([C@@H](C)O)NC1=O | 4 | 64 | 30 | 4,861 | 1,439 | -98.33706 | 13.144 | 298.15 | 0.54 | 13.901 | -4.145 |
T.L.G.q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 57 | 28 | 1,378 | 649 | -90.36672 | 34.369 | 298.15 | 0.584 | 10.547 | -3.145 |
A.Mes.S.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 42 | 22 | 375 | 70 | -72.09749 | 78.326 | 298.15 | 0.465 | 6.408 | -1.911 |
P.N.c.W | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 4 | 63 | 35 | 268 | 257 | -104.84065 | 18.555 | 298.15 | 0.819 | 6.091 | -1.816 |
P.N.W.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 37 | 2,112 | 723 | -111.0927 | 11.756 | 298.15 | 0.701 | 11.84 | -3.53 |
F.Y.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 65 | 36 | 820 | 541 | -107.48799 | 21.734 | 298.15 | 0.644 | 9.286 | -2.769 |
P.A.c.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CS)NC1=O | 4 | 45 | 23 | 237 | 45 | -72.54511 | 31.716 | 298.15 | 0.498 | 8.316 | -2.479 |
C.W.V.p | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 65 | 34 | 2,515 | 1,396 | -101.51034 | 7.406 | 298.15 | 0.916 | 12.607 | -3.759 |
MeG.MeS.V.N | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,259 | 70 | -87.20561 | 34.525 | 298.15 | 0.339 | 11.242 | -3.352 |
I.P.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,563 | 591 | -87.37108 | 19.462 | 298.15 | 0.901 | 10.636 | -3.171 |
I.V.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 79 | 40 | 1,934 | 601 | -117.32786 | 48.177 | 298.15 | 0.531 | 12.122 | -3.614 |
I.T.S.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 678 | 152 | -81.60173 | 39.96 | 298.15 | 0.416 | 9.609 | -2.865 |
W.L.w.w | CC(C)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 | 91 | 50 | 2,157 | 1,529 | -141.36738 | 14.815 | 298.15 | 0.864 | 11.055 | -3.296 |
V.G.Met.Met | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 4 | 57 | 27 | 1,016 | 67 | -87.93295 | 82.032 | 298.15 | 0.262 | 11.237 | -3.35 |
Y.Met.l.T | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 35 | 2,336 | 892 | -110.06685 | 17.164 | 298.15 | 0.481 | 13.106 | -3.907 |
Y.F.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 36 | 1,491 | 629 | -108.30472 | 6.886 | 298.15 | 0.753 | 12.202 | -3.638 |
S.P.MeF.G | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]1Cc1ccccc1 | 4 | 55 | 29 | 397 | 127 | -88.24311 | 29.176 | 298.15 | 0.668 | 8.245 | -2.458 |
Mev.Mef.Met.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 81 | 37 | 6,888 | 614 | -114.58734 | 21.193 | 298.15 | 0.39 | 15.162 | -4.521 |
L.MeS.MeN.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 67 | 33 | 1,602 | 456 | -106.35768 | 40.412 | 298.15 | 0.359 | 10.272 | -3.063 |
T.G.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 44 | 22 | 248 | 26 | -71.20491 | 79.372 | 298.15 | 0.28 | 7.944 | -2.368 |
S.MeV.MeI.T | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 66 | 30 | 2,349 | 269 | -97.4288 | 54.76 | 298.15 | 0.449 | 12.442 | -3.71 |
C.P.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,004 | 654 | -96.93302 | 17.407 | 298.15 | 0.968 | 12.091 | -3.605 |
MeV.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](C(C)C)N(C)C1=O | 4 | 75 | 35 | 3,592 | 624 | -108.27426 | 31.577 | 298.15 | 0.294 | 14.127 | -4.212 |
C.P.C.MeV | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 55 | 27 | 2,382 | 444 | -85.29193 | 30.978 | 298.15 | 0.995 | 11.283 | -3.364 |
I.Mew.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 82 | 40 | 7,631 | 3,999 | -121.59609 | 5.904 | 298.15 | 0.554 | 14.295 | -4.262 |
I.N.W.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 34 | 1,133 | 653 | -102.59696 | 24.612 | 298.15 | 0.719 | 9.561 | -2.851 |
C.P.P.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N1 | 4 | 46 | 24 | 84 | 84 | -74.69465 | 16.136 | 298.15 | 0.509 | 5.33 | -1.589 |
F.Mes.MeS.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 67 | 33 | 5,800 | 667 | -102.81407 | 44.259 | 298.15 | 0.451 | 13.579 | -4.048 |
S.C.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,773 | 925 | -93.61238 | 19.463 | 298.15 | 0.875 | 10.55 | -3.145 |
F.G.Met.Meq | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 64 | 33 | 1,521 | 228 | -102.0858 | 32.404 | 298.15 | 0.372 | 10.998 | -3.279 |
q.Met.s.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 866 | 183 | -97.60472 | 61.971 | 298.15 | 0.298 | 9.762 | -2.911 |
V.Y.F.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 1,422 | 670 | -113.82261 | 39.969 | 298.15 | 0.733 | 10.128 | -3.02 |
N.P.A.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 131 | 51 | -82.21281 | 66.213 | 298.15 | 0.406 | 4.364 | -1.301 |
A.a.G.w | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](C)NC1=O | 4 | 51 | 28 | 221 | 64 | -83.44128 | 20.695 | 298.15 | 0.59 | 9.473 | -2.824 |
Y.C.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 65 | 33 | 3,009 | 1,431 | -102.91145 | 4.498 | 298.15 | 0.533 | 13.575 | -4.047 |
C.V.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 33 | 4,192 | 902 | -101.10625 | 9.324 | 298.15 | 0.432 | 13.436 | -4.006 |
Y.W.P.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 78 | 41 | 3,151 | 997 | -120.39677 | 13.327 | 298.15 | 0.796 | 13.139 | -3.917 |
C.l.C.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 29 | 4,276 | 1,069 | -92.63301 | 18.375 | 298.15 | 0.794 | 14.519 | -4.329 |
F.MeY.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 87 | 46 | 5,745 | 2,886 | -133.12176 | 7.066 | 298.15 | 0.942 | 14.636 | -4.364 |
Q.A.MeA.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 4 | 54 | 27 | 1,289 | 244 | -87.20193 | 89.614 | 298.15 | 0.205 | 9.369 | -2.793 |
N.MeV.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 3,710 | 316 | -95.87903 | 48.122 | 298.15 | 0.472 | 13.098 | -3.905 |
T.Mel.W.Q | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 77 | 39 | 895 | 328 | -119.33363 | 56.407 | 298.15 | 0.254 | 10.339 | -3.082 |
I.F.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 34 | 1,950 | 449 | -104.35689 | 37.878 | 298.15 | 0.481 | 12.583 | -3.751 |
S.Mev.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 66 | 30 | 2,809 | 193 | -97.43846 | 36.101 | 298.15 | 0.419 | 13.11 | -3.909 |
Y.S.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,660 | 882 | -109.3332 | 20.132 | 298.15 | 0.895 | 10.757 | -3.207 |
I.q.MeT.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 74 | 37 | 4,951 | 2,104 | -115.66381 | 18.056 | 298.15 | 0.753 | 13.235 | -3.946 |
C.N.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 30 | 278 | 183 | -96.9461 | 27.649 | 298.15 | 0.75 | 7.251 | -2.162 |
Mei.T.F.p | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 70 | 34 | 2,078 | 318 | -104.08411 | 37.869 | 298.15 | 0.496 | 12.736 | -3.797 |
F.q.G.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 63 | 32 | 1,633 | 326 | -98.02353 | 42.018 | 298.15 | 0.66 | 11.582 | -3.453 |
MeT.Q.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 71 | 37 | 3,381 | 840 | -112.99701 | 20.858 | 298.15 | 0.625 | 13.235 | -3.946 |
MeY.MeA.q.MeY | C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 41 | 4,622 | 791 | -124.2307 | 46.829 | 298.15 | 0.743 | 11.766 | -3.508 |
Met.q.F.Q | C[C@H](O)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 71 | 37 | 850 | 316 | -114.92058 | 68.777 | 298.15 | 0.461 | 7.665 | -2.285 |
Mef.MeL.A.G | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 62 | 30 | 2,550 | 296 | -91.52067 | 25.674 | 298.15 | 0.325 | 13.742 | -4.097 |
I.MeN.T.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 73 | 36 | 4,662 | 883 | -111.58453 | 22.177 | 298.15 | 0.581 | 14.414 | -4.297 |
A.Mey.C.l | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 64 | 32 | 3,441 | 737 | -98.85321 | 5.466 | 298.15 | 0.573 | 14.916 | -4.447 |
V.Q.Q.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 1,035 | 470 | -103.20158 | 50.467 | 298.15 | 0.567 | 9.653 | -2.878 |
Mew.I.t.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 74 | 38 | 4,037 | 1,750 | -116.16673 | 14.221 | 298.15 | 0.578 | 13.235 | -3.946 |
Q.A.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 2,391 | 937 | -101.19144 | 29.928 | 298.15 | 0.707 | 11.582 | -3.453 |
S.G.Q.P | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 82 | 82 | -83.02397 | 67.944 | 298.15 | 0.615 | 2.828 | -0.843 |
Q.F.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 35 | 3,557 | 959 | -107.52429 | 33.844 | 298.15 | 0.623 | 12.526 | -3.735 |
P.G.Q.N | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 94 | 94 | -88.62556 | 37.782 | 298.15 | 0.5 | 3.608 | -1.076 |
L.Q.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 1,713 | 913 | -108.51614 | 19.31 | 298.15 | 0.472 | 10.081 | -3.006 |
MeF.Mey.G.G | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 61 | 33 | 699 | 164 | -97.82003 | 32.032 | 298.15 | 0.431 | 10.25 | -3.056 |
I.F.S.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 1,358 | 267 | -98.75997 | 49.405 | 298.15 | 0.41 | 11.548 | -3.443 |
MeF.Mei.MeQ.C | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 76 | 37 | 2,704 | 603 | -113.93208 | 42.193 | 298.15 | 0.269 | 11.76 | -3.506 |
V.S.P.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,268 | 267 | -86.93051 | 22.653 | 298.15 | 0.69 | 11.489 | -3.426 |
V.Y.G.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 51 | 27 | 259 | 83 | -82.9364 | 60.051 | 298.15 | 0.304 | 7.973 | -2.377 |
A.w.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 72 | 35 | 3,654 | 1,140 | -105.61049 | 19.836 | 298.15 | 0.693 | 13.823 | -4.121 |
Y.E.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,176 | 534 | -105.98329 | 41.066 | 298.15 | 0.688 | 9.556 | -2.849 |
L.T.E.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 388 | 40 | -107.64407 | 31.061 | 298.15 | 0.435 | 10.328 | -3.079 |
W.E.S.F | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 40 | 944 | 760 | -119.01865 | 14.303 | 298.15 | 1.05 | 8.761 | -2.612 |
E.A.E.G | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 49 | 27 | 402 | 265 | -87.73505 | 40.947 | 298.15 | 0.607 | 5.992 | -1.787 |
Y.F.D.Y | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 43 | 782 | 482 | -127.08911 | 23.221 | 298.15 | 0.778 | 8.702 | -2.595 |
E.C.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 52 | 28 | 947 | 563 | -91.16197 | 20.574 | 298.15 | 0.667 | 7.56 | -2.254 |
E.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 26 | 563 | 216 | -84.66788 | 48.698 | 298.15 | 0.75 | 8.31 | -2.477 |
L.S.E.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 1,042 | 537 | -95.06437 | 19.104 | 298.15 | 0.749 | 10.162 | -3.03 |
L.T.E.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 30 | 1,361 | 489 | -98.23611 | 28.392 | 298.15 | 0.695 | 10.967 | -3.27 |
E.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 44 | 24 | 397 | 215 | -78.33168 | 27.799 | 298.15 | 0.939 | 7.875 | -2.348 |
E.G.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 48 | 26 | 721 | 413 | -84.74808 | 13.026 | 298.15 | 0.878 | 9.175 | -2.736 |
L.S.E.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 1,162 | 563 | -94.24757 | 36.629 | 298.15 | 0.7 | 8.472 | -2.526 |
Y.E.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 35 | 2,176 | 1,112 | -109.96535 | 8.313 | 298.15 | 0.778 | 12.482 | -3.722 |
Y.S.E.S | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 655 | 521 | -104.52875 | 15.465 | 298.15 | 0.945 | 8.251 | -2.46 |
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