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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.G.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 569 | 442 | -115.23197 | 12.962 | 298.15 | 0.552 | 7.287 | -2.173 |
V.V.l.W | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 36 | 2,651 | 652 | -108.77796 | 28.754 | 298.15 | 0.446 | 13.839 | -4.126 |
MeV.I.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 74 | 34 | 3,146 | 291 | -104.1969 | 40.599 | 298.15 | 0.202 | 14.21 | -4.237 |
Mec.Mec.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 68 | 34 | 4,253 | 1,090 | -105.2582 | 15.13 | 298.15 | 0.633 | 14.249 | -4.248 |
N.i.G.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 64 | 34 | 878 | 454 | -102.59828 | 19.897 | 298.15 | 0.48 | 9.182 | -2.738 |
C.V.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 29 | 2,032 | 632 | -92.71587 | 26.834 | 298.15 | 0.468 | 10.797 | -3.219 |
MeG.I.L.Mec | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 62 | 28 | 3,780 | 442 | -89.38854 | 20.171 | 298.15 | 0.54 | 13.973 | -4.166 |
MeS.MeY.MeS.Mey | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 40 | 4,892 | 1,503 | -122.68903 | 8.919 | 298.15 | 0.439 | 15.402 | -4.592 |
G.V.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 26 | 1,194 | 95 | -83.87389 | 56.955 | 298.15 | 0.453 | 11.571 | -3.45 |
N.A.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 27 | 1,231 | 462 | -87.19582 | 28.857 | 298.15 | 0.719 | 10.728 | -3.199 |
P.N.S.F | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 364 | 239 | -97.91365 | 24.301 | 298.15 | 0.629 | 6.295 | -1.877 |
L.f.MeN.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 2,047 | 474 | -98.01991 | 16.255 | 298.15 | 0.674 | 13.384 | -3.99 |
MeV.S.w.C | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 65 | 34 | 2,079 | 735 | -103.41519 | 14.484 | 298.15 | 0.655 | 12.426 | -3.705 |
MeG.F.t.F | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 1,240 | 270 | -100.98372 | 15.182 | 298.15 | 0.32 | 11.754 | -3.504 |
Mef.MeS.Mef.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 80 | 42 | 3,767 | 435 | -122.19685 | 32.617 | 298.15 | 0.526 | 13.963 | -4.163 |
Mec.Men.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 54 | 27 | 458 | 35 | -86.38336 | 68.834 | 298.15 | 0.263 | 9.473 | -2.824 |
V.MeL.P.S | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 63 | 29 | 2,618 | 261 | -92.36395 | 36.177 | 298.15 | 0.426 | 12.69 | -3.783 |
Mey.L.A.V | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 69 | 33 | 4,592 | 619 | -101.94059 | 20.509 | 298.15 | 0.489 | 14.015 | -4.178 |
V.V.n.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 27 | 1,220 | 96 | -86.30757 | 60.483 | 298.15 | 0.423 | 11.52 | -3.435 |
MeA.W.Mey.N | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 75 | 41 | 3,154 | 824 | -121.56359 | 20.682 | 298.15 | 0.733 | 13.1 | -3.906 |
T.T.I.T | CC[C@H](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 | 1,427 | 283 | -95.17381 | 34.321 | 298.15 | 0.44 | 11.856 | -3.535 |
MeV.W.S.N | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 68 | 36 | 1,243 | 474 | -109.82959 | 30.28 | 298.15 | 0.577 | 10.532 | -3.14 |
s.S.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 31 | 787 | 392 | -98.29953 | 30.685 | 298.15 | 0.771 | 8.489 | -2.531 |
L.MeQ.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 60 | 29 | 2,815 | 837 | -92.71439 | 45.81 | 298.15 | 0.515 | 11.127 | -3.318 |
MeL.L.P.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 31 | 3,924 | 607 | -97.79949 | 51.651 | 298.15 | 0.588 | 13.318 | -3.971 |
V.T.Mec.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 3,347 | 1,571 | -106.58161 | 13.661 | 298.15 | 0.614 | 13.386 | -3.991 |
I.L.T.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 2,249 | 514 | -93.4528 | 19.386 | 298.15 | 0.647 | 13.312 | -3.969 |
Meq.MeV.A.Q | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 66 | 32 | 1,531 | 205 | -102.29715 | 32.38 | 298.15 | 0.369 | 11.169 | -3.33 |
Mes.N.A.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 555 | 142 | -90.52467 | 51.918 | 298.15 | 0.598 | 7.671 | -2.287 |
L.L.L.T | CC(C)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 | 5,391 | 1,072 | -99.71015 | 13.593 | 298.15 | 0.782 | 14.987 | -4.468 |
N.Y.Mew.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 41 | 1,148 | 699 | -121.64088 | 22.157 | 298.15 | 0.931 | 9.671 | -2.883 |
V.Mey.MeT.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 34 | 3,536 | 304 | -105.99944 | 34.181 | 298.15 | 0.435 | 13.913 | -4.148 |
L.MeS.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 3,862 | 1,659 | -99.86161 | 17.905 | 298.15 | 0.77 | 13.418 | -4.001 |
Q.MeT.S.Y | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 66 | 35 | 776 | 386 | -110.23107 | 40.043 | 298.15 | 0.665 | 8.412 | -2.508 |
I.MeC.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C1=O | 4 | 68 | 30 | 4,490 | 887 | -95.719 | 10.433 | 298.15 | 0.491 | 14.51 | -4.326 |
S.T.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 415 | 253 | -91.34459 | 16.109 | 298.15 | 0.649 | 7.985 | -2.381 |
T.p.Q.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 4 | 52 | 27 | 649 | 349 | -86.19392 | 19.748 | 298.15 | 1.008 | 8.783 | -2.619 |
V.Y.N.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 31 | 1,053 | 372 | -95.766 | 20.93 | 298.15 | 0.668 | 10.975 | -3.272 |
Meq.T.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 32 | 4,595 | 1,035 | -103.03616 | 22.632 | 298.15 | 0.647 | 13.098 | -3.905 |
MeW.F.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 88 | 43 | 4,293 | 473 | -126.82456 | 45.793 | 298.15 | 0.197 | 12.681 | -3.781 |
I.C.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 33 | 2,586 | 1,272 | -101.26502 | 5.839 | 298.15 | 0.638 | 12.717 | -3.792 |
F.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 1,740 | 506 | -96.93239 | 11.716 | 298.15 | 0.709 | 12.262 | -3.656 |
L.F.L.y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 39 | 4,116 | 1,264 | -116.83052 | 7.954 | 298.15 | 0.649 | 14.995 | -4.471 |
S.N.A.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 601 | 397 | -100.32847 | 33.865 | 298.15 | 1.081 | 7.955 | -2.372 |
I.Men.V.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 74 | 33 | 6,249 | 829 | -105.30179 | 11.241 | 298.15 | 0.479 | 14.382 | -4.288 |
A.G.T.Men | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 48 | 25 | 730 | 113 | -80.86523 | 43.302 | 298.15 | 0.616 | 10.276 | -3.064 |
F.Mel.Mel.V | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 36 | 6,569 | 568 | -110.53125 | 48.832 | 298.15 | 0.588 | 14.897 | -4.442 |
Q.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](CCC(N)=O)NC1=O | 4 | 61 | 30 | 691 | 266 | -97.60342 | 30.6 | 298.15 | 0.323 | 9.282 | -2.767 |
N.T.Y.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 1,328 | 635 | -107.06215 | 7.788 | 298.15 | 0.692 | 11.52 | -3.435 |
MeQ.N.W.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 2,873 | 1,500 | -124.92431 | 34.683 | 298.15 | 0.496 | 11.829 | -3.527 |
G.n.q.G | NC(=O)CC[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 45 | 25 | 241 | 240 | -80.12526 | 15.016 | 298.15 | 0.751 | 6.283 | -1.873 |
Y.A.s.Mey | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 66 | 36 | 1,500 | 436 | -109.13587 | 13.058 | 298.15 | 0.616 | 11.736 | -3.499 |
P.Mei.Q.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 69 | 32 | 3,143 | 741 | -101.12397 | 8.408 | 298.15 | 0.691 | 13.544 | -4.038 |
MeT.W.N.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 41 | 2,003 | 560 | -121.55756 | 23.871 | 298.15 | 0.674 | 10.345 | -3.084 |
s.I.Y.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,105 | 483 | -100.56353 | 21.59 | 298.15 | 0.586 | 10.636 | -3.171 |
A.MeF.A.Mes | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 57 | 29 | 993 | 53 | -89.25723 | 58.572 | 298.15 | 0.253 | 11.782 | -3.513 |
Mef.A.C.C | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 2,237 | 753 | -88.51652 | 11.251 | 298.15 | 0.725 | 12.013 | -3.582 |
y.V.A.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 68 | 36 | 1,517 | 320 | -108.24267 | 11.312 | 298.15 | 0.542 | 12.455 | -3.714 |
N.V.Met.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 3,174 | 745 | -99.86815 | 32.682 | 298.15 | 0.323 | 13.089 | -3.902 |
c.P.C.W | O=C1N[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 60 | 33 | 1,099 | 1,044 | -98.42125 | 4.776 | 298.15 | 1.307 | 10.423 | -3.108 |
P.W.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,768 | 707 | -113.15188 | 24.942 | 298.15 | 0.943 | 11.542 | -3.441 |
W.W.s.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 45 | 958 | 759 | -128.18932 | 24.273 | 298.15 | 1.325 | 8.63 | -2.573 |
C.L.S.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 1,551 | 361 | -80.78184 | 14.276 | 298.15 | 0.718 | 12.502 | -3.727 |
Mel.Q.N.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](CC(N)=O)C(=O)N1C | 4 | 75 | 35 | 2,564 | 517 | -111.79901 | 67.082 | 298.15 | 0.37 | 12.42 | -3.703 |
S.Q.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,063 | 304 | -90.36577 | 42.893 | 298.15 | 0.619 | 9.987 | -2.978 |
G.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 35 | 19 | 40 | 14 | -60.88456 | 31.009 | 298.15 | 0.313 | 5.557 | -1.657 |
A.MeV.N.Q | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 60 | 30 | 2,037 | 354 | -95.96353 | 32.385 | 298.15 | 0.422 | 11.257 | -3.356 |
T.V.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 28 | 888 | 50 | -91.11284 | 47.891 | 298.15 | 0.339 | 11.082 | -3.304 |
f.MeT.MeT.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 74 | 38 | 3,019 | 399 | -114.5466 | 33.923 | 298.15 | 0.483 | 13.152 | -3.921 |
Mes.MeY.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 71 | 36 | 3,944 | 1,407 | -112.49296 | 11.222 | 298.15 | 0.506 | 13.508 | -4.027 |
F.S.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 931 | 410 | -111.89028 | 35.876 | 298.15 | 0.723 | 10.197 | -3.04 |
G.MeF.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC1=O | 4 | 56 | 28 | 961 | 114 | -85.19015 | 33.208 | 298.15 | 0.415 | 11.389 | -3.396 |
P.C.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 4 | 58 | 28 | 1,109 | 135 | -87.36765 | 40.118 | 298.15 | 0.586 | 9.824 | -2.929 |
MeI.C.I.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 74 | 32 | 7,006 | 1,301 | -102.04021 | 22.8 | 298.15 | 0.715 | 14.67 | -4.374 |
Y.MeC.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 35 | 3,129 | 976 | -108.51545 | 13.16 | 298.15 | 0.854 | 12.833 | -3.826 |
C.N.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 54 | 27 | 636 | 92 | -86.37794 | 47.799 | 298.15 | 0.565 | 9.834 | -2.932 |
s.P.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 58 | 28 | 2,594 | 599 | -89.27217 | 13.158 | 298.15 | 0.575 | 12.666 | -3.776 |
F.N.T.p | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 4 | 62 | 33 | 636 | 267 | -101.08332 | 47.85 | 298.15 | 0.643 | 7.176 | -2.14 |
Mec.W.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 68 | 35 | 2,763 | 1,597 | -106.57907 | 31.105 | 298.15 | 0.763 | 11.106 | -3.311 |
y.Met.T.N | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 66 | 35 | 739 | 192 | -110.23729 | 36.619 | 298.15 | 0.676 | 10.802 | -3.221 |
A.Mef.Mef.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 35 | 2,275 | 315 | -103.32576 | 35.948 | 298.15 | 0.62 | 12.601 | -3.757 |
G.I.C.MeV | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 2,613 | 431 | -83.04815 | 27.279 | 298.15 | 0.426 | 12.239 | -3.649 |
C.S.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 24 | 426 | 198 | -76.60643 | 14.27 | 298.15 | 0.681 | 8.333 | -2.484 |
c.MeL.Q.A | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](CS)C(=O)N1C | 4 | 60 | 29 | 2,887 | 696 | -92.71349 | 27.665 | 298.15 | 0.732 | 12.607 | -3.759 |
S.V.Mev.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 57 | 27 | 1,208 | 193 | -87.93391 | 69.157 | 298.15 | 0.188 | 11.132 | -3.319 |
S.l.N.F | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 1,516 | 633 | -102.08801 | 16.761 | 298.15 | 0.698 | 11.517 | -3.434 |
T.N.G.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)NCC(=O)N1C | 4 | 57 | 28 | 1,082 | 158 | -90.36398 | 24.519 | 298.15 | 0.487 | 11.941 | -3.56 |
G.V.MeT.P | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 54 | 26 | 891 | 51 | -82.86436 | 42.624 | 298.15 | 0.423 | 11.276 | -3.362 |
MeI.P.W.T | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 74 | 37 | 3,635 | 1,020 | -111.82457 | 8.271 | 298.15 | 0.565 | 13.955 | -4.161 |
C.P.V.MeW | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 1,996 | 609 | -104.67762 | 36.989 | 298.15 | 0.838 | 11.01 | -3.283 |
C.Met.Q.y | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 66 | 35 | 2,583 | 1,402 | -109.41474 | 21.337 | 298.15 | 0.774 | 10.903 | -3.251 |
s.s.w.Mef | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 69 | 38 | 1,187 | 614 | -112.78336 | 14.978 | 298.15 | 0.68 | 9.608 | -2.865 |
S.MeS.t.t | C[C@H](O)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 1,357 | 407 | -89.72943 | 48.171 | 298.15 | 0.638 | 9.901 | -2.952 |
A.MeI.T.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 63 | 30 | 2,069 | 446 | -96.70035 | 58.74 | 298.15 | 0.32 | 10.591 | -3.158 |
MeA.t.P.s | C[C@H](O)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 772 | 102 | -83.76509 | 66.565 | 298.15 | 0.518 | 9.02 | -2.689 |
Q.MeW.MeG.MeY | CN1CC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 78 | 42 | 4,412 | 1,036 | -124.73327 | 5.071 | 298.15 | 0.69 | 14.179 | -4.228 |
N.Q.P.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 38 | 553 | 549 | -114.42089 | 20.571 | 298.15 | 1.118 | 6.891 | -2.054 |
Mev.Mev.C.MeN | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 66 | 31 | 1,475 | 54 | -99.0494 | 87.621 | 298.15 | 0.146 | 11.769 | -3.509 |
N.I.P.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 31 | 2,827 | 875 | -97.95632 | 24.462 | 298.15 | 0.625 | 12.308 | -3.67 |
A.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 34 | 1,747 | 535 | -101.42901 | 19.87 | 298.15 | 0.84 | 11.402 | -3.399 |
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