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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.I.Mef.Y.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 99 | 49 | 6,079 | 2,146 | -148.82877 | 28.904 | 298.15 | 0.648 | 14.151 | -4.219 |
W.F.S.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 53 | 713 | 614 | -153.85861 | 17.268 | 298.15 | 1.06 | 8.419 | -2.51 |
C.F.L.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 4,449 | 3,227 | -145.54411 | 10.903 | 298.15 | 0.876 | 13.184 | -3.931 |
C.L.G.MeS.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 70 | 33 | 5,353 | 2,302 | -106.28844 | 16.555 | 298.15 | 0.71 | 13.869 | -4.135 |
Men.A.L.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 87 | 39 | 8,493 | 1,694 | -124.47662 | 21.387 | 298.15 | 0.629 | 16.289 | -4.857 |
A.F.G.P.G | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 58 | 31 | 506 | 245 | -93.8557 | 19.241 | 298.15 | 0.743 | 9.325 | -2.78 |
Mew.N.T.V.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 2,458 | 1,128 | -147.97551 | 15.254 | 298.15 | 0.651 | 13.522 | -4.032 |
Q.P.P.Men.Q | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 5 | 79 | 41 | 589 | 321 | -129.11627 | 35.724 | 298.15 | 0.732 | 6.68 | -1.992 |
MeC.G.MeV.G.a | CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C)C(=O)N(C)[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 57 | 28 | 1,185 | 184 | -89.55579 | 72.494 | 298.15 | 0.345 | 10.178 | -3.034 |
T.MeW.L.MeW.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 101 | 52 | 5,594 | 2,565 | -155.54315 | 14.194 | 298.15 | 0.623 | 14.216 | -4.238 |
i.V.G.MeI.I | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 36 | 6,838 | 2,312 | -114.81101 | 19.286 | 298.15 | 0.58 | 14.273 | -4.256 |
P.Mew.MeC.Mew.Mec | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 96 | 51 | 6,810 | 3,125 | -149.72167 | 14.956 | 298.15 | 0.891 | 14.526 | -4.331 |
a.C.N.P.C | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 60 | 32 | 671 | 412 | -101.46301 | 15.568 | 298.15 | 0.894 | 8.873 | -2.646 |
L.A.W.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 90 | 46 | 3,854 | 1,934 | -137.41192 | 0.451 | 298.15 | 0.518 | 12.472 | -3.719 |
L.MeL.MeL.Mei.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 106 | 47 | 12,981 | 4,007 | -146.43894 | 8.471 | 298.15 | 0.662 | 15.195 | -4.53 |
P.MeY.MeN.MeN.Mef | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 95 | 50 | 3,496 | 585 | -151.14368 | 29.04 | 298.15 | 0.587 | 13.487 | -4.021 |
Q.N.Y.F.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 46 | 1,052 | 714 | -139.57394 | 9.089 | 298.15 | 0.989 | 10.834 | -3.23 |
G.T.A.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 61 | 30 | 2,094 | 752 | -96.79074 | 26.686 | 298.15 | 0.714 | 12.335 | -3.678 |
N.Q.MeG.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 789 | 198 | -121.63872 | 32.164 | 298.15 | 0.361 | 10.01 | -2.985 |
A.MeV.G.P.F | CC(C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 70 | 35 | 1,749 | 336 | -106.52389 | 29.594 | 298.15 | 0.486 | 12.816 | -3.821 |
Y.Y.F.S.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 87 | 48 | 1,588 | 1,098 | -142.185 | 2.373 | 298.15 | 0.837 | 12.421 | -3.703 |
G.C.V.T.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 58 | 29 | 1,742 | 599 | -93.62344 | 4.419 | 298.15 | 0.462 | 12.086 | -3.603 |
Mei.c.N.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 88 | 40 | 5,099 | 1,058 | -127.71958 | 36.015 | 298.15 | 0.382 | 14.785 | -4.408 |
G.Meq.F.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 77 | 39 | 2,858 | 1,198 | -121.2605 | 23.832 | 298.15 | 0.586 | 11.692 | -3.486 |
W.P.I.A.p | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 81 | 41 | 2,070 | 926 | -122.75955 | 9.314 | 298.15 | 0.865 | 12.675 | -3.779 |
V.A.G.S.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 64 | 33 | 835 | 275 | -102.09717 | 45.194 | 298.15 | 0.449 | 10.403 | -3.102 |
F.T.P.A.MeW | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 85 | 45 | 1,363 | 358 | -133.22428 | 19.389 | 298.15 | 0.582 | 12.377 | -3.69 |
W.N.Q.MeG.Meq | CN1CC(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 85 | 46 | 1,330 | 587 | -141.09901 | 25.243 | 298.15 | 0.572 | 9.017 | -2.689 |
P.G.L.Y.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 68 | 35 | 2,149 | 1,071 | -107.43325 | 8.637 | 298.15 | 0.826 | 12.565 | -3.746 |
MeN.L.I.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 40 | 5,226 | 1,995 | -127.88594 | 4.362 | 298.15 | 0.601 | 14.461 | -4.311 |
V.Q.G.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 504 | 153 | -121.64084 | 41.871 | 298.15 | 0.678 | 8.363 | -2.494 |
MeF.L.t.MeF.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 95 | 46 | 5,205 | 1,530 | -139.15829 | 19.692 | 298.15 | 0.469 | 13.69 | -4.082 |
Y.L.P.Met.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 2,703 | 771 | -120.9996 | 12.867 | 298.15 | 0.529 | 12.961 | -3.864 |
V.C.MeS.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 33 | 1,772 | 432 | -106.29026 | 62.176 | 298.15 | 0.357 | 12.221 | -3.644 |
V.MeN.Met.W.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 88 | 46 | 3,586 | 1,399 | -141.83914 | 17.059 | 298.15 | 0.613 | 12.941 | -3.858 |
I.G.Y.N.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 75 | 39 | 2,489 | 1,303 | -122.17491 | 42.87 | 298.15 | 0.667 | 10.978 | -3.273 |
A.A.Y.W.Y | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 48 | 2,354 | 1,305 | -140.54341 | 25.307 | 298.15 | 0.84 | 11.149 | -3.324 |
Q.Y.N.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 85 | 44 | 1,334 | 569 | -138.17319 | 46.165 | 298.15 | 0.526 | 10.672 | -3.182 |
I.MeN.S.Mev.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 86 | 42 | 3,993 | 1,030 | -130.75784 | 24.333 | 298.15 | 0.294 | 12.721 | -3.793 |
I.S.A.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 36 | 823 | 320 | -116.03668 | 33.592 | 298.15 | 0.322 | 9.792 | -2.92 |
Y.MeV.C.MeS.Meq | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 85 | 43 | 1,911 | 350 | -134.92668 | 60.247 | 298.15 | 0.402 | 10.197 | -3.04 |
Mel.t.F.Mel.MeV | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 97 | 44 | 5,625 | 862 | -136.93774 | 26.955 | 298.15 | 0.295 | 15.194 | -4.53 |
L.MeA.C.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 5 | 68 | 33 | 1,785 | 820 | -107.19073 | 36.501 | 298.15 | 0.459 | 10.294 | -3.069 |
P.Q.MeG.G.C | CN1CC(=O)NCC(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 59 | 31 | 443 | 222 | -98.21223 | 27.165 | 298.15 | 0.769 | 7.35 | -2.191 |
A.Q.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC1=O | 5 | 60 | 30 | 1,159 | 427 | -95.97356 | 26.6 | 298.15 | 0.4 | 10.516 | -3.135 |
P.W.N.A.f | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 82 | 45 | 1,342 | 794 | -132.48855 | 19.507 | 298.15 | 0.832 | 9.593 | -2.86 |
L.T.W.l.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 44 | 3,358 | 1,764 | -134.17333 | 54.427 | 298.15 | 0.494 | 12.645 | -3.77 |
C.Mev.C.V.MeV | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 76 | 35 | 4,824 | 1,457 | -111.80457 | 29.015 | 298.15 | 0.717 | 13.789 | -4.111 |
T.n.L.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 3,784 | 1,556 | -122.21309 | 55.929 | 298.15 | 0.214 | 13.585 | -4.05 |
Q.N.Y.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 73 | 40 | 499 | 248 | -125.50513 | 20.195 | 298.15 | 0.598 | 8.742 | -2.606 |
S.A.F.N.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 37 | 222 | 115 | -115.82812 | 83.989 | 298.15 | 0.226 | 6.845 | -2.041 |
L.MeI.C.Mey.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 93 | 45 | 3,977 | 1,330 | -140.35688 | 33.873 | 298.15 | 0.453 | 12.507 | -3.729 |
MeY.MeF.C.MeF.Y | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 102 | 55 | 4,788 | 1,790 | -160.43088 | 10.932 | 298.15 | 0.828 | 14.228 | -4.242 |
P.y.G.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 38 | 1,646 | 607 | -117.83282 | 32.872 | 298.15 | 0.462 | 11.128 | -3.318 |
n.Y.Y.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 51 | 2,287 | 1,470 | -152.87445 | 11.236 | 298.15 | 0.742 | 12.331 | -3.677 |
MeQ.MeA.MeQ.S.F | C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 43 | 1,635 | 296 | -134.08275 | 33.513 | 298.15 | 0.234 | 11.706 | -3.49 |
F.W.G.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 44 | 325 | 254 | -131.22486 | 20.346 | 298.15 | 0.844 | 7.369 | -2.197 |
S.Met.N.P.I | 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)N(C)C(=O)[C@H](CO)NC1=O | 5 | 75 | 37 | 1,271 | 355 | -118.9322 | 22.594 | 298.15 | 0.433 | 10.54 | -3.142 |
Q.N.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](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,259 | 491 | -128.05037 | 28.944 | 298.15 | 0.984 | 10.125 | -3.019 |
Q.C.Mey.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 98 | 51 | 4,284 | 2,122 | -153.48562 | 17.904 | 298.15 | 0.672 | 14.234 | -4.244 |
MeN.N.S.Mew.MeA | C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 82 | 44 | 2,101 | 616 | -135.49754 | 23.327 | 298.15 | 0.311 | 12.247 | -3.651 |
Y.Q.G.t.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 37 | 422 | 146 | -115.84599 | 28.9 | 298.15 | 0.415 | 8.793 | -2.622 |
Mey.MeI.T.P.W | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 98 | 50 | 2,587 | 742 | -149.96661 | 30.405 | 298.15 | 0.41 | 13.241 | -3.948 |
I.W.MeI.MeY.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 109 | 55 | 6,953 | 1,495 | -161.79661 | 19.016 | 298.15 | 0.688 | 14.615 | -4.358 |
Q.A.MeF.F.MeW | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 97 | 52 | 3,144 | 1,110 | -151.55134 | 21.098 | 298.15 | 0.539 | 13.726 | -4.092 |
Met.F.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)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 43 | 3,347 | 272 | -136.46215 | 69.76 | 298.15 | 0.308 | 13.035 | -3.886 |
F.A.L.G.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 70 | 35 | 1,692 | 669 | -106.52604 | 14.56 | 298.15 | 0.505 | 11.466 | -3.419 |
L.S.V.W.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 2,066 | 1,211 | -126.57325 | 51.623 | 298.15 | 0.456 | 11.571 | -3.45 |
V.L.G.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 5 | 80 | 35 | 3,589 | 747 | -111.64718 | 32.719 | 298.15 | 0.312 | 13.5 | -4.025 |
A.S.F.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 37 | 414 | 114 | -114.93094 | 49.712 | 298.15 | 0.212 | 8.919 | -2.659 |
MeS.L.I.G.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 73 | 34 | 2,327 | 544 | -110.27097 | 47.887 | 298.15 | 0.459 | 12.656 | -3.773 |
L.A.Men.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 37 | 3,344 | 947 | -118.14543 | 37.245 | 298.15 | 0.298 | 13.558 | -4.042 |
T.Q.C.V.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 40 | 1,157 | 353 | -124.51317 | 56.529 | 298.15 | 0.463 | 10.106 | -3.013 |
W.V.C.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 3,932 | 1,713 | -128.92337 | 16.892 | 298.15 | 0.578 | 13.007 | -3.878 |
S.F.V.Q.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 44 | 970 | 341 | -132.98407 | 32.009 | 298.15 | 0.554 | 10.875 | -3.242 |
Mec.C.Mec.G.MeV | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N1C | 5 | 65 | 32 | 3,366 | 1,486 | -102.38175 | 23.457 | 298.15 | 0.681 | 12.388 | -3.694 |
S.Y.W.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 91 | 47 | 1,711 | 984 | -141.47502 | 37.836 | 298.15 | 0.394 | 11.007 | -3.282 |
A.G.Y.W.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 76 | 42 | 1,136 | 587 | -123.7325 | 13.461 | 298.15 | 1.255 | 11.707 | -3.491 |
N.C.G.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 37 | 848 | 598 | -112.35206 | 29.675 | 298.15 | 1.303 | 8.964 | -2.673 |
l.Mey.l.F.Y | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 103 | 52 | 6,050 | 3,246 | -154.96831 | 39.273 | 298.15 | 0.85 | 13.022 | -3.882 |
MeS.I.P.T.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 34 | 1,569 | 308 | -109.26619 | 16.823 | 298.15 | 0.19 | 11.988 | -3.574 |
a.Y.F.Mev.Met | CC(C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 44 | 4,041 | 494 | -133.73506 | 27.854 | 298.15 | 0.609 | 14.879 | -4.436 |
W.I.w.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 108 | 59 | 2,837 | 1,614 | -170.2076 | 11.138 | 298.15 | 0.863 | 11.619 | -3.464 |
F.Q.A.Y.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 43 | 3,094 | 2,221 | -129.90866 | 11.234 | 298.15 | 1.002 | 12.063 | -3.597 |
V.C.S.MeY.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 81 | 40 | 3,963 | 1,836 | -125.25688 | 30.277 | 298.15 | 0.554 | 12.493 | -3.725 |
V.C.Y.T.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 36 | 2,830 | 1,568 | -112.58876 | 9.594 | 298.15 | 0.715 | 12.678 | -3.78 |
W.Y.L.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 98 | 53 | 2,547 | 1,406 | -153.70972 | 17.05 | 298.15 | 0.355 | 11.322 | -3.376 |
Y.V.V.F.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 3,901 | 1,222 | -126.50248 | 23.491 | 298.15 | 0.763 | 13.529 | -4.034 |
S.W.Met.T.T | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 80 | 42 | 1,154 | 348 | -131.54167 | 29.518 | 298.15 | 0.403 | 10.777 | -3.213 |
MeS.N.MeF.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 2,195 | 764 | -133.89317 | 40.462 | 298.15 | 0.532 | 11.539 | -3.44 |
l.L.S.G.C | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 3,916 | 2,401 | -103.12144 | 8.97 | 298.15 | 0.74 | 13.658 | -4.072 |
q.W.I.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 45 | 3,667 | 2,251 | -137.68973 | 12.408 | 298.15 | 0.743 | 12.855 | -3.833 |
Mew.F.A.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 49 | 1,651 | 1,052 | -143.69547 | 42.672 | 298.15 | 0.929 | 9.569 | -2.853 |
L.S.N.V.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 37 | 3,259 | 1,529 | -119.04356 | 76.371 | 298.15 | 0.232 | 12.225 | -3.645 |
F.f.T.Meq.F | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 94 | 50 | 2,764 | 1,187 | -147.87632 | 17.831 | 298.15 | 0.805 | 12.248 | -3.652 |
Q.A.L.T.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 43 | 998 | 367 | -132.17707 | 56.4 | 298.15 | 0.301 | 10.872 | -3.241 |
Mec.P.T.Y.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 46 | 3,484 | 1,588 | -140.05122 | 3.197 | 298.15 | 0.686 | 14.375 | -4.286 |
A.Y.A.V.Q | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 1,718 | 673 | -118.1106 | 42.687 | 298.15 | 0.293 | 10.443 | -3.113 |
Mew.I.I.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=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 | 5 | 101 | 48 | 3,582 | 1,105 | -147.10615 | 81.813 | 298.15 | 0.13 | 14.358 | -4.281 |
S.W.C.F.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 5 | 90 | 51 | 689 | 560 | -147.44085 | 10.982 | 298.15 | 0.919 | 8.846 | -2.637 |
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