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.C.Met.N.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 89 | 45 | 3,014 | 1,381 | -143.77934 | 32.581 | 298.15 | 0.696 | 12.52 | -3.733 |
W.A.T.F.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 51 | 1,838 | 512 | -154.30756 | 56.805 | 298.15 | 0.343 | 11.89 | -3.545 |
S.C.F.P.W.G | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N1 | 6 | 87 | 48 | 590 | 527 | -142.96929 | 17.093 | 298.15 | 1.14 | 8.703 | -2.595 |
A.T.c.Mel.MeY.A | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N1C | 6 | 91 | 45 | 3,574 | 1,124 | -141.26139 | 38.535 | 298.15 | 0.609 | 12.254 | -3.653 |
G.N.Q.L.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 85 | 44 | 981 | 329 | -140.88927 | 21.68 | 298.15 | 0.861 | 10.287 | -3.067 |
Y.S.P.N.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 6 | 93 | 48 | 3,688 | 2,365 | -149.90754 | 8.551 | 298.15 | 0.67 | 12.22 | -3.644 |
MeC.p.G.I.V.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 81 | 39 | 1,725 | 554 | -123.63121 | 37.86 | 298.15 | 0.658 | 11.412 | -3.402 |
S.A.T.P.A.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 73 | 38 | 475 | 107 | -122.27209 | 73.241 | 298.15 | 0.369 | 8.168 | -2.435 |
Q.Mec.I.Y.A.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 53 | 2,527 | 378 | -161.74901 | 15.151 | 298.15 | 0.485 | 14.243 | -4.247 |
Q.Q.n.I.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 102 | 54 | 1,421 | 605 | -166.68997 | 46.341 | 298.15 | 0.942 | 9.051 | -2.698 |
Y.W.N.A.c.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 6 | 91 | 51 | 1,132 | 750 | -154.55366 | 19.983 | 298.15 | 0.88 | 9.707 | -2.894 |
V.Meq.MeW.N.Meq.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 108 | 56 | 2,142 | 627 | -173.01624 | 81.532 | 298.15 | 0.246 | 11.912 | -3.551 |
C.G.I.W.P.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 86 | 45 | 1,735 | 1,138 | -137.5778 | 13.116 | 298.15 | 0.799 | 10.579 | -3.154 |
S.Q.W.C.MeI.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 101 | 51 | 3,126 | 784 | -157.75261 | 16.51 | 298.15 | 0.535 | 12.976 | -3.869 |
P.T.V.G.Y.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 83 | 43 | 1,647 | 901 | -134.73346 | 19.325 | 298.15 | 0.768 | 11.581 | -3.453 |
A.S.V.L.T.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 45 | 2,387 | 1,146 | -142.08229 | 35.146 | 298.15 | 0.386 | 12.516 | -3.732 |
W.Q.i.W.F.Mev | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 123 | 64 | 2,906 | 1,083 | -187.96745 | 61.703 | 298.15 | 0.174 | 12.67 | -3.778 |
G.Y.A.T.L.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 93 | 45 | 5,097 | 1,502 | -141.17861 | 10.211 | 298.15 | 0.561 | 15.024 | -4.479 |
MeN.MeW.Mel.S.S.F | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 108 | 56 | 3,062 | 1,385 | -170.28592 | 58.316 | 298.15 | 0.393 | 12.347 | -3.681 |
Y.Mey.A.MeL.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 120 | 60 | 12,509 | 4,383 | -181.37527 | 6.422 | 298.15 | 1.186 | 16.303 | -4.861 |
P.C.V.MeA.Q.T | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 6 | 85 | 42 | 2,535 | 877 | -134.1193 | 22.742 | 298.15 | 0.666 | 12.12 | -3.613 |
G.S.L.y.MeY.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 50 | 2,157 | 1,023 | -152.80086 | 22.606 | 298.15 | 0.621 | 12.207 | -3.64 |
V.C.P.MeI.w.L | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 106 | 51 | 4,632 | 1,856 | -155.686 | 43.822 | 298.15 | 0.432 | 12.508 | -3.729 |
V.A.A.Y.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 93 | 47 | 3,718 | 1,093 | -142.50838 | 31.996 | 298.15 | 0.5 | 13.388 | -3.991 |
G.P.W.q.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 90 | 48 | 948 | 695 | -146.15958 | 10.121 | 298.15 | 1.085 | 10.369 | -3.092 |
C.T.C.W.W.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 98 | 54 | 1,032 | 736 | -160.29767 | 8.938 | 298.15 | 0.878 | 9.922 | -2.958 |
P.Y.N.T.I.W | 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)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 56 | 3,735 | 2,133 | -169.30013 | 14.659 | 298.15 | 0.901 | 13.303 | -3.966 |
P.L.i.Men.MeN.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 100 | 48 | 3,953 | 912 | -151.29433 | 63.536 | 298.15 | 0.313 | 12.697 | -3.786 |
V.W.MeA.MeW.A.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 56 | 2,189 | 729 | -166.74316 | 66.328 | 298.15 | 0.214 | 12.447 | -3.711 |
T.I.C.N.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 85 | 42 | 964 | 232 | -136.02855 | 53.815 | 298.15 | 0.316 | 10.285 | -3.066 |
L.Y.MeY.W.Mef.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 121 | 64 | 4,362 | 1,443 | -187.26544 | 24.406 | 298.15 | 0.545 | 14.341 | -4.276 |
I.A.Mec.P.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC1=O | 6 | 96 | 46 | 3,494 | 1,227 | -141.61124 | 49.007 | 298.15 | 0.359 | 13.392 | -3.993 |
Mes.MeY.MeY.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 6 | 96 | 50 | 1,803 | 624 | -154.7033 | 23.354 | 298.15 | 0.289 | 12.017 | -3.583 |
T.T.C.Mey.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 48 | 3,544 | 1,607 | -152.55974 | 25.895 | 298.15 | 0.548 | 13.342 | -3.978 |
Y.F.L.Q.P.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 105 | 54 | 3,004 | 986 | -164.73292 | 20.438 | 298.15 | 0.585 | 11.162 | -3.328 |
C.A.A.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 47 | 2,857 | 1,231 | -142.58336 | 15.52 | 298.15 | 0.75 | 12.968 | -3.866 |
L.A.C.G.C.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 6 | 72 | 37 | 979 | 403 | -118.47491 | 22.683 | 298.15 | 0.561 | 10.673 | -3.182 |
Q.MeY.F.f.N.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 112 | 61 | 1,436 | 410 | -183.2203 | 34.421 | 298.15 | 0.358 | 9.629 | -2.871 |
i.W.C.Mei.G.Mei | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 50 | 3,467 | 1,112 | -153.52001 | 59.021 | 298.15 | 0.249 | 13.375 | -3.988 |
F.S.Meq.Meq.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 50 | 2,454 | 763 | -156.42902 | 77.919 | 298.15 | 0.187 | 11.888 | -3.544 |
Q.W.Y.L.T.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 54 | 1,901 | 840 | -163.98158 | 19.193 | 298.15 | 0.548 | 11.661 | -3.477 |
t.N.Mel.C.P.F | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 95 | 48 | 1,108 | 233 | -149.01138 | 41.417 | 298.15 | 0.317 | 11.748 | -3.503 |
l.L.N.l.Met.w | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 112 | 54 | 6,537 | 1,713 | -167.18209 | 78.155 | 298.15 | 0.114 | 15.828 | -4.719 |
P.MeI.C.C.p.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 93 | 47 | 2,858 | 1,564 | -144.75385 | 10.091 | 298.15 | 0.824 | 13.163 | -3.924 |
V.N.G.N.C.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 76 | 40 | 925 | 404 | -127.0452 | 14.411 | 298.15 | 0.493 | 9.867 | -2.942 |
q.Y.C.Q.N.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 87 | 48 | 332 | 266 | -150.35409 | 18.203 | 298.15 | 0.804 | 7.454 | -2.222 |
I.Meq.W.N.MeG.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 94 | 49 | 1,406 | 465 | -150.60339 | 49.489 | 298.15 | 0.241 | 10.933 | -3.26 |
I.T.Y.Mec.Meq.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 51 | 2,725 | 1,177 | -159.41466 | 76.095 | 298.15 | 0.281 | 11.609 | -3.461 |
N.N.G.L.S.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 76 | 40 | 558 | 166 | -129.77021 | 36.293 | 298.15 | 0.323 | 7.46 | -2.224 |
W.C.L.G.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 92 | 49 | 1,151 | 632 | -147.16208 | 25.025 | 298.15 | 0.49 | 10.785 | -3.216 |
T.T.W.V.S.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 6 | 102 | 53 | 1,623 | 733 | -161.53352 | 46.912 | 298.15 | 0.242 | 11.917 | -3.553 |
Mec.P.I.A.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 6 | 93 | 43 | 3,567 | 501 | -137.12156 | 29.774 | 298.15 | 0.532 | 13.462 | -4.014 |
Y.G.Q.V.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 51 | 1,936 | 259 | -155.33943 | 38.065 | 298.15 | 0.612 | 12.903 | -3.847 |
L.W.L.T.V.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 52 | 4,178 | 1,254 | -160.84977 | 65.916 | 298.15 | 0.261 | 13.634 | -4.065 |
A.L.F.I.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 6 | 98 | 46 | 5,380 | 1,671 | -143.43529 | 26.361 | 298.15 | 0.87 | 14.078 | -4.197 |
Q.T.L.L.Y.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](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 51 | 6,455 | 1,900 | -161.25242 | 4.644 | 298.15 | 0.943 | 14.023 | -4.181 |
G.N.T.V.A.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 82 | 43 | 886 | 315 | -135.01464 | 31.714 | 298.15 | 0.474 | 11.387 | -3.395 |
MeT.N.A.C.F.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 83 | 44 | 2,407 | 930 | -138.24239 | 25.843 | 298.15 | 0.803 | 11.838 | -3.53 |
V.Y.V.W.C.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 55 | 2,872 | 1,197 | -166.33083 | 17.611 | 298.15 | 0.656 | 12.711 | -3.79 |
G.Y.N.Q.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 92 | 48 | 1,516 | 677 | -149.10204 | 5.944 | 298.15 | 0.514 | 12.092 | -3.605 |
P.Mec.V.I.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 93 | 44 | 3,944 | 1,066 | -139.55119 | 34.994 | 298.15 | 0.459 | 13.351 | -3.981 |
Y.N.MeY.Q.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 115 | 61 | 2,790 | 892 | -183.95906 | 16.747 | 298.15 | 0.505 | 13.012 | -3.88 |
Y.C.V.F.P.Mef | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 55 | 3,652 | 1,696 | -162.79635 | 5.874 | 298.15 | 0.678 | 14.519 | -4.329 |
f.s.L.G.S.G | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 75 | 39 | 2,158 | 1,185 | -122.16042 | 10.196 | 298.15 | 1.02 | 12.525 | -3.734 |
i.Mec.G.L.A.MeY | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 6 | 93 | 45 | 5,095 | 1,696 | -140.35872 | 12.778 | 298.15 | 0.422 | 13.903 | -4.145 |
Mey.T.W.Mey.MeW.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 120 | 66 | 5,180 | 2,869 | -192.73794 | 16.706 | 298.15 | 0.718 | 13.561 | -4.043 |
N.N.y.Y.Mey.N | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 108 | 61 | 1,605 | 734 | -185.03983 | 12.47 | 298.15 | 0.734 | 12.092 | -3.605 |
Mev.V.c.MeT.T.S | CC(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)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 88 | 42 | 2,798 | 628 | -136.76283 | 44.974 | 298.15 | 0.443 | 12.026 | -3.586 |
a.Met.P.Met.MeY.Q | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 6 | 99 | 50 | 3,987 | 1,223 | -157.06506 | 25.395 | 298.15 | 0.304 | 13.072 | -3.897 |
S.S.C.MeN.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 84 | 46 | 736 | 309 | -142.8203 | 31.639 | 298.15 | 0.681 | 8.935 | -2.664 |
MeL.Q.Mev.I.MeQ.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 114 | 53 | 4,201 | 1,546 | -169.30158 | 45.191 | 298.15 | 0.338 | 12.958 | -3.863 |
Mey.T.l.c.Meq.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 102 | 51 | 2,036 | 967 | -161.32982 | 60.299 | 298.15 | 0.312 | 11.458 | -3.416 |
G.G.N.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 76 | 37 | 1,009 | 87 | -118.31319 | 42.575 | 298.15 | 0.312 | 12.268 | -3.658 |
MeA.q.q.MeY.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 101 | 51 | 5,424 | 1,991 | -160.51176 | 44.862 | 298.15 | 0.415 | 12.676 | -3.779 |
MeA.L.C.V.V.N | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 89 | 42 | 4,366 | 1,104 | -134.2292 | 18.737 | 298.15 | 0.501 | 14.426 | -4.301 |
Y.A.a.G.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](C)NC1=O | 6 | 80 | 44 | 1,821 | 722 | -134.81336 | 16.588 | 298.15 | 0.823 | 11.706 | -3.49 |
P.c.A.c.MeF.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 79 | 41 | 3,475 | 1,366 | -125.85502 | 28.54 | 298.15 | 0.916 | 12.1 | -3.608 |
Mev.T.F.P.W.MeW | CC(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)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 118 | 62 | 4,379 | 1,763 | -181.36085 | 17.833 | 298.15 | 0.524 | 13.641 | -4.067 |
N.MeN.W.MeN.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 100 | 55 | 1,327 | 442 | -170.83042 | 23.13 | 298.15 | 0.558 | 11.326 | -3.377 |
P.F.G.V.S.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 92 | 49 | 964 | 394 | -146.05652 | 37.098 | 298.15 | 0.634 | 9.596 | -2.861 |
Q.n.F.T.MeL.Q | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 104 | 53 | 1,019 | 214 | -166.10203 | 60.623 | 298.15 | 0.22 | 10.955 | -3.266 |
L.S.N.T.Mec.W | CC(C)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)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 50 | 2,319 | 894 | -155.48894 | 20.839 | 298.15 | 0.452 | 11.45 | -3.414 |
W.MeQ.L.Mel.MeQ.a | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 115 | 56 | 6,951 | 1,301 | -172.77631 | 60.915 | 298.15 | 0.334 | 12.515 | -3.731 |
Y.y.A.MeY.y.MeY | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 121 | 67 | 3,929 | 1,695 | -197.14655 | 14.385 | 298.15 | 0.969 | 13.911 | -4.147 |
W.T.G.Y.P.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 101 | 56 | 1,340 | 933 | -165.93803 | 10.881 | 298.15 | 0.713 | 9.989 | -2.978 |
Q.P.A.MeN.G.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 89 | 48 | 399 | 146 | -146.43187 | 34.453 | 298.15 | 0.537 | 8.281 | -2.469 |
G.V.G.V.Q.N | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 6 | 77 | 39 | 793 | 129 | -124.81302 | 37.682 | 298.15 | 0.324 | 11.12 | -3.316 |
P.P.C.W.Y.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 6 | 98 | 53 | 1,186 | 939 | -156.80408 | 18.321 | 298.15 | 1.486 | 9.73 | -2.901 |
Y.F.V.T.T.L | 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(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 52 | 3,840 | 1,755 | -160.13851 | 10.033 | 298.15 | 0.997 | 13.749 | -4.099 |
I.V.P.N.MeS.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 48 | 2,255 | 264 | -148.92248 | 23.218 | 298.15 | 0.447 | 13.488 | -4.021 |
L.L.V.S.W.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 96 | 47 | 2,098 | 587 | -144.8449 | 74.868 | 298.15 | 0.183 | 13.261 | -3.954 |
V.S.G.V.V.W | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 90 | 45 | 1,947 | 535 | -138.51552 | 49.555 | 298.15 | 0.181 | 10.661 | -3.179 |
w.Y.p.Mew.MeN.S | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 114 | 63 | 2,306 | 1,156 | -185.59491 | 23.182 | 298.15 | 0.911 | 11.583 | -3.453 |
MeN.I.W.I.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 122 | 61 | 6,523 | 3,212 | -182.57223 | 43.665 | 298.15 | 0.314 | 14.529 | -4.332 |
S.A.T.Y.A.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 80 | 43 | 902 | 219 | -135.91116 | 17.122 | 298.15 | 0.166 | 10.106 | -3.013 |
N.W.W.W.Mey.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 120 | 68 | 1,821 | 1,103 | -195.67447 | 21.786 | 298.15 | 0.657 | 10.969 | -3.27 |
Y.Mey.L.Q.Mey.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=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 | 6 | 119 | 62 | 2,236 | 821 | -188.78502 | 27.241 | 298.15 | 0.206 | 11.789 | -3.515 |
Mes.Mes.f.L.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 106 | 52 | 9,289 | 4,466 | -159.2166 | 20.184 | 298.15 | 0.727 | 14.87 | -4.434 |
N.T.P.Mei.A.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 85 | 42 | 2,863 | 1,187 | -134.11611 | 20.879 | 298.15 | 0.636 | 12.12 | -3.614 |
T.C.G.I.n.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 76 | 39 | 1,145 | 627 | -126.52024 | 44.609 | 298.15 | 0.646 | 9.615 | -2.867 |
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