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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Met.w.C.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 85 | 43 | 6,382 | 3,628 | -132.98555 | 8.901 | 298.15 | 1.013 | 14.732 | -4.392 |
Y.I.C.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 40 | 3,723 | 2,221 | -125.25285 | 12.528 | 298.15 | 0.713 | 12.929 | -3.855 |
c.Q.P.C.W | NC(=O)CC[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 42 | 657 | 647 | -127.26124 | 10.932 | 298.15 | 1.121 | 8.155 | -2.431 |
F.L.S.P.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 1,558 | 818 | -117.0012 | 19.689 | 298.15 | 0.638 | 10.606 | -3.162 |
Mec.MeI.Q.MeI.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 41 | 10,162 | 3,470 | -130.88258 | 11.659 | 298.15 | 0.828 | 14.464 | -4.312 |
c.T.MeQ.q.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 76 | 39 | 1,236 | 588 | -126.52612 | 24.723 | 298.15 | 0.341 | 10.313 | -3.075 |
S.MeF.MeC.C.Men | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 76 | 40 | 3,363 | 1,546 | -124.57922 | 27.237 | 298.15 | 0.881 | 12.29 | -3.664 |
V.F.T.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 1,652 | 556 | -130.56016 | 75.815 | 298.15 | 0.323 | 10.381 | -3.095 |
V.MeG.MeW.Meq.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C1=O | 5 | 87 | 45 | 2,962 | 901 | -137.76884 | 44.175 | 298.15 | 0.463 | 11.917 | -3.553 |
MeV.P.Y.A.MeQ | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 42 | 2,752 | 348 | -129.75931 | 33.219 | 298.15 | 0.511 | 13.611 | -4.058 |
y.N.G.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 583 | 313 | -133.90986 | 28.241 | 298.15 | 0.375 | 9.613 | -2.866 |
S.C.A.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 61 | 30 | 998 | 338 | -96.78871 | 36.363 | 298.15 | 0.575 | 10.485 | -3.126 |
C.P.Y.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 87 | 42 | 6,028 | 2,727 | -129.67828 | 11.232 | 298.15 | 0.78 | 13.959 | -4.162 |
S.C.S.A.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 54 | 29 | 664 | 488 | -95.41402 | 23.647 | 298.15 | 0.829 | 7.825 | -2.333 |
V.f.Q.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 90 | 47 | 315 | 106 | -141.75674 | 81.285 | 298.15 | 0.246 | 8.349 | -2.489 |
Meq.MeN.MeC.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 74 | 37 | 1,149 | 207 | -118.38581 | 78.847 | 298.15 | 0.269 | 10.478 | -3.124 |
Y.N.W.w.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 55 | 543 | 391 | -161.10647 | 22.202 | 298.15 | 0.705 | 8.91 | -2.656 |
T.P.S.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 67 | 35 | 745 | 512 | -112.67442 | 14.881 | 298.15 | 0.743 | 8.457 | -2.521 |
S.A.A.T.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 67 | 32 | 1,104 | 160 | -103.94689 | 71.695 | 298.15 | 0.186 | 11.738 | -3.5 |
Mel.V.T.F.F | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 92 | 45 | 3,409 | 1,263 | -135.99317 | 46.05 | 298.15 | 0.296 | 13.482 | -4.02 |
C.V.F.Mew.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 46 | 6,086 | 2,101 | -136.58257 | 23.002 | 298.15 | 0.851 | 12.828 | -3.825 |
MeQ.Q.F.S.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 85 | 45 | 629 | 341 | -140.59053 | 21.595 | 298.15 | 0.61 | 8.648 | -2.578 |
T.A.L.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 81 | 36 | 4,068 | 1,426 | -115.71469 | 42.248 | 298.15 | 0.424 | 13.703 | -4.086 |
S.s.V.A.q | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 65 | 33 | 690 | 325 | -107.2756 | 45.465 | 298.15 | 0.4 | 9.214 | -2.747 |
l.Q.C.W.MeW | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 98 | 52 | 2,117 | 685 | -153.98572 | 24.212 | 298.15 | 0.851 | 12.058 | -3.595 |
Mec.MeS.F.G.Mec | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 5 | 69 | 36 | 2,975 | 1,245 | -111.74715 | 20.366 | 298.15 | 0.628 | 12.686 | -3.782 |
Q.V.a.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O | 5 | 76 | 37 | 1,253 | 224 | -118.31279 | 52.806 | 298.15 | 0.173 | 10.279 | -3.065 |
P.C.S.C.S | O=C1N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 5 | 58 | 31 | 402 | 398 | -99.91906 | 14.871 | 298.15 | 0.98 | 7.07 | -2.108 |
I.F.C.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 80 | 39 | 4,125 | 2,337 | -120.35672 | 27.589 | 298.15 | 0.897 | 12.383 | -3.692 |
C.T.Y.T.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 79 | 40 | 2,298 | 901 | -126.16152 | 34.81 | 298.15 | 0.683 | 12.142 | -3.62 |
MeT.MeI.F.MeT.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 97 | 48 | 4,841 | 682 | -147.29725 | 44.6 | 298.15 | 0.383 | 14.775 | -4.405 |
Meq.W.MeF.Mef.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 100 | 53 | 2,912 | 960 | -154.71825 | 64.925 | 298.15 | 0.415 | 11.686 | -3.484 |
N.A.y.C.MeY | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 3,201 | 1,637 | -133.98641 | 4.615 | 298.15 | 0.808 | 14.051 | -4.189 |
V.T.F.G.Mes | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 36 | 2,912 | 1,014 | -112.49689 | 21.197 | 298.15 | 0.482 | 12.691 | -3.784 |
N.I.C.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 35 | 750 | 306 | -112.05179 | 38.71 | 298.15 | 0.475 | 9.87 | -2.943 |
V.MeN.Mey.MeW.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 98 | 52 | 4,931 | 1,755 | -156.73939 | 35.356 | 298.15 | 0.651 | 13.668 | -4.075 |
Q.G.Mec.MeW.Q | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CS | 5 | 82 | 44 | 2,004 | 1,290 | -134.68181 | 10.78 | 298.15 | 0.74 | 11.27 | -3.36 |
Q.N.S.MeQ.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 82 | 44 | 921 | 450 | -137.4187 | 12.08 | 298.15 | 0.388 | 9.059 | -2.701 |
P.Y.I.Y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 1,974 | 1,078 | -136.79618 | 6.742 | 298.15 | 0.576 | 12.913 | -3.85 |
Q.Q.F.A.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 48 | 689 | 484 | -143.15713 | 15.083 | 298.15 | 0.646 | 9.483 | -2.827 |
MeI.A.w.MeL.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 98 | 48 | 7,506 | 1,349 | -142.83368 | 33.165 | 298.15 | 0.621 | 15.23 | -4.541 |
S.MeS.MeV.T.P | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 72 | 35 | 2,235 | 312 | -113.33121 | 43.651 | 298.15 | 0.625 | 11.695 | -3.487 |
C.G.G.Met.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N1C | 5 | 63 | 34 | 2,016 | 1,142 | -106.25235 | 32.93 | 298.15 | 0.876 | 9.906 | -2.953 |
A.W.G.Y.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 805 | 427 | -123.73416 | 20.17 | 298.15 | 0.774 | 9.335 | -2.783 |
Y.Men.W.A.t | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 86 | 47 | 2,781 | 1,387 | -141.64155 | 35.726 | 298.15 | 0.889 | 11.565 | -3.448 |
MeS.S.V.w.Mes | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 41 | 2,452 | 1,001 | -127.47166 | 25.382 | 298.15 | 0.546 | 12.02 | -3.584 |
p.Q.Y.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 81 | 41 | 1,665 | 616 | -126.6026 | 19.406 | 298.15 | 0.599 | 12.317 | -3.672 |
G.F.Mei.W.t | 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)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 45 | 3,026 | 1,568 | -134.23082 | 53.936 | 298.15 | 0.484 | 11.824 | -3.525 |
G.Y.Q.T.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 76 | 41 | 981 | 368 | -128.67594 | 57.477 | 298.15 | 0.707 | 7.835 | -2.336 |
A.Mew.C.Y.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 83 | 45 | 1,223 | 761 | -135.22366 | 22.122 | 298.15 | 0.68 | 10.517 | -3.136 |
P.V.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 40 | 2,209 | 725 | -123.34877 | 37.043 | 298.15 | 0.847 | 11.983 | -3.573 |
L.Mey.MeS.Mey.MeS | CC(C)C[C@@H]1NC(=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](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 48 | 5,992 | 3,117 | -148.19822 | 13.8 | 298.15 | 0.775 | 13.9 | -4.144 |
C.Q.T.S.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 42 | 844 | 584 | -129.98491 | 11.988 | 298.15 | 1.052 | 9.921 | -2.958 |
T.I.Mel.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 77 | 36 | 3,685 | 1,593 | -116.6895 | 17.464 | 298.15 | 0.583 | 12.473 | -3.719 |
N.W.MeS.V.W | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 2,167 | 1,423 | -148.46703 | 22.493 | 298.15 | 0.618 | 11.583 | -3.454 |
a.S.s.Mew.S | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 38 | 1,927 | 911 | -117.96877 | 22.068 | 298.15 | 1.012 | 10.759 | -3.208 |
I.S.S.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](CO)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 35 | 1,533 | 568 | -114.34133 | 78.152 | 298.15 | 0.187 | 10.944 | -3.263 |
F.W.T.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 93 | 51 | 1,477 | 630 | -150.93599 | 28.166 | 298.15 | 0.836 | 11.251 | -3.355 |
MeT.F.s.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 1,790 | 516 | -126.06835 | 47.649 | 298.15 | 0.284 | 12.207 | -3.639 |
V.f.S.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 39 | 2,231 | 849 | -121.10013 | 62.688 | 298.15 | 0.235 | 12.503 | -3.728 |
N.Y.N.S.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 38 | 528 | 426 | -119.16561 | 16.22 | 298.15 | 0.811 | 7.711 | -2.299 |
V.I.C.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 41 | 3,289 | 1,425 | -124.9375 | 41.901 | 298.15 | 0.761 | 11.442 | -3.411 |
W.I.Met.C.MeN | CC[C@H](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]([C@H](C)O)N(C)C1=O | 5 | 88 | 45 | 5,450 | 2,182 | -138.58671 | 47.253 | 298.15 | 0.429 | 12.294 | -3.665 |
V.MeS.Mey.Mei.Mey | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 100 | 49 | 7,263 | 1,182 | -150.46662 | 23.649 | 298.15 | 0.571 | 15.684 | -4.676 |
P.W.I.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 44 | 1,074 | 581 | -133.51036 | 20.867 | 298.15 | 0.687 | 9.779 | -2.916 |
G.MeC.Q.a.W | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 39 | 1,691 | 1,076 | -118.68622 | 17.506 | 298.15 | 1 | 10.943 | -3.263 |
Y.N.Q.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 50 | 530 | 434 | -153.2341 | 23.914 | 298.15 | 0.654 | 7.78 | -2.32 |
S.A.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 31 | 938 | 296 | -101.6759 | 51.541 | 298.15 | 0.536 | 9.582 | -2.857 |
F.G.I.y.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 46 | 2,210 | 1,364 | -135.05655 | 21.871 | 298.15 | 0.539 | 11.216 | -3.344 |
Mei.q.A.N.I | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 82 | 39 | 2,443 | 517 | -124.63733 | 52.429 | 298.15 | 0.45 | 12.088 | -3.604 |
A.MeW.MeT.C.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 89 | 48 | 2,799 | 1,115 | -142.05627 | 18.646 | 298.15 | 0.646 | 12.773 | -3.808 |
L.I.A.MeW.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 5 | 96 | 48 | 6,712 | 1,788 | -143.74548 | 15.833 | 298.15 | 0.694 | 14.851 | -4.428 |
T.W.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 808 | 237 | -120.24486 | 55.259 | 298.15 | 0.322 | 10.694 | -3.188 |
MeI.Mel.G.S.MeY | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 86 | 41 | 5,456 | 1,363 | -128.33069 | 30.7 | 298.15 | 0.477 | 13.667 | -4.075 |
Q.G.N.MeC.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CS | 5 | 63 | 34 | 381 | 223 | -108.96596 | 29.12 | 298.15 | 0.846 | 7.47 | -2.227 |
Q.W.V.P.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 93 | 46 | 2,261 | 964 | -139.76212 | 61.064 | 298.15 | 0.346 | 11.85 | -3.533 |
G.Y.Mec.A.P | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 35 | 1,934 | 754 | -107.51392 | 17.005 | 298.15 | 0.847 | 11.867 | -3.538 |
L.I.MeW.I.T | 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](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 98 | 46 | 7,297 | 3,282 | -141.51125 | 35.213 | 298.15 | 0.543 | 14.126 | -4.212 |
N.W.S.f.c | NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 45 | 747 | 613 | -134.4757 | 9.636 | 298.15 | 0.85 | 8.876 | -2.646 |
F.W.S.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 47 | 1,458 | 648 | -140.72825 | 56.875 | 298.15 | 0.668 | 9.101 | -2.714 |
N.G.W.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 40 | 1,697 | 878 | -122.6747 | 19.898 | 298.15 | 0.599 | 11.684 | -3.484 |
L.s.n.P.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 75 | 38 | 1,127 | 477 | -121.36193 | 47.381 | 298.15 | 0.536 | 9.827 | -2.93 |
Q.C.A.P.Meq | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 529 | 207 | -117.38198 | 33.513 | 298.15 | 0.627 | 8.64 | -2.576 |
Y.G.S.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 81 | 42 | 3,236 | 1,799 | -127.39327 | 33.858 | 298.15 | 0.765 | 11.594 | -3.457 |
n.t.Mev.S.C | CC(C)[C@@H]1C(=O)N[C@@H](CO)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)N1C | 5 | 69 | 35 | 991 | 346 | -113.68734 | 70.648 | 298.15 | 0.332 | 9.652 | -2.878 |
G.T.L.W.Mes | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 40 | 1,584 | 728 | -123.40798 | 16.828 | 298.15 | 0.407 | 11.848 | -3.532 |
V.V.MeC.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 37 | 4,009 | 844 | -118.22481 | 25.61 | 298.15 | 0.494 | 13.16 | -3.924 |
MeG.Y.T.MeG.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)CN(C)C1=O | 5 | 66 | 35 | 2,936 | 1,150 | -109.42489 | 10.684 | 298.15 | 0.74 | 13.147 | -3.92 |
A.A.Met.Y.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 5 | 65 | 34 | 1,846 | 543 | -106.17756 | 42.023 | 298.15 | 0.472 | 11.529 | -3.437 |
S.G.C.V.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 59 | 30 | 773 | 335 | -95.77798 | 38.966 | 298.15 | 0.777 | 8.34 | -2.486 |
Mei.F.I.T.q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 92 | 44 | 5,102 | 1,931 | -137.09618 | 34.061 | 298.15 | 0.397 | 13.412 | -3.999 |
Meq.i.Y.MeG.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 39 | 2,722 | 1,124 | -121.27345 | 28.203 | 298.15 | 0.578 | 12.297 | -3.666 |
a.S.V.L.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)NC1=O | 5 | 77 | 38 | 2,881 | 1,253 | -118.84558 | 27.14 | 298.15 | 0.677 | 11.252 | -3.355 |
N.w.Mef.A.p | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 85 | 46 | 2,637 | 1,328 | -135.6564 | 14.948 | 298.15 | 0.854 | 12.142 | -3.62 |
n.T.F.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 38 | 1,003 | 377 | -117.08827 | 18.685 | 298.15 | 0.628 | 10.373 | -3.093 |
F.A.Y.G.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 39 | 1,434 | 798 | -117.89851 | 15.532 | 298.15 | 0.566 | 11.095 | -3.308 |
L.Y.P.N.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 1,075 | 444 | -133.09678 | 13.165 | 298.15 | 0.601 | 11.549 | -3.443 |
Met.Q.N.T.Mew | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 47 | 2,636 | 879 | -145.90057 | 16.209 | 298.15 | 0.393 | 12.444 | -3.71 |
Q.G.w.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 41 | 731 | 333 | -125.10755 | 31.817 | 298.15 | 0.506 | 8.1 | -2.415 |
V.Q.G.Y.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 39 | 965 | 363 | -122.17816 | 12.764 | 298.15 | 0.516 | 11.323 | -3.376 |
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