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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
l.N.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](CC(N)=O)NC1=O | 5 | 85 | 43 | 2,862 | 723 | -135.73103 | 24.115 | 298.15 | 0.351 | 13.697 | -4.084 |
Mel.V.S.W.Y | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 48 | 1,729 | 890 | -144.64343 | 54.145 | 298.15 | 0.175 | 12.048 | -3.592 |
W.N.p.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 40 | 397 | 239 | -121.66781 | 26.208 | 298.15 | 0.72 | 7.254 | -2.163 |
T.MeQ.C.G.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 66 | 34 | 1,929 | 678 | -109.70151 | 21.13 | 298.15 | 0.804 | 11.164 | -3.329 |
Mey.MeI.Met.Q.P | CC[C@H](C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 46 | 5,431 | 1,173 | -143.33209 | 12.8 | 298.15 | 0.889 | 14.825 | -4.42 |
N.F.Y.G.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 41 | 882 | 611 | -123.57526 | 43.305 | 298.15 | 1.109 | 8.131 | -2.424 |
Y.Q.I.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 43 | 842 | 311 | -133.83416 | 46.027 | 298.15 | 0.473 | 9.948 | -2.966 |
Mef.F.F.W.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1CO | 5 | 101 | 55 | 4,108 | 2,060 | -157.66895 | 2.366 | 298.15 | 0.579 | 13.508 | -4.028 |
MeL.A.MeW.Q.C | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 87 | 44 | 5,195 | 1,657 | -134.52476 | 31.271 | 298.15 | 0.658 | 12.67 | -3.778 |
F.S.Mec.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 37 | 1,761 | 815 | -116.64136 | 12.326 | 298.15 | 0.61 | 11.444 | -3.412 |
C.L.MeG.L.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 35 | 8,064 | 4,487 | -111.72501 | 21.357 | 298.15 | 0.748 | 14.719 | -4.388 |
t.MeW.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 42 | 2,170 | 700 | -124.73329 | 36.763 | 298.15 | 0.702 | 11.716 | -3.493 |
Y.F.Y.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 2,036 | 782 | -144.45671 | 15.841 | 298.15 | 0.807 | 12.412 | -3.701 |
V.Y.C.C.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 37 | 1,913 | 1,245 | -115.83494 | 17.386 | 298.15 | 1.132 | 11.399 | -3.399 |
P.Mew.p.MeV.W | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 98 | 51 | 2,745 | 589 | -148.55098 | 18.631 | 298.15 | 0.529 | 13.337 | -3.976 |
I.S.Mev.a.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 82 | 39 | 3,109 | 753 | -121.09588 | 29.08 | 298.15 | 0.295 | 12.542 | -3.739 |
C.w.l.F.S | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 2,276 | 1,508 | -134.31145 | 24.64 | 298.15 | 0.94 | 11.308 | -3.371 |
N.I.W.MeS.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 45 | 3,830 | 1,898 | -138.50443 | 21.202 | 298.15 | 0.431 | 13.583 | -4.05 |
F.Y.L.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 101 | 54 | 794 | 412 | -158.79651 | 17.8 | 298.15 | 0.419 | 10.969 | -3.27 |
P.A.P.P.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 32 | 178 | 63 | -99.20099 | 14.845 | 298.15 | 0.663 | 8.194 | -2.443 |
V.A.C.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 32 | 3,418 | 1,782 | -102.30563 | 30.099 | 298.15 | 0.682 | 12.025 | -3.585 |
W.Mew.C.MeF.q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 102 | 56 | 5,071 | 3,165 | -162.54068 | 7.985 | 298.15 | 0.979 | 12.664 | -3.776 |
L.N.A.V.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 37 | 1,121 | 299 | -118.3078 | 54.605 | 298.15 | 0.179 | 12.203 | -3.638 |
Q.i.Q.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 41 | 1,449 | 480 | -129.97008 | 48.675 | 298.15 | 0.293 | 11.142 | -3.322 |
L.G.I.N.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 42 | 2,023 | 712 | -128.10616 | 52.721 | 298.15 | 0.498 | 11.288 | -3.365 |
S.V.W.L.Men | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 87 | 44 | 2,678 | 1,435 | -135.3373 | 23.127 | 298.15 | 0.461 | 12.799 | -3.816 |
F.Y.Mel.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 106 | 54 | 4,859 | 2,766 | -158.63437 | 42.885 | 298.15 | 0.416 | 13.628 | -4.063 |
W.G.I.N.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 48 | 1,633 | 890 | -141.23588 | 14.631 | 298.15 | 0.883 | 11.142 | -3.322 |
F.T.V.V.T | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 39 | 2,641 | 589 | -122.0064 | 89.223 | 298.15 | 0.193 | 11.119 | -3.315 |
A.n.F.Y.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 78 | 42 | 3,403 | 1,437 | -126.66338 | 25.042 | 298.15 | 1.201 | 12.908 | -3.848 |
P.W.C.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 45 | 2,258 | 832 | -132.40935 | 26.185 | 298.15 | 1.081 | 10.148 | -3.025 |
S.C.a.Y.W | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 43 | 1,990 | 1,505 | -128.8868 | 18.485 | 298.15 | 1.137 | 10.721 | -3.196 |
N.a.Mew.T.S | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 76 | 41 | 1,793 | 927 | -126.73623 | 31.036 | 298.15 | 0.691 | 10.485 | -3.126 |
I.Mei.P.MeN.MeN | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 89 | 42 | 4,186 | 485 | -133.12911 | 19.956 | 298.15 | 0.807 | 14.002 | -4.175 |
q.w.Men.V.MeW | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 101 | 54 | 3,465 | 1,620 | -160.4037 | 72.412 | 298.15 | 0.467 | 10.494 | -3.129 |
Y.A.i.MeC.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 5 | 75 | 38 | 5,060 | 2,116 | -118.10402 | 4.974 | 298.15 | 0.656 | 14.511 | -4.326 |
I.MeA.L.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C1=O | 5 | 68 | 31 | 3,134 | 507 | -98.98002 | 14.537 | 298.15 | 0.446 | 14.193 | -4.232 |
V.Met.A.P.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 67 | 32 | 2,129 | 302 | -102.03596 | 43.889 | 298.15 | 0.352 | 11.99 | -3.575 |
I.L.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 37 | 3,622 | 1,087 | -119.77795 | 80.806 | 298.15 | 0.177 | 12.791 | -3.814 |
I.T.Y.MeN.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 93 | 45 | 5,003 | 1,480 | -141.17847 | 5.876 | 298.15 | 0.406 | 14.552 | -4.339 |
Y.T.Q.n.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 42 | 1,286 | 860 | -131.9209 | 9.311 | 298.15 | 0.892 | 10.902 | -3.251 |
C.I.W.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 41 | 2,323 | 1,143 | -125.01906 | 26.139 | 298.15 | 0.761 | 11.062 | -3.298 |
V.V.Y.T.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 89 | 42 | 2,896 | 749 | -131.51708 | 61.512 | 298.15 | 0.157 | 12.921 | -3.853 |
S.I.N.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 738 | 232 | -135.50291 | 29.527 | 298.15 | 0.575 | 8.714 | -2.598 |
Y.L.V.P.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 41 | 3,090 | 639 | -126.43827 | 20.609 | 298.15 | 0.558 | 13.734 | -4.095 |
G.I.Q.I.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 37 | 2,307 | 810 | -118.14026 | 46.235 | 298.15 | 0.39 | 11.64 | -3.47 |
Q.S.MeA.N.N | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 69 | 37 | 123 | 44 | -119.37275 | 80.474 | 298.15 | 0.258 | 5.661 | -1.688 |
MeA.p.p.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)N(C)C1=O | 5 | 87 | 43 | 3,284 | 540 | -129.08806 | 25.036 | 298.15 | 0.54 | 13.641 | -4.067 |
C.A.F.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 36 | 1,402 | 763 | -110.94406 | 26.07 | 298.15 | 0.547 | 10.009 | -2.984 |
T.f.V.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 3,898 | 1,752 | -125.16895 | 21.406 | 298.15 | 0.745 | 12.617 | -3.762 |
V.V.N.F.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 37 | 2,226 | 610 | -114.02937 | 27.524 | 298.15 | 0.518 | 12.977 | -3.869 |
Mel.L.S.W.T | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 90 | 44 | 4,206 | 2,201 | -136.0776 | 71.016 | 298.15 | 0.272 | 12.655 | -3.773 |
F.T.P.A.Y | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 42 | 476 | 73 | -126.39384 | 34.756 | 298.15 | 0.457 | 10.099 | -3.011 |
F.W.T.C.q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 86 | 47 | 852 | 491 | -140.81447 | 22.11 | 298.15 | 0.996 | 9.892 | -2.949 |
Mel.MeG.A.S.F | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 73 | 36 | 2,361 | 499 | -111.59662 | 39.102 | 298.15 | 0.491 | 12.764 | -3.806 |
Q.G.A.S.N | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 59 | 32 | 669 | 425 | -103.36838 | 13.429 | 298.15 | 0.645 | 8.334 | -2.485 |
P.S.L.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 36 | 1,427 | 350 | -113.69983 | 23.06 | 298.15 | 0.501 | 11.815 | -3.523 |
F.T.P.N.f | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 44 | 995 | 432 | -131.97772 | 22.061 | 298.15 | 0.818 | 10.68 | -3.184 |
MeN.W.p.y.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 5 | 100 | 56 | 1,358 | 830 | -162.36323 | 7.519 | 298.15 | 0.597 | 10.698 | -3.19 |
W.Mev.C.N.T | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 82 | 43 | 2,008 | 1,095 | -132.25407 | 26.431 | 298.15 | 0.472 | 10.908 | -3.252 |
G.T.L.S.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 31 | 1,065 | 642 | -100.85255 | 50.824 | 298.15 | 0.472 | 8.965 | -2.673 |
N.n.Y.Y.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 77 | 44 | 470 | 300 | -134.07206 | 18.228 | 298.15 | 0.851 | 8.986 | -2.679 |
Meq.A.F.Q.F | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 46 | 1,310 | 395 | -138.58509 | 28.428 | 298.15 | 0.52 | 10.994 | -3.278 |
L.MeQ.P.Y.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 93 | 45 | 5,426 | 3,060 | -139.26676 | 38.251 | 298.15 | 0.423 | 13.183 | -3.931 |
W.I.t.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 84 | 44 | 2,141 | 1,129 | -131.06344 | 47.341 | 298.15 | 0.546 | 10.83 | -3.229 |
Men.F.A.L.s | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 77 | 39 | 1,378 | 362 | -121.26863 | 46.256 | 298.15 | 0.334 | 11.426 | -3.407 |
I.Meq.V.c.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 80 | 38 | 3,358 | 1,822 | -122.28989 | 47.738 | 298.15 | 0.414 | 11.534 | -3.439 |
A.S.I.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 732 | 253 | -107.2701 | 61.595 | 298.15 | 0.398 | 8.69 | -2.591 |
A.P.Q.MeN.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 44 | 960 | 460 | -133.59139 | 22.4 | 298.15 | 0.612 | 9.386 | -2.799 |
T.Q.i.s.MeY | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 85 | 43 | 1,172 | 501 | -135.74152 | 57.241 | 298.15 | 0.274 | 10.777 | -3.213 |
Y.Mef.Q.y.y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 5 | 103 | 57 | 2,393 | 1,693 | -167.76254 | 10.602 | 298.15 | 0.644 | 12.12 | -3.614 |
G.Q.G.Mes.N | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 5 | 59 | 32 | 533 | 310 | -103.36694 | 12.686 | 298.15 | 0.816 | 9.019 | -2.689 |
G.C.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 71 | 37 | 1,717 | 948 | -114.10579 | 8.974 | 298.15 | 0.799 | 11.833 | -3.528 |
MeL.Y.G.G.Q | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 74 | 38 | 1,389 | 617 | -118.10745 | 29.006 | 298.15 | 0.423 | 10.689 | -3.187 |
S.W.C.F.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 5 | 87 | 49 | 1,566 | 1,172 | -143.77582 | 17.081 | 298.15 | 1.242 | 10.425 | -3.108 |
I.N.N.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC1=O | 5 | 76 | 37 | 2,857 | 1,171 | -118.30479 | 29.103 | 298.15 | 0.509 | 11.884 | -3.543 |
L.Q.S.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 38 | 1,248 | 152 | -122.37404 | 40.575 | 298.15 | 0.333 | 11.562 | -3.447 |
L.A.MeW.N.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 5 | 77 | 40 | 3,867 | 1,426 | -121.77065 | 18.846 | 298.15 | 0.807 | 13.664 | -4.074 |
T.I.C.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 3,484 | 1,938 | -118.92407 | 14.575 | 298.15 | 0.803 | 13.457 | -4.012 |
G.T.w.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 75 | 39 | 2,633 | 1,586 | -120.23942 | 25.053 | 298.15 | 0.78 | 11.674 | -3.481 |
Y.F.F.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 86 | 47 | 1,910 | 967 | -139.2024 | 24.646 | 298.15 | 0.873 | 10.928 | -3.258 |
S.Meq.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 63 | 33 | 776 | 422 | -108.16767 | 46.369 | 298.15 | 0.591 | 7.639 | -2.277 |
Y.V.N.V.W | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 48 | 2,768 | 1,629 | -143.90737 | 32.131 | 298.15 | 0.453 | 11.334 | -3.379 |
MeT.I.W.Met.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 45 | 3,764 | 1,480 | -138.23266 | 27.856 | 298.15 | 0.509 | 12.679 | -3.78 |
I.Q.T.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 36 | 1,568 | 403 | -116.78057 | 53.52 | 298.15 | 0.413 | 10.393 | -3.099 |
T.I.Mec.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 5 | 68 | 33 | 2,389 | 721 | -105.28377 | 15.8 | 298.15 | 0.78 | 11.775 | -3.511 |
C.Y.q.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 2,637 | 1,828 | -143.48831 | 5.943 | 298.15 | 0.648 | 12.539 | -3.739 |
A.W.t.V.MeF | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 87 | 45 | 2,311 | 786 | -134.23868 | 49.918 | 298.15 | 0.253 | 11.846 | -3.532 |
V.S.S.a.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 58 | 29 | 658 | 253 | -94.44165 | 75.272 | 298.15 | 0.391 | 9.392 | -2.8 |
P.t.G.MeC.V | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 65 | 32 | 1,974 | 343 | -102.11592 | 30.326 | 298.15 | 0.313 | 11.303 | -3.37 |
N.q.I.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)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 | 80 | 39 | 1,245 | 217 | -125.54559 | 61.215 | 298.15 | 0.309 | 11.015 | -3.284 |
i.MeV.N.I.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 78 | 36 | 5,487 | 1,327 | -114.97192 | 33.98 | 298.15 | 0.536 | 13.435 | -4.006 |
a.Q.W.MeY.Mey | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 99 | 54 | 4,475 | 2,424 | -159.70432 | 11.517 | 298.15 | 0.796 | 13.647 | -4.069 |
F.Mei.i.G.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 79 | 38 | 2,859 | 799 | -117.92521 | 28.544 | 298.15 | 0.629 | 13.126 | -3.913 |
MeQ.Mey.G.Mef.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 44 | 2,655 | 470 | -132.9976 | 50.181 | 298.15 | 0.375 | 12.392 | -3.695 |
C.N.Q.N.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 35 | 161 | 157 | -112.21691 | 17.895 | 298.15 | 0.966 | 6.655 | -1.984 |
N.T.Mey.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 2,114 | 735 | -135.00762 | 23.776 | 298.15 | 0.379 | 11.96 | -3.566 |
P.Q.N.S.Mec | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 70 | 37 | 1,343 | 980 | -118.2709 | 9.134 | 298.15 | 0.845 | 9.768 | -2.912 |
V.C.W.N.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 49 | 1,474 | 896 | -144.48603 | 21.035 | 298.15 | 0.801 | 10.144 | -3.024 |
I.S.F.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 1,137 | 517 | -126.58882 | 24.664 | 298.15 | 0.561 | 9.421 | -2.809 |
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