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.f.S.Q.G.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 83 | 45 | 212 | 189 | -139.58443 | 30.58 | 298.15 | 0.819 | 6.475 | -1.93 |
T.P.S.A.Mel.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 42 | 3,840 | 1,621 | -134.76966 | 41.285 | 298.15 | 0.534 | 12.948 | -3.86 |
l.N.W.G.p.p | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 48 | 890 | 393 | -145.26137 | 19.424 | 298.15 | 0.795 | 10.282 | -3.066 |
S.L.W.L.f.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 53 | 3,786 | 2,234 | -159.81647 | 38.767 | 298.15 | 0.655 | 12.703 | -3.787 |
W.Q.V.S.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 51 | 3,847 | 819 | -157.68022 | 62.088 | 298.15 | 0.368 | 13.09 | -3.903 |
I.Mes.q.Mel.MeY.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 113 | 55 | 5,022 | 1,633 | -173.16569 | 69.103 | 298.15 | 0.306 | 13.484 | -4.02 |
V.MeA.MeA.MeF.MeA.MeS | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 6 | 92 | 44 | 4,071 | 133 | -137.08845 | 45.908 | 298.15 | 0.167 | 14.362 | -4.282 |
G.MeI.P.V.V.Mec | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N1C | 6 | 89 | 41 | 5,267 | 1,360 | -129.87994 | 13.302 | 298.15 | 0.69 | 14.204 | -4.235 |
P.C.W.A.MeS.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 6 | 84 | 45 | 1,211 | 623 | -137.65935 | 14.762 | 298.15 | 0.679 | 9.94 | -2.964 |
I.F.N.A.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 6 | 92 | 45 | 2,388 | 496 | -139.53707 | 33.947 | 298.15 | 0.457 | 13.706 | -4.086 |
L.P.V.T.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 101 | 45 | 4,831 | 1,663 | -143.37904 | 65.826 | 298.15 | 0.208 | 14.362 | -4.282 |
MeA.Y.N.Mew.G.Mec | C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N1C | 6 | 96 | 52 | 3,893 | 1,220 | -156.818 | 39.434 | 298.15 | 0.424 | 12.247 | -3.652 |
I.I.MeV.C.MeL.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 100 | 44 | 11,078 | 3,190 | -140.39129 | 18.692 | 298.15 | 0.592 | 14.725 | -4.39 |
Y.L.P.a.G.a | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 81 | 41 | 2,612 | 642 | -126.60908 | 24.029 | 298.15 | 0.838 | 12.687 | -3.783 |
P.MeC.V.MeC.C.T | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 6 | 83 | 41 | 5,472 | 2,399 | -130.94362 | 16.221 | 298.15 | 0.96 | 13.515 | -4.03 |
Mel.L.Mel.V.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 119 | 53 | 9,553 | 3,279 | -165.61583 | 56.424 | 298.15 | 0.416 | 14.736 | -4.393 |
T.N.F.Mel.Mel.S | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 103 | 50 | 2,837 | 1,090 | -157.16036 | 72.485 | 298.15 | 0.199 | 13.118 | -3.911 |
MeQ.C.F.MeI.T.P | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 101 | 50 | 5,771 | 2,230 | -155.33452 | 20.861 | 298.15 | 0.71 | 13.521 | -4.031 |
P.V.L.Q.T.P | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 45 | 1,744 | 652 | -142.53143 | 69.21 | 298.15 | 0.242 | 11.41 | -3.402 |
MeG.f.S.V.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 6 | 87 | 43 | 1,583 | 437 | -134.83272 | 62.904 | 298.15 | 0.22 | 12.227 | -3.645 |
MeF.S.Mel.MeW.MeT.A | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 110 | 55 | 6,808 | 2,710 | -166.95988 | 49.896 | 298.15 | 0.249 | 14.652 | -4.369 |
Meq.Meq.MeY.i.MeG.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O | 6 | 107 | 53 | 4,909 | 1,746 | -164.92444 | 25.008 | 298.15 | 0.467 | 13.446 | -4.009 |
P.C.I.Y.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 52 | 2,678 | 1,739 | -159.2194 | 13.49 | 298.15 | 0.685 | 12.122 | -3.614 |
l.l.T.I.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 101 | 45 | 7,269 | 3,436 | -144.46623 | 35.308 | 298.15 | 0.652 | 14.452 | -4.309 |
MeI.w.I.A.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 97 | 48 | 3,000 | 1,427 | -148.90502 | 60.371 | 298.15 | 0.265 | 12.63 | -3.766 |
G.F.f.V.Q.Q | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 97 | 51 | 1,583 | 750 | -154.58972 | 39.061 | 298.15 | 0.619 | 11.06 | -3.298 |
C.T.W.W.W.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 61 | 903 | 632 | -178.42032 | 20.853 | 298.15 | 0.933 | 8.421 | -2.511 |
MeG.F.S.Q.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 91 | 46 | 3,670 | 2,281 | -143.67615 | 25.518 | 298.15 | 0.48 | 12.24 | -3.649 |
A.MeA.S.I.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 40 | 3,755 | 1,174 | -129.44685 | 22.671 | 298.15 | 0.45 | 13.218 | -3.941 |
I.S.S.MeV.F.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 103 | 51 | 4,110 | 1,129 | -156.05078 | 29.174 | 298.15 | 0.283 | 13.069 | -3.897 |
N.Q.W.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 92 | 49 | 1,800 | 746 | -151.50681 | 30.909 | 298.15 | 0.637 | 11.01 | -3.283 |
Men.V.Men.I.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 48 | 3,754 | 1,024 | -154.21061 | 62.358 | 298.15 | 0.15 | 14.085 | -4.199 |
V.T.Mey.W.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 111 | 56 | 1,823 | 628 | -169.14296 | 40.08 | 298.15 | 0.241 | 12.39 | -3.694 |
W.I.Men.C.l.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 109 | 53 | 11,210 | 5,511 | -163.19028 | 41.985 | 298.15 | 0.685 | 14.089 | -4.201 |
W.N.N.L.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 108 | 58 | 1,004 | 417 | -175.16539 | 38.447 | 298.15 | 0.72 | 10.052 | -2.997 |
MeQ.W.T.N.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 99 | 52 | 1,086 | 181 | -161.91454 | 56.183 | 298.15 | 0.445 | 11.365 | -3.389 |
Mew.G.P.Mew.MeQ.G | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 102 | 55 | 980 | 415 | -162.55807 | 24.263 | 298.15 | 0.555 | 11.219 | -3.345 |
Meq.F.Mef.P.L.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 107 | 54 | 2,157 | 638 | -163.81634 | 29.199 | 298.15 | 0.294 | 12.228 | -3.646 |
V.W.MeL.s.MeQ.Y | CC(C)C[C@H]1C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 114 | 58 | 4,102 | 1,402 | -176.64475 | 22.144 | 298.15 | 0.549 | 12.715 | -3.791 |
s.T.S.N.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 6 | 77 | 41 | 841 | 417 | -133.83814 | 2.147 | 298.15 | 0.567 | 9.533 | -2.842 |
MeQ.W.y.L.F.Mec | 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)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 118 | 62 | 4,625 | 1,971 | -184.37892 | 50.835 | 298.15 | 0.556 | 12.292 | -3.665 |
P.Y.P.MeI.MeI.w | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 117 | 58 | 6,726 | 1,707 | -173.55902 | 29.908 | 298.15 | 0.657 | 14.713 | -4.387 |
V.L.N.T.P.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 88 | 43 | 2,066 | 942 | -138.10037 | 70.054 | 298.15 | 0.313 | 10.554 | -3.147 |
W.q.Y.W.F.S | NC(=O)CC[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)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 117 | 66 | 1,900 | 1,199 | -191.99888 | 9.04 | 298.15 | 1.031 | 10.985 | -3.275 |
MeT.Mes.MeT.Mes.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 90 | 44 | 3,616 | 1,251 | -143.79211 | 38.423 | 298.15 | 0.487 | 12.395 | -3.696 |
Mey.q.MeY.I.Men.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(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)N(C)C1=O | 6 | 115 | 59 | 3,276 | 978 | -182.64261 | 55.482 | 298.15 | 0.48 | 11.943 | -3.561 |
i.Q.I.i.A.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 91 | 42 | 2,972 | 374 | -134.14698 | 77.154 | 298.15 | 0.145 | 12.957 | -3.863 |
L.P.W.MeS.y.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 111 | 56 | 4,527 | 1,499 | -169.1308 | 18.179 | 298.15 | 0.497 | 14.216 | -4.238 |
Mes.G.Met.N.L.c | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)NC1=O | 6 | 82 | 41 | 3,418 | 1,323 | -132.85125 | 16.388 | 298.15 | 0.529 | 12.301 | -3.668 |
Men.Y.G.MeW.Q.Men | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 6 | 106 | 58 | 1,352 | 527 | -176.07073 | 31.663 | 298.15 | 0.505 | 10.447 | -3.115 |
V.A.V.W.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 6 | 92 | 45 | 3,228 | 689 | -137.61846 | 20.951 | 298.15 | 0.628 | 13.463 | -4.014 |
Men.Q.V.Q.V.MeG | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 93 | 46 | 2,145 | 511 | -147.14292 | 58.968 | 298.15 | 0.599 | 10.746 | -3.204 |
C.A.I.Y.A.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 44 | 5,532 | 1,517 | -137.19475 | 29.432 | 298.15 | 0.687 | 14.21 | -4.237 |
Met.I.p.Met.Met.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 98 | 46 | 3,570 | 902 | -149.23911 | 21.548 | 298.15 | 0.636 | 13.665 | -4.074 |
MeL.Men.F.MeL.C.T | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 106 | 51 | 10,359 | 3,599 | -159.51299 | 18.7 | 298.15 | 0.78 | 15.288 | -4.558 |
C.T.Q.I.P.A | 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](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 85 | 42 | 771 | 222 | -134.11991 | 68.006 | 298.15 | 0.27 | 9.962 | -2.97 |
T.Meq.V.W.L.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 117 | 59 | 3,262 | 1,059 | -179.8095 | 51.162 | 298.15 | 0.239 | 11.747 | -3.502 |
T.Mes.F.V.Q.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 91 | 46 | 2,441 | 758 | -144.49843 | 34.823 | 298.15 | 0.432 | 12.004 | -3.579 |
S.N.MeY.Y.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 108 | 55 | 3,522 | 1,559 | -169.81069 | 29.465 | 298.15 | 0.496 | 12.39 | -3.694 |
Q.W.V.Y.Men.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 56 | 1,472 | 519 | -169.57739 | 34.724 | 298.15 | 0.249 | 11.662 | -3.477 |
S.C.G.Mey.Mes.Mey | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 91 | 49 | 2,674 | 1,206 | -151.61423 | 14.568 | 298.15 | 0.504 | 12.271 | -3.659 |
Y.I.q.MeA.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 104 | 54 | 2,384 | 649 | -165.00054 | 39.538 | 298.15 | 0.457 | 12.992 | -3.874 |
I.G.F.T.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 85 | 43 | 1,641 | 548 | -133.82427 | 37.706 | 298.15 | 0.511 | 10.04 | -2.993 |
C.F.S.V.A.MeN | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 6 | 85 | 44 | 2,577 | 815 | -137.34756 | 36.617 | 298.15 | 0.605 | 12.149 | -3.622 |
A.I.p.p.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 6 | 94 | 46 | 3,671 | 1,049 | -141.43192 | 9.953 | 298.15 | 0.716 | 14.092 | -4.202 |
Q.Y.Q.Y.L.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 109 | 57 | 2,794 | 891 | -176.31689 | 13.562 | 298.15 | 0.586 | 13.153 | -3.922 |
T.S.T.A.W.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 87 | 46 | 1,031 | 393 | -144.37896 | 72.006 | 298.15 | 0.282 | 10.326 | -3.079 |
t.V.P.t.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 87 | 41 | 3,566 | 1,360 | -131.61127 | 26.405 | 298.15 | 0.449 | 13.414 | -3.999 |
Q.S.A.n.P.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 80 | 43 | 618 | 388 | -137.53028 | 20.368 | 298.15 | 0.798 | 8.018 | -2.391 |
S.f.G.MeT.N.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 6 | 93 | 51 | 1,250 | 458 | -154.46235 | 15.548 | 298.15 | 0.728 | 10.899 | -3.249 |
Men.Q.V.L.W.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 55 | 3,298 | 887 | -169.77561 | 43.159 | 298.15 | 0.383 | 11.525 | -3.436 |
G.Met.s.L.S.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 76 | 38 | 1,230 | 550 | -124.90339 | 47.684 | 298.15 | 0.439 | 10.669 | -3.181 |
F.F.q.y.W.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 119 | 66 | 2,070 | 1,263 | -193.0238 | 7.109 | 298.15 | 0.685 | 11.678 | -3.482 |
F.W.A.P.Mes.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 89 | 48 | 1,867 | 896 | -142.88924 | 12.037 | 298.15 | 0.666 | 11.374 | -3.391 |
P.w.A.L.V.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 94 | 47 | 3,044 | 1,763 | -143.02191 | 46.866 | 298.15 | 0.337 | 12.019 | -3.583 |
G.V.N.y.w.F | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 102 | 56 | 931 | 345 | -165.30201 | 32.445 | 298.15 | 0.541 | 10.666 | -3.18 |
T.V.F.F.C.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 56 | 2,529 | 951 | -165.20562 | 20.659 | 298.15 | 0.843 | 13.074 | -3.898 |
N.G.MeG.MeV.S.MeW | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)CC(=O)N1C | 6 | 88 | 46 | 2,932 | 885 | -141.83548 | 40.952 | 298.15 | 0.318 | 12.545 | -3.74 |
N.I.C.W.l.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 108 | 56 | 2,363 | 1,172 | -169.49399 | 31.745 | 298.15 | 0.586 | 12.121 | -3.614 |
p.q.L.L.V.q | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 102 | 48 | 4,822 | 344 | -152.31385 | 43.927 | 298.15 | 0.271 | 15.454 | -4.608 |
p.G.V.N.Y.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 83 | 44 | 1,942 | 1,207 | -136.35123 | 13.013 | 298.15 | 1.002 | 11.538 | -3.44 |
C.I.Men.Y.t.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 106 | 56 | 1,922 | 401 | -170.39399 | 51.128 | 298.15 | 0.346 | 10.901 | -3.25 |
A.W.Meq.N.Y.Y | 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](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 61 | 1,400 | 572 | -182.20866 | 47.693 | 298.15 | 0.447 | 10.024 | -2.989 |
MeI.T.T.A.A.Y | CC[C@H](C)[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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 91 | 45 | 2,836 | 423 | -142.08645 | 31.93 | 298.15 | 0.783 | 12.632 | -3.766 |
S.F.F.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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 113 | 63 | 1,564 | 700 | -182.32139 | 19.221 | 298.15 | 0.641 | 10.358 | -3.088 |
S.MeG.Y.A.s.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 6 | 77 | 41 | 2,654 | 1,360 | -130.30735 | 25.133 | 298.15 | 0.668 | 11.293 | -3.367 |
S.L.I.A.L.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 6 | 95 | 44 | 3,718 | 957 | -141.38332 | 74.724 | 298.15 | 0.156 | 13.708 | -4.087 |
Mec.C.L.C.Meq.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 6 | 99 | 51 | 3,528 | 2,115 | -157.01575 | 30.311 | 298.15 | 0.999 | 11.455 | -3.415 |
C.Q.G.I.V.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 77 | 38 | 1,128 | 244 | -121.55849 | 38.334 | 298.15 | 0.375 | 10.632 | -3.17 |
Q.F.MeA.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 45 | 3,574 | 999 | -139.53556 | 40.352 | 298.15 | 0.488 | 12.843 | -3.829 |
Y.p.V.Mes.Mes.W | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 6 | 103 | 54 | 4,109 | 1,424 | -163.69742 | 16.051 | 298.15 | 0.619 | 12.583 | -3.752 |
A.C.Q.N.W.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 90 | 49 | 339 | 162 | -151.58809 | 42.9 | 298.15 | 0.454 | 7.569 | -2.257 |
A.W.T.F.s.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 90 | 49 | 2,545 | 1,675 | -148.86138 | 11.527 | 298.15 | 0.851 | 11.507 | -3.431 |
P.G.Mew.A.V.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 90 | 45 | 2,354 | 167 | -136.60808 | 25.901 | 298.15 | 0.63 | 13.49 | -4.022 |
C.L.Q.N.T.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 45 | 1,498 | 786 | -145.69459 | 30.326 | 298.15 | 0.442 | 11.228 | -3.348 |
MeT.I.F.L.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 115 | 55 | 7,038 | 3,132 | -168.73923 | 23.662 | 298.15 | 0.567 | 14.852 | -4.428 |
F.C.W.S.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 97 | 53 | 856 | 451 | -160.88144 | 18.611 | 298.15 | 0.953 | 10.092 | -3.009 |
Y.Mec.Y.V.MeV.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 115 | 60 | 5,752 | 2,127 | -178.79367 | 34.7 | 298.15 | 0.63 | 13.185 | -3.931 |
A.A.S.I.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 85 | 43 | 2,091 | 836 | -133.83583 | 9.05 | 298.15 | 0.455 | 12.03 | -3.587 |
F.N.Mel.G.A.A | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 83 | 42 | 1,882 | 273 | -130.03622 | 66.152 | 298.15 | 0.343 | 11.051 | -3.295 |
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