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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeN.Y.W.MeY.S.MeY | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 121 | 67 | 2,911 | 1,139 | -198.73344 | 10.778 | 298.15 | 0.444 | 13.551 | -4.04 |
W.L.V.Q.Mef.Mev | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 118 | 58 | 4,213 | 1,148 | -174.83654 | 40.846 | 298.15 | 0.329 | 13.289 | -3.962 |
MeT.i.L.F.V.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 113 | 51 | 7,699 | 2,431 | -159.27018 | 36.875 | 298.15 | 0.338 | 15.094 | -4.5 |
F.L.I.Q.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 106 | 53 | 3,082 | 656 | -161.65801 | 26.141 | 298.15 | 0.498 | 13.438 | -4.007 |
T.P.P.W.y.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 101 | 54 | 3,049 | 1,768 | -162.70002 | 9.781 | 298.15 | 0.863 | 12.081 | -3.602 |
Y.V.G.G.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)CNC(=O)CNC1=O | 6 | 81 | 43 | 702 | 214 | -129.83698 | 28.05 | 298.15 | 0.417 | 11.393 | -3.397 |
q.L.Q.I.F.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 109 | 54 | 3,502 | 1,253 | -168.36986 | 34.65 | 298.15 | 0.516 | 12.631 | -3.766 |
N.F.L.V.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 105 | 51 | 8,815 | 3,830 | -158.69877 | 71.794 | 298.15 | 0.256 | 14.878 | -4.436 |
W.MeC.MeF.I.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 57 | 4,212 | 2,226 | -168.37905 | 20.362 | 298.15 | 0.769 | 13.542 | -4.038 |
S.l.MeG.V.A.W | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C1=O | 6 | 90 | 45 | 2,559 | 1,048 | -138.5103 | 28.496 | 298.15 | 0.42 | 12.421 | -3.703 |
I.W.L.W.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 58 | 6,375 | 2,602 | -171.90396 | 65.307 | 298.15 | 0.309 | 13.836 | -4.125 |
I.S.C.T.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 79 | 40 | 1,175 | 569 | -129.68903 | 36.271 | 298.15 | 0.472 | 10.283 | -3.066 |
I.F.F.MeG.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 104 | 50 | 6,187 | 1,164 | -151.09518 | 31.769 | 298.15 | 0.619 | 14.435 | -4.304 |
I.A.V.f.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 100 | 51 | 3,651 | 1,177 | -152.58687 | 16.904 | 298.15 | 0.453 | 12.554 | -3.743 |
Y.Mec.G.y.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 87 | 47 | 2,131 | 1,186 | -142.48683 | 4.3 | 298.15 | 0.726 | 13.927 | -4.152 |
I.I.W.Y.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 116 | 57 | 3,939 | 1,686 | -171.40655 | 65.588 | 298.15 | 0.222 | 13.611 | -4.058 |
A.G.V.Q.N.MeY | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 46 | 791 | 146 | -143.77886 | 50.451 | 298.15 | 0.172 | 10.952 | -3.265 |
Met.L.P.W.G.F | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 52 | 4,083 | 1,989 | -155.5569 | 36.128 | 298.15 | 0.605 | 12.142 | -3.62 |
S.Y.T.T.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 91 | 48 | 619 | 213 | -153.54864 | 45.642 | 298.15 | 0.452 | 8.923 | -2.66 |
S.A.N.L.Met.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 85 | 42 | 2,187 | 522 | -136.8446 | 26.081 | 298.15 | 0.599 | 12.094 | -3.606 |
A.c.I.w.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 82 | 43 | 1,368 | 762 | -131.44389 | 15.956 | 298.15 | 0.636 | 11.718 | -3.494 |
S.N.C.G.Q.F | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 80 | 44 | 81 | 58 | -137.51106 | 59.441 | 298.15 | 0.52 | 4.153 | -1.238 |
c.Q.Y.W.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 6 | 90 | 50 | 819 | 446 | -150.4954 | 6.022 | 298.15 | 0.658 | 9.967 | -2.972 |
I.Q.S.P.Y.L | CC[C@H](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](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 50 | 1,244 | 543 | -156.1676 | 44.031 | 298.15 | 0.368 | 11.588 | -3.455 |
C.y.Y.a.F.Y | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 104 | 58 | 1,346 | 790 | -171.0227 | 20.011 | 298.15 | 0.598 | 10.703 | -3.191 |
F.L.V.MeS.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 48 | 3,187 | 1,346 | -150.00985 | 31.2 | 298.15 | 0.387 | 12.048 | -3.592 |
N.Q.C.P.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 81 | 43 | 284 | 178 | -138.34527 | 43.391 | 298.15 | 0.833 | 6.634 | -1.978 |
Mes.Mes.G.n.N.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 6 | 87 | 48 | 1,589 | 879 | -149.22666 | 17.855 | 298.15 | 0.91 | 10.838 | -3.231 |
T.V.Mes.G.Q.f | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 6 | 88 | 45 | 1,115 | 170 | -141.34083 | 26.525 | 298.15 | 0.211 | 11.339 | -3.381 |
S.L.P.C.Y.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 96 | 50 | 2,167 | 1,472 | -151.97243 | 9.455 | 298.15 | 0.952 | 12.449 | -3.712 |
C.Mel.V.P.Q.W | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=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 | 104 | 52 | 4,647 | 1,992 | -159.01488 | 22.595 | 298.15 | 0.708 | 12.488 | -3.723 |
S.P.V.C.P.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 76 | 38 | 1,259 | 443 | -120.27615 | 49.512 | 298.15 | 0.692 | 9.56 | -2.85 |
S.P.Q.L.a.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 6 | 82 | 41 | 1,734 | 599 | -130.95153 | 25.829 | 298.15 | 0.703 | 11.089 | -3.306 |
L.MeV.MeF.MeV.F.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 6 | 114 | 55 | 6,899 | 1,066 | -167.07828 | 47.928 | 298.15 | 0.343 | 15.531 | -4.63 |
A.W.w.C.P.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 58 | 836 | 448 | -168.78592 | 30.47 | 298.15 | 0.833 | 8.709 | -2.597 |
F.Y.MeQ.L.MeQ.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 107 | 55 | 2,781 | 1,083 | -168.1606 | 33.241 | 298.15 | 0.43 | 12.694 | -3.785 |
N.P.L.W.s.Mef | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 55 | 1,712 | 673 | -165.22104 | 36.77 | 298.15 | 0.58 | 11.144 | -3.323 |
T.W.N.L.N.F | CC(C)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)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 105 | 56 | 1,709 | 659 | -169.56342 | 27.432 | 298.15 | 0.398 | 11.592 | -3.456 |
I.S.P.q.G.q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 85 | 43 | 1,561 | 1,017 | -137.36717 | 17.289 | 298.15 | 0.803 | 10.541 | -3.143 |
N.F.MeY.F.P.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 106 | 57 | 3,539 | 1,444 | -168.20513 | 8.395 | 298.15 | 0.835 | 13.456 | -4.012 |
F.C.F.f.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 114 | 61 | 3,766 | 1,976 | -176.03092 | 17.113 | 298.15 | 0.735 | 13.086 | -3.902 |
V.V.MeT.MeS.a.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 83 | 39 | 3,685 | 471 | -126.27991 | 52.039 | 298.15 | 0.548 | 12.625 | -3.764 |
V.S.F.C.F.Mev | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 97 | 49 | 2,932 | 1,203 | -148.90427 | 29.973 | 298.15 | 0.367 | 13.376 | -3.988 |
A.T.G.W.Q.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 50 | 283 | 75 | -150.40325 | 33.573 | 298.15 | 0.421 | 9.318 | -2.778 |
f.f.Mew.P.Q.S | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 109 | 59 | 1,538 | 825 | -173.77668 | 16.002 | 298.15 | 0.767 | 11.145 | -3.323 |
Q.c.P.V.F.W | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 54 | 939 | 325 | -161.2462 | 24.219 | 298.15 | 0.436 | 9.785 | -2.917 |
C.S.F.MeV.Men.MeV | CC(C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 97 | 48 | 5,393 | 848 | -150.00356 | 33.385 | 298.15 | 0.66 | 13.946 | -4.158 |
F.Q.L.G.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 94 | 49 | 775 | 204 | -152.5348 | 38.333 | 298.15 | 0.561 | 9.523 | -2.839 |
F.P.A.V.C.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 78 | 40 | 1,327 | 526 | -122.60769 | 21.206 | 298.15 | 0.308 | 11.332 | -3.379 |
T.V.L.A.N.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 87 | 43 | 2,677 | 642 | -138.37953 | 43.664 | 298.15 | 0.725 | 13.203 | -3.936 |
t.A.MeF.T.S.t | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 86 | 44 | 1,668 | 696 | -139.80364 | 26.849 | 298.15 | 0.368 | 11.165 | -3.329 |
Q.N.C.L.T.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 99 | 52 | 2,024 | 781 | -161.09018 | 10.42 | 298.15 | 0.563 | 12.922 | -3.853 |
A.N.I.N.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 83 | 41 | 996 | 258 | -131.14436 | 52.806 | 298.15 | 0.314 | 12.034 | -3.588 |
t.F.G.T.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 89 | 48 | 285 | 60 | -144.81139 | 68.084 | 298.15 | 0.326 | 9.079 | -2.707 |
F.P.T.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 48 | 3,738 | 1,075 | -147.92063 | 8.812 | 298.15 | 0.593 | 13.275 | -3.958 |
t.Q.A.n.MeG.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 82 | 43 | 935 | 215 | -138.54782 | 24.885 | 298.15 | 0.554 | 10.126 | -3.019 |
MeW.N.I.Q.F.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 116 | 59 | 4,385 | 815 | -178.15631 | 59.355 | 298.15 | 0.186 | 14.27 | -4.255 |
G.C.G.F.a.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 74 | 38 | 834 | 336 | -117.28179 | 24.403 | 298.15 | 0.346 | 11.181 | -3.334 |
MeC.Y.Y.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 6 | 97 | 51 | 2,136 | 1,461 | -157.9566 | 40.064 | 298.15 | 0.638 | 10.57 | -3.152 |
P.V.A.C.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 81 | 39 | 3,466 | 1,294 | -124.44804 | 3.582 | 298.15 | 0.67 | 14.096 | -4.203 |
P.L.A.N.Q.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 85 | 43 | 1,926 | 898 | -136.5498 | 28.165 | 298.15 | 0.538 | 10.866 | -3.24 |
I.S.MeI.T.I.W | 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]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC1=O | 6 | 109 | 52 | 6,399 | 2,374 | -161.57172 | 15.088 | 298.15 | 0.595 | 13.78 | -4.109 |
S.MeV.Mev.T.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 6 | 93 | 44 | 2,192 | 290 | -142.28047 | 51.816 | 298.15 | 0.404 | 12.615 | -3.761 |
L.L.P.S.Q.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 96 | 45 | 3,084 | 794 | -143.53837 | 46.871 | 298.15 | 0.304 | 13.434 | -4.005 |
S.a.P.I.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 81 | 41 | 1,158 | 450 | -126.59404 | 19.619 | 298.15 | 0.489 | 11.751 | -3.504 |
Q.MeF.S.P.q.w | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 6 | 106 | 57 | 860 | 316 | -171.72387 | 37.845 | 298.15 | 0.858 | 8.364 | -2.494 |
P.L.MeV.W.I.N | 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]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 109 | 53 | 6,562 | 1,320 | -162.10151 | 16.251 | 298.15 | 0.803 | 14.141 | -4.216 |
L.S.Met.MeF.MeF.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 114 | 58 | 7,675 | 2,979 | -175.01847 | 20.759 | 298.15 | 0.785 | 13.394 | -3.993 |
P.MeW.l.MeW.S.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 120 | 60 | 8,629 | 3,453 | -179.121 | 3.546 | 298.15 | 0.806 | 14.958 | -4.46 |
MeT.Y.N.L.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 55 | 5,961 | 3,065 | -169.81156 | 21.301 | 298.15 | 0.615 | 13.293 | -3.963 |
P.MeT.MeT.P.V.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 48 | 2,497 | 253 | -148.64369 | 42.47 | 298.15 | 0.394 | 13.213 | -3.939 |
A.I.L.W.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 106 | 54 | 2,460 | 538 | -162.16766 | 50.238 | 298.15 | 0.26 | 13.298 | -3.965 |
L.Y.W.V.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 123 | 63 | 4,363 | 1,613 | -185.54666 | 51.938 | 298.15 | 0.133 | 14.608 | -4.355 |
L.Mef.T.A.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 93 | 45 | 3,750 | 1,379 | -140.35378 | 60.434 | 298.15 | 0.307 | 11.881 | -3.542 |
t.MeF.P.N.N.P | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 93 | 49 | 1,011 | 282 | -151.2445 | 52.808 | 298.15 | 0.586 | 8.86 | -2.642 |
f.C.V.MeV.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 46 | 5,208 | 2,692 | -142.69868 | 14.006 | 298.15 | 0.592 | 13.915 | -4.149 |
I.MeS.A.Q.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 96 | 46 | 4,718 | 1,333 | -147.8671 | 53.257 | 298.15 | 0.379 | 12.274 | -3.66 |
S.MeI.A.C.MeY.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 97 | 47 | 5,134 | 1,950 | -147.59246 | 12.78 | 298.15 | 0.627 | 14.074 | -4.196 |
A.F.c.Y.c.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 52 | 1,571 | 1,139 | -155.29895 | 3.008 | 298.15 | 0.792 | 11.799 | -3.518 |
C.A.MeG.Q.A.G | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 65 | 34 | 409 | 89 | -108.89375 | 36.535 | 298.15 | 0.516 | 9.776 | -2.915 |
S.i.i.F.F.Mel | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 6 | 111 | 53 | 3,079 | 601 | -161.49247 | 75.609 | 298.15 | 0.183 | 14.201 | -4.234 |
G.W.q.T.G.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 83 | 46 | 199 | 150 | -142.0081 | 35.008 | 298.15 | 0.585 | 6.227 | -1.857 |
N.W.N.Mei.T.q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 105 | 55 | 1,175 | 304 | -170.67317 | 30.393 | 298.15 | 0.187 | 11.67 | -3.48 |
MeQ.I.V.I.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 114 | 53 | 5,716 | 1,935 | -165.78142 | 75.789 | 298.15 | 0.223 | 14.377 | -4.287 |
S.Men.Men.Q.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 55 | 1,816 | 440 | -170.67653 | 33.747 | 298.15 | 0.406 | 12.066 | -3.597 |
i.l.i.T.I.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)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 | 6 | 97 | 43 | 5,348 | 1,623 | -138.04977 | 5.389 | 298.15 | 0.576 | 13.869 | -4.135 |
MeN.V.i.S.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 45 | 3,518 | 774 | -144.54605 | 85.97 | 298.15 | 0.145 | 13.86 | -4.132 |
N.I.MeC.Mef.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C1=O | 6 | 101 | 52 | 1,924 | 280 | -162.10871 | 57.322 | 298.15 | 0.333 | 11.48 | -3.423 |
S.C.V.V.Y.Mef | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 50 | 2,541 | 845 | -152.98415 | 30.912 | 298.15 | 0.423 | 12.546 | -3.741 |
Mey.MeF.I.S.L.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 119 | 59 | 4,583 | 1,402 | -177.28481 | 30.576 | 298.15 | 0.336 | 13.441 | -4.007 |
N.y.L.F.w.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 117 | 61 | 3,480 | 1,494 | -181.13628 | 36.473 | 298.15 | 0.298 | 14.025 | -4.181 |
L.W.N.S.I.F | 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(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 55 | 2,668 | 1,162 | -166.23264 | 30.246 | 298.15 | 0.262 | 11.982 | -3.572 |
G.W.c.W.Q.MeG | CN1CC(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C1=O | 6 | 93 | 52 | 1,017 | 672 | -154.156 | 31.384 | 298.15 | 1.381 | 9.111 | -2.716 |
Y.T.C.S.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 87 | 45 | 2,921 | 1,841 | -142.23432 | 13.871 | 298.15 | 0.651 | 12.32 | -3.673 |
V.C.L.c.t.t | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)NC1=O | 6 | 85 | 41 | 3,548 | 1,925 | -132.7779 | 38.853 | 298.15 | 0.467 | 12.195 | -3.636 |
P.MeL.Q.G.MeY.V | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 100 | 49 | 5,771 | 1,747 | -152.10152 | 8.91 | 298.15 | 0.508 | 14.563 | -4.342 |
T.I.V.G.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 93 | 46 | 1,082 | 105 | -143.60531 | 63.726 | 298.15 | 0.197 | 12.545 | -3.74 |
T.f.Y.MeN.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 105 | 54 | 3,432 | 1,107 | -164.72157 | 20.251 | 298.15 | 0.459 | 13.222 | -3.942 |
A.L.T.G.V.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 73 | 35 | 796 | 182 | -112.71772 | 53.929 | 298.15 | 0.258 | 10.96 | -3.268 |
V.C.V.G.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 83 | 40 | 1,421 | 468 | -127.89177 | 55.989 | 298.15 | 0.278 | 11.38 | -3.393 |
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