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.A.L.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 3,550 | 621 | -88.29983 | 32.752 | 298.15 | 0.922 | 13.182 | -3.93 |
N.MeL.Mel.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 4 | 80 | 35 | 6,662 | 599 | -111.63891 | 69.058 | 298.15 | 0.398 | 14.231 | -4.243 |
Y.F.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 1,652 | 723 | -126.79398 | 32 | 298.15 | 0.806 | 10.812 | -3.223 |
Q.S.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 881 | 377 | -87.19866 | 32.946 | 298.15 | 0.442 | 8.052 | -2.401 |
Y.S.MeW.MeQ | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 43 | 3,529 | 1,579 | -128.79042 | 7.083 | 298.15 | 0.888 | 12.81 | -3.819 |
MeY.C.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 34 | 4,172 | 920 | -105.18435 | 18.365 | 298.15 | 0.545 | 13.542 | -4.038 |
A.Mey.Mev.t | CC(C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 33 | 2,381 | 134 | -102.83969 | 29.495 | 298.15 | 0.291 | 13.322 | -3.972 |
N.Q.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 978 | 432 | -100.02864 | 27.999 | 298.15 | 0.669 | 9.133 | -2.723 |
W.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 1,728 | 1,059 | -124.05796 | 9.906 | 298.15 | 0.898 | 11.965 | -3.567 |
T.P.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 29 | 4,795 | 1,054 | -92.44157 | 7.055 | 298.15 | 0.766 | 13.879 | -4.138 |
V.N.Y.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 75 | 41 | 1,997 | 1,046 | -121.56442 | 10.736 | 298.15 | 0.826 | 12.138 | -3.619 |
A.Mec.Y.MeF | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 68 | 36 | 2,576 | 346 | -107.40509 | 14.501 | 298.15 | 0.667 | 14.269 | -4.254 |
Q.L.Q.I | 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)NC1=O | 4 | 72 | 34 | 3,058 | 1,557 | -108.63162 | 64.948 | 298.15 | 0.343 | 10.738 | -3.201 |
V.V.l.Q | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 31 | 2,330 | 444 | -98.97743 | 51.343 | 298.15 | 0.299 | 11.701 | -3.489 |
Y.G.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 54 | 28 | 520 | 132 | -86.10373 | 27.16 | 298.15 | 0.535 | 10.318 | -3.076 |
G.A.f.T | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 51 | 27 | 383 | 71 | -82.93034 | 41.475 | 298.15 | 0.481 | 9.102 | -2.714 |
S.S.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 25 | 279 | 154 | -81.7599 | 73.822 | 298.15 | 0.603 | 4.807 | -1.433 |
L.MeA.P.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C1=O | 4 | 56 | 26 | 1,454 | 37 | -81.96752 | 22.501 | 298.15 | 0.426 | 13.142 | -3.918 |
Y.V.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 70 | 34 | 3,075 | 1,131 | -106.0012 | 15.5 | 298.15 | 0.375 | 12.878 | -3.84 |
L.Y.W.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 42 | 2,451 | 1,714 | -124.73098 | 32.296 | 298.15 | 0.914 | 11.049 | -3.294 |
A.S.A.MeN | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 25 | 745 | 136 | -80.86231 | 47.173 | 298.15 | 0.467 | 9.604 | -2.863 |
V.C.MeS.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 1,859 | 284 | -87.11628 | 52.455 | 298.15 | 0.331 | 11.642 | -3.471 |
T.S.MeF.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,790 | 719 | -109.31847 | 21.864 | 298.15 | 0.84 | 12.305 | -3.669 |
W.MeG.F.Meq | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 74 | 40 | 2,579 | 914 | -117.48877 | 20.787 | 298.15 | 0.772 | 11.086 | -3.305 |
Mey.Q.T.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 79 | 42 | 2,969 | 857 | -128.29964 | 20.639 | 298.15 | 0.645 | 12.674 | -3.779 |
C.N.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,335 | 734 | -90.44107 | 16.377 | 298.15 | 0.802 | 10.409 | -3.103 |
P.S.W.G | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 56 | 31 | 180 | 179 | -92.824 | 23.838 | 298.15 | 0.933 | 5.977 | -1.782 |
Y.N.Y.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 44 | 1,514 | 899 | -130.53326 | 10.623 | 298.15 | 0.84 | 10.468 | -3.121 |
G.MeG.V.Y | CC(C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 54 | 28 | 494 | 63 | -86.1052 | 28.748 | 298.15 | 0.43 | 11.289 | -3.366 |
P.S.Mey.Mew | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 76 | 41 | 2,816 | 1,143 | -121.28573 | 10.752 | 298.15 | 1.123 | 12.768 | -3.807 |
T.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 27 | 1,051 | 349 | -87.20065 | 24.12 | 298.15 | 0.654 | 11.411 | -3.402 |
A.Mei.MeC.G | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 53 | 25 | 1,676 | 109 | -79.87998 | 27.639 | 298.15 | 0.48 | 13.011 | -3.879 |
MeS.N.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 2,111 | 1,021 | -94.4244 | 27.102 | 298.15 | 0.611 | 10.589 | -3.157 |
S.I.Q.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 2,477 | 855 | -99.86969 | 34.136 | 298.15 | 0.609 | 11.403 | -3.4 |
q.I.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 28 | 1,345 | 310 | -90.36871 | 55.968 | 298.15 | 0.679 | 9.74 | -2.904 |
I.Q.W.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 81 | 43 | 1,438 | 1,017 | -127.89775 | 13.39 | 298.15 | 0.589 | 10.333 | -3.081 |
S.Q.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 27 | 1,078 | 519 | -87.19851 | 27.257 | 298.15 | 0.903 | 9.973 | -2.973 |
Q.Q.Y.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 473 | 378 | -112.65861 | 16.794 | 298.15 | 0.58 | 6.866 | -2.047 |
f.L.F.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 2,059 | 670 | -108.57303 | 24.746 | 298.15 | 0.741 | 12.372 | -3.689 |
T.Mev.S.y | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 65 | 33 | 2,287 | 488 | -103.73751 | 18.505 | 298.15 | 0.447 | 12.81 | -3.819 |
A.N.A.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 30 | 657 | 247 | -92.60054 | 52.537 | 298.15 | 0.718 | 8.93 | -2.662 |
G.t.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,036 | 126 | -77.53999 | 26.993 | 298.15 | 0.51 | 11.587 | -3.455 |
MeT.F.c.MeF | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 71 | 37 | 2,518 | 403 | -110.56141 | 23.874 | 298.15 | 0.533 | 12.889 | -3.843 |
MeF.MeF.MeI.T | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 82 | 40 | 4,746 | 587 | -119.97637 | 53.586 | 298.15 | 0.434 | 13.887 | -4.141 |
a.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,732 | 708 | -100.17215 | 33.552 | 298.15 | 0.973 | 11.171 | -3.331 |
S.G.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 53 | 25 | 1,258 | 120 | -80.70191 | 82.427 | 298.15 | 0.239 | 11 | -3.28 |
MeC.P.MeC.q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 4 | 59 | 30 | 2,227 | 759 | -94.95666 | 17.79 | 298.15 | 0.834 | 10.589 | -3.157 |
G.V.MeL.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 4 | 64 | 28 | 3,606 | 216 | -89.30892 | 19.167 | 298.15 | 0.572 | 14.584 | -4.348 |
MeV.I.Mec.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 69 | 32 | 1,634 | 82 | -102.2155 | 53.109 | 298.15 | 0.212 | 12.346 | -3.681 |
Mef.Mef.t.W | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 3,872 | 893 | -129.94546 | 15.414 | 298.15 | 0.531 | 13.52 | -4.031 |
MeS.s.q.MeF | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 65 | 34 | 2,216 | 854 | -106.14549 | 30.991 | 298.15 | 0.778 | 10.675 | -3.183 |
G.F.p.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1 | 4 | 62 | 34 | 356 | 196 | -99.98584 | 17.892 | 298.15 | 0.333 | 8.654 | -2.58 |
s.L.Q.a | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,303 | 490 | -90.36807 | 19.559 | 298.15 | 0.503 | 10.973 | -3.272 |
V.A.Q.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 27 | 588 | 130 | -86.38657 | 79.587 | 298.15 | 0.332 | 7.518 | -2.242 |
F.T.MeW.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 88 | 48 | 4,960 | 1,494 | -137.68571 | 20.713 | 298.15 | 0.829 | 13.368 | -3.986 |
Men.Mei.L.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 82 | 40 | 6,484 | 2,344 | -121.59406 | 30.964 | 298.15 | 0.514 | 13.959 | -4.162 |
L.Q.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 31 | 3,070 | 1,626 | -99.13109 | 40.302 | 298.15 | 0.626 | 10.45 | -3.116 |
Mei.G.W.V | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 69 | 34 | 2,994 | 863 | -102.43294 | 28.6 | 298.15 | 0.556 | 13.048 | -3.89 |
C.Y.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 65 | 34 | 1,992 | 759 | -105.34702 | 48.564 | 298.15 | 0.385 | 10.492 | -3.128 |
MeY.Mei.G.MeI | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 75 | 35 | 4,153 | 510 | -108.26371 | 45.539 | 298.15 | 0.356 | 14.404 | -4.295 |
Meq.S.Meq.a | C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 61 | 31 | 1,955 | 450 | -100.02286 | 5.862 | 298.15 | 0.797 | 10.492 | -3.128 |
Q.C.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 497 | 340 | -109.91549 | 39.309 | 298.15 | 0.742 | 6.524 | -1.945 |
P.Q.C.S | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 28 | 344 | 334 | -89.4397 | 25.999 | 298.15 | 0.83 | 5.459 | -1.628 |
W.Mev.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 79 | 39 | 4,126 | 1,580 | -118.43432 | 26.414 | 298.15 | 0.334 | 12.946 | -3.86 |
Mev.MeG.Mev.A | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)CC(=O)N1C | 4 | 58 | 26 | 2,074 | 18 | -82.97773 | 86.271 | 298.15 | 0.208 | 13.105 | -3.907 |
Q.Y.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 37 | 444 | 199 | -115.837 | 32.621 | 298.15 | 0.407 | 7.149 | -2.131 |
V.S.T.I | 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)NC1=O | 4 | 60 | 28 | 1,192 | 143 | -91.10431 | 44.431 | 298.15 | 0.466 | 11.336 | -3.38 |
Mei.L.f.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 82 | 40 | 5,877 | 1,376 | -119.99545 | 7.041 | 298.15 | 0.56 | 15.637 | -4.662 |
V.Met.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 69 | 31 | 3,786 | 306 | -100.60874 | 38.468 | 298.15 | 0.435 | 13.324 | -3.973 |
S.Q.A.MeG | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 48 | 25 | 727 | 221 | -80.8644 | 42.497 | 298.15 | 0.535 | 7.859 | -2.343 |
V.T.T.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,137 | 340 | -97.60547 | 57.811 | 298.15 | 0.415 | 9.538 | -2.844 |
F.S.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 641 | 186 | -93.32127 | 52.798 | 298.15 | 0.59 | 8.873 | -2.645 |
C.F.Y.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 39 | 1,591 | 812 | -117.06882 | 23.879 | 298.15 | 0.616 | 9.483 | -2.827 |
MeG.q.G.N | CN1CC(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C1=O | 4 | 48 | 26 | 193 | 110 | -83.29434 | 53.618 | 298.15 | 0.32 | 4.494 | -1.34 |
Mei.MeT.Mec.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 30 | 3,372 | 518 | -97.51061 | 34.131 | 298.15 | 0.479 | 13.452 | -4.011 |
Q.MeQ.q.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 33 | 1,871 | 994 | -105.62911 | 17.258 | 298.15 | 0.848 | 10.696 | -3.189 |
A.S.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,211 | 267 | -82.86254 | 28.118 | 298.15 | 0.554 | 10.324 | -3.078 |
N.G.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 48 | 25 | 482 | 171 | -80.04678 | 41.981 | 298.15 | 0.926 | 8.959 | -2.671 |
G.I.S.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 25 | 806 | 137 | -80.70412 | 39.148 | 298.15 | 0.369 | 10.522 | -3.137 |
Mef.Mey.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 85 | 46 | 5,432 | 1,798 | -134.02184 | 17.327 | 298.15 | 0.891 | 14.235 | -4.244 |
I.V.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,676 | 586 | -92.55679 | 28.73 | 298.15 | 0.598 | 12.971 | -3.867 |
N.N.N.Men | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 59 | 33 | 608 | 351 | -105.78599 | 21.202 | 298.15 | 0.817 | 8.003 | -2.386 |
a.a.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 25 | 766 | 26 | -78.80057 | 23.216 | 298.15 | 0.521 | 11.592 | -3.456 |
Q.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 29 | 585 | 247 | -88.52104 | 12.628 | 298.15 | 0.833 | 10.462 | -3.119 |
T.Y.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 32 | 1,687 | 602 | -99.75172 | 9.465 | 298.15 | 0.606 | 12.088 | -3.604 |
L.Men.Men.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 67 | 33 | 1,665 | 238 | -104.45205 | 23.662 | 298.15 | 0.446 | 11.525 | -3.436 |
W.P.MeY.Y | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 83 | 46 | 2,265 | 1,067 | -133.02966 | 6.291 | 298.15 | 0.884 | 12.323 | -3.674 |
I.MeS.MeS.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 61 | 29 | 3,082 | 564 | -93.25432 | 25.759 | 298.15 | 0.629 | 12.723 | -3.793 |
q.MeG.G.c | CN1CC(=O)NCC(=O)N[C@H](CS)C(=O)N[C@H](CCC(N)=O)C1=O | 4 | 45 | 24 | 170 | 80 | -76.88148 | 59.978 | 298.15 | 0.577 | 5.132 | -1.53 |
A.MeY.MeG.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 55 | 29 | 979 | 110 | -89.3515 | 26.112 | 298.15 | 0.555 | 11.349 | -3.384 |
MeW.C.MeN.Men | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 4 | 72 | 39 | 1,410 | 438 | -118.67219 | 25.968 | 298.15 | 0.492 | 10.874 | -3.242 |
MeL.Y.T.MeF | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 40 | 5,956 | 822 | -120.89022 | 6.906 | 298.15 | 0.535 | 14.274 | -4.256 |
A.S.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 48 | 24 | 576 | 93 | -78.4339 | 80.01 | 298.15 | 0.343 | 8.141 | -2.427 |
I.Mef.V.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 78 | 37 | 5,899 | 782 | -113.85702 | 36.1 | 298.15 | 0.557 | 13.978 | -4.168 |
MeT.P.P.P | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 59 | 29 | 89 | 15 | -90.3438 | 28.29 | 298.15 | 0.343 | 8.024 | -2.392 |
l.T.q.F | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 3,779 | 1,562 | -108.42862 | 13.171 | 298.15 | 0.846 | 12.996 | -3.875 |
F.A.Q.MeW | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 40 | 2,163 | 980 | -117.48728 | 19.184 | 298.15 | 0.659 | 10.868 | -3.24 |
G.Q.C.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 414 | 409 | -89.71085 | 17.58 | 298.15 | 0.89 | 6.436 | -1.919 |
MeL.L.s.s | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 63 | 29 | 1,277 | 472 | -94.2636 | 62.69 | 298.15 | 0.386 | 10.626 | -3.168 |
A.Mev.A.Men | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 56 | 27 | 1,580 | 23 | -86.30409 | 48.215 | 298.15 | 0.245 | 13.308 | -3.968 |
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