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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
A.L.Men.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 65 | 30 | 4,146 | 1,037 | -95.80063 | 22.495 | 298.15 | 0.73 | 14.275 | -4.256 |
L.A.Q.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 65 | 30 | 3,411 | 1,171 | -95.80675 | 24.632 | 298.15 | 0.597 | 12.745 | -3.8 |
F.Mey.MeN.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 75 | 40 | 2,453 | 702 | -119.14443 | 17.708 | 298.15 | 0.612 | 12.243 | -3.65 |
A.C.c.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 967 | 676 | -83.29532 | 14.375 | 298.15 | 1.128 | 9.818 | -2.927 |
W.W.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 42 | 803 | 801 | -122.95881 | 15.322 | 298.15 | 1.439 | 8.548 | -2.549 |
MeT.A.V.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 34 | 1,774 | 447 | -103.33892 | 22.589 | 298.15 | 0.258 | 12.498 | -3.726 |
P.I.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 187 | 42 | -88.46109 | 32.249 | 298.15 | 0.634 | 8.738 | -2.605 |
T.q.I.C | 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)NC1=O | 4 | 61 | 30 | 2,837 | 1,346 | -96.78156 | 16.661 | 298.15 | 0.685 | 11.48 | -3.423 |
G.T.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 50 | 24 | 1,452 | 170 | -77.53988 | 26.032 | 298.15 | 0.482 | 11.85 | -3.533 |
MeQ.T.Y.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 42 | 3,976 | 1,259 | -128.29748 | 11.036 | 298.15 | 0.609 | 13.974 | -4.166 |
C.N.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 542 | 320 | -80.94177 | 21.541 | 298.15 | 0.841 | 8.052 | -2.401 |
p.w.MeV.G | CC(C)[C@H]1C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 64 | 33 | 827 | 260 | -98.25891 | 18.578 | 298.15 | 0.454 | 11.175 | -3.332 |
l.G.P.MeA | CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 53 | 25 | 1,157 | 99 | -78.79354 | 34.285 | 298.15 | 0.769 | 12.303 | -3.668 |
Met.MeV.MeF.W | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 83 | 42 | 4,403 | 563 | -124.55346 | 33.533 | 298.15 | 0.429 | 14.739 | -4.394 |
q.Mev.Y.Mev | CC(C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 37 | 4,017 | 1,160 | -114.7659 | 29.768 | 298.15 | 0.589 | 12.923 | -3.853 |
S.c.MeG.MeG | CN1CC(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N(C)CC1=O | 4 | 42 | 22 | 456 | 75 | -71.28393 | 25.592 | 298.15 | 0.875 | 10.005 | -2.983 |
MeY.V.t.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 68 | 35 | 2,169 | 379 | -109.33786 | 44.341 | 298.15 | 0.527 | 11.545 | -3.442 |
Q.N.A.P | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 29 | 211 | 103 | -91.79251 | 34.99 | 298.15 | 0.627 | 6.371 | -1.899 |
F.P.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 484 | 245 | -115.98606 | 30.127 | 298.15 | 0.628 | 7.242 | -2.159 |
S.I.W.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 32 | 952 | 484 | -96.99917 | 19.348 | 298.15 | 0.746 | 10.128 | -3.02 |
q.MeN.V.F | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,589 | 418 | -110.85224 | 36.778 | 298.15 | 0.471 | 11.035 | -3.29 |
V.C.MeG.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 1,239 | 281 | -76.79942 | 24.848 | 298.15 | 0.556 | 11.102 | -3.31 |
Y.q.N.C | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 35 | 258 | 191 | -108.68043 | 24.328 | 298.15 | 0.672 | 6.438 | -1.92 |
I.MeA.P.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C1=O | 4 | 66 | 31 | 3,989 | 457 | -97.95568 | 30.994 | 298.15 | 0.673 | 13.488 | -4.021 |
Q.I.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 2,029 | 617 | -102.29787 | 59.069 | 298.15 | 0.563 | 10.208 | -3.044 |
MeL.I.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 33 | 9,788 | 2,689 | -105.14048 | 28.707 | 298.15 | 0.623 | 15.347 | -4.576 |
q.MeW.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 87 | 46 | 3,071 | 2,015 | -134.728 | 11.948 | 298.15 | 0.615 | 12.508 | -3.729 |
N.Mew.A.Y | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 2,172 | 1,052 | -118.39777 | 14.415 | 298.15 | 0.621 | 10.501 | -3.131 |
W.MeW.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 94 | 51 | 4,434 | 1,751 | -144.53016 | 11.804 | 298.15 | 0.785 | 14.047 | -4.188 |
F.L.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 75 | 36 | 3,966 | 1,366 | -110.68779 | 14.391 | 298.15 | 0.502 | 14.106 | -4.206 |
A.P.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 689 | 102 | -88.46654 | 78.853 | 298.15 | 0.279 | 7.798 | -2.325 |
Y.G.Q.F | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 1,052 | 639 | -107.4882 | 19.726 | 298.15 | 1.227 | 10.09 | -3.008 |
Q.G.l.w | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 1,525 | 1,052 | -105.76651 | 41.653 | 298.15 | 1.094 | 9.769 | -2.913 |
P.P.MeV.Q | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 64 | 31 | 1,138 | 123 | -96.94911 | 14.619 | 298.15 | 0.816 | 12.064 | -3.597 |
MeY.MeG.MeA.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 64 | 32 | 2,273 | 105 | -99.66604 | 54.484 | 298.15 | 0.321 | 13.645 | -4.068 |
F.y.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 39 | 3,103 | 1,431 | -116.98889 | 4.187 | 298.15 | 0.876 | 13.814 | -4.119 |
V.N.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 27 | 1,596 | 124 | -86.30501 | 71.768 | 298.15 | 0.436 | 11.247 | -3.353 |
N.W.N.MeV | CC(C)[C@H]1C(=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 | 4 | 71 | 38 | 1,526 | 668 | -115.42761 | 26.032 | 298.15 | 0.694 | 10.951 | -3.265 |
F.F.MeA.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 33 | 1,015 | 156 | -96.91584 | 30.113 | 298.15 | 0.224 | 12.111 | -3.611 |
Y.C.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 2,887 | 1,637 | -98.92796 | 2.207 | 298.15 | 0.913 | 13.831 | -4.124 |
V.MeC.f.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 64 | 33 | 1,958 | 464 | -101.27062 | 50.864 | 298.15 | 0.671 | 10.813 | -3.224 |
P.T.Y.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 40 | 1,356 | 765 | -118.13014 | 34.282 | 298.15 | 0.984 | 8.984 | -2.678 |
MeT.W.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 78 | 41 | 3,008 | 1,266 | -122.30316 | 47.037 | 298.15 | 0.528 | 12.501 | -3.727 |
T.T.F.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 1,265 | 455 | -102.98848 | 23.555 | 298.15 | 0.652 | 10.566 | -3.15 |
n.n.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 1,972 | 1,644 | -115.09119 | 5.577 | 298.15 | 1.031 | 10.567 | -3.151 |
Mey.T.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 67 | 33 | 3,465 | 435 | -102.83997 | 24.979 | 298.15 | 0.539 | 14.273 | -4.256 |
MeV.N.a.MeA | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 56 | 27 | 1,639 | 50 | -86.30159 | 54.67 | 298.15 | 0.377 | 12.966 | -3.866 |
V.L.y.Mec | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 4,706 | 1,417 | -105.18495 | 10.569 | 298.15 | 0.769 | 14.1 | -4.204 |
T.F.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 31 | 846 | 180 | -95.75777 | 43.372 | 298.15 | 0.639 | 9.542 | -2.845 |
w.V.V.Q | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 37 | 1,352 | 641 | -112.10542 | 28.326 | 298.15 | 0.356 | 10.759 | -3.208 |
W.P.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 37 | 264 | 260 | -110.09076 | 39.162 | 298.15 | 1.03 | 5.315 | -1.585 |
A.T.MeG.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 25 | 494 | 54 | -80.87169 | 71.604 | 298.15 | 0.414 | 8.273 | -2.467 |
Q.V.F.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 763 | 296 | -102.08874 | 46.813 | 298.15 | 0.636 | 9.018 | -2.689 |
f.Y.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 79 | 44 | 2,215 | 1,165 | -127.69205 | 8.763 | 298.15 | 0.959 | 12.623 | -3.764 |
w.A.V.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 33 | 1,226 | 286 | -100.17523 | 30.581 | 298.15 | 0.599 | 11.827 | -3.526 |
G.Mes.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 4 | 45 | 23 | 509 | 102 | -73.35577 | 35.736 | 298.15 | 0.864 | 9.303 | -2.774 |
F.T.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 70 | 34 | 2,873 | 729 | -105.99336 | 20.195 | 298.15 | 0.658 | 12.704 | -3.788 |
G.G.C.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CN1 | 4 | 46 | 26 | 246 | 178 | -79.84529 | 9.96 | 298.15 | 0.693 | 8.285 | -2.47 |
MeT.c.W.C | C[C@@H](O)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 63 | 34 | 3,210 | 1,844 | -103.49602 | 27.408 | 298.15 | 1.109 | 10.417 | -3.106 |
MeT.C.P.Meq | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 62 | 31 | 1,604 | 386 | -98.94089 | 22.742 | 298.15 | 0.683 | 10.86 | -3.238 |
q.L.S.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,244 | 1,146 | -109.33424 | 24.073 | 298.15 | 0.847 | 11.044 | -3.293 |
q.G.S.MeY | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 59 | 32 | 479 | 209 | -99.83084 | 51.197 | 298.15 | 0.506 | 6.582 | -1.962 |
N.Q.V.MeS | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 61 | 31 | 1,667 | 653 | -100.02679 | 33.935 | 298.15 | 0.699 | 9.869 | -2.942 |
p.p.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 61 | 29 | 1,176 | 246 | -91.35188 | 31.755 | 298.15 | 0.665 | 11.051 | -3.295 |
W.F.MeY.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 89 | 50 | 3,355 | 1,702 | -142.58827 | 5.441 | 298.15 | 0.992 | 14.042 | -4.187 |
C.Mei.S.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 68 | 35 | 3,125 | 1,801 | -106.57612 | 10.762 | 298.15 | 0.83 | 13.154 | -3.922 |
Q.y.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 36 | 3,197 | 1,702 | -110.59315 | 11.396 | 298.15 | 0.701 | 11.755 | -3.505 |
MeS.MeS.Mef.Y | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 72 | 38 | 3,150 | 644 | -115.44624 | 33.49 | 298.15 | 0.676 | 12.601 | -3.757 |
w.s.C.s | O=C1N[C@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N[C@H]1CS | 4 | 57 | 32 | 729 | 692 | -97.97551 | 8.209 | 298.15 | 1.108 | 8.68 | -2.588 |
MeV.C.Q.Mey | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 36 | 2,845 | 493 | -111.67886 | 50.064 | 298.15 | 0.691 | 11.458 | -3.416 |
A.Y.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,317 | 407 | -108.23936 | 33.722 | 298.15 | 0.431 | 11.881 | -3.542 |
Q.Y.f.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,621 | 1,068 | -115.98126 | 9.104 | 298.15 | 1.281 | 11.237 | -3.35 |
Mev.MeV.G.MeG | CC(C)[C@H]1C(=O)NCC(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 55 | 25 | 1,038 | 10 | -79.80488 | 99.446 | 298.15 | 0.018 | 12.086 | -3.604 |
I.F.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 75 | 36 | 3,037 | 1,157 | -110.68952 | 42.321 | 298.15 | 0.483 | 11.794 | -3.516 |
p.Q.Mei.V | CC[C@@H](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)N1C | 4 | 69 | 32 | 2,196 | 275 | -101.13415 | 84.856 | 298.15 | 0.22 | 10.783 | -3.215 |
A.G.F.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 54 | 28 | 484 | 54 | -86.09487 | 62.323 | 298.15 | 0.253 | 9.634 | -2.873 |
Mev.MeS.MeT.Q | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 67 | 32 | 3,578 | 528 | -103.92622 | 47.746 | 298.15 | 0.487 | 12.786 | -3.812 |
Mel.A.W.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 37 | 5,905 | 1,147 | -111.93613 | 23.847 | 298.15 | 0.713 | 14.69 | -4.38 |
w.Q.Y.C | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 41 | 1,326 | 1,211 | -121.64534 | 3.591 | 298.15 | 1.292 | 10.941 | -3.262 |
G.G.y.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 4 | 49 | 27 | 281 | 125 | -83.83623 | 34.287 | 298.15 | 0.614 | 7.705 | -2.297 |
I.I.Mev.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 4,743 | 961 | -95.71818 | 14.542 | 298.15 | 0.526 | 13.873 | -4.136 |
A.G.Q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 45 | 24 | 231 | 108 | -77.69924 | 56.061 | 298.15 | 0.574 | 5.255 | -1.567 |
V.N.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 66 | 31 | 2,826 | 615 | -99.86721 | 39.349 | 298.15 | 0.389 | 12.401 | -3.697 |
L.V.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](C(C)C)NC1=O | 4 | 73 | 37 | 2,759 | 1,488 | -112.09938 | 24.746 | 298.15 | 0.588 | 12.392 | -3.695 |
MeV.V.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 76 | 32 | 5,254 | 169 | -101.97654 | 52.844 | 298.15 | 0.323 | 14.502 | -4.324 |
V.G.N.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 64 | 34 | 1,530 | 548 | -102.59866 | 18.24 | 298.15 | 0.445 | 11.09 | -3.306 |
MeC.N.Meq.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 34 | 3,987 | 877 | -108.70276 | 23.251 | 298.15 | 0.431 | 13.629 | -4.063 |
p.Y.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 1,595 | 493 | -103.08716 | 13.588 | 298.15 | 0.679 | 11.707 | -3.49 |
MeW.G.MeS.A | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 58 | 31 | 1,469 | 418 | -93.82677 | 20.623 | 298.15 | 0.592 | 11.586 | -3.455 |
G.V.P.Met | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 730 | 37 | -82.86689 | 33.314 | 298.15 | 0.483 | 11.726 | -3.496 |
A.n.Y.n | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 1,002 | 410 | -102.2662 | 17.674 | 298.15 | 0.698 | 9.343 | -2.786 |
W.Meq.c.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]1CCC(N)=O | 4 | 72 | 39 | 733 | 475 | -118.67377 | 29.975 | 298.15 | 0.864 | 7.47 | -2.227 |
G.w.N.Mes | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1CO | 4 | 59 | 33 | 713 | 468 | -100.32559 | 17.723 | 298.15 | 0.729 | 8.063 | -2.404 |
I.F.A.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 1,686 | 605 | -110.99253 | 25.828 | 298.15 | 0.725 | 12.676 | -3.779 |
C.V.Y.Mec | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 2,842 | 1,253 | -98.92822 | 5.521 | 298.15 | 0.678 | 13.875 | -4.137 |
S.G.T.MeV | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 51 | 25 | 798 | 60 | -81.60273 | 77.511 | 298.15 | 0.318 | 9.637 | -2.873 |
C.C.Men.Mew | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 4 | 66 | 36 | 2,192 | 997 | -109.08904 | 13.635 | 298.15 | 0.914 | 11.384 | -3.394 |
a.V.c.Y | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 4 | 58 | 30 | 1,549 | 308 | -92.52547 | 12.068 | 298.15 | 0.626 | 12.606 | -3.759 |
C.Q.G.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 55 | 30 | 585 | 442 | -91.76804 | 14.069 | 298.15 | 0.907 | 8.309 | -2.477 |
C.T.A.MeG | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 4 | 45 | 23 | 899 | 146 | -74.451 | 22.621 | 298.15 | 0.383 | 10.71 | -3.193 |
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