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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeT.Met.Q.MeA | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 31 | 3,031 | 341 | -100.76335 | 30.755 | 298.15 | 0.654 | 13.182 | -3.93 |
F.G.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 32 | 462 | 359 | -98.18318 | 15.796 | 298.15 | 0.801 | 7.73 | -2.305 |
F.A.P.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 29 | 404 | 129 | -88.25044 | 25.124 | 298.15 | 0.605 | 8.331 | -2.484 |
G.A.Q.MeF | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 30 | 269 | 54 | -91.68949 | 73.608 | 298.15 | 0.303 | 7.252 | -2.162 |
W.S.MeQ.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 1,625 | 688 | -116.15892 | 33.155 | 298.15 | 0.562 | 10.752 | -3.206 |
i.A.S.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 723 | 62 | -77.54097 | 45.647 | 298.15 | 0.372 | 10.899 | -3.25 |
L.G.F.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 70 | 37 | 1,760 | 843 | -107.8249 | 10.211 | 298.15 | 0.731 | 12.49 | -3.724 |
P.Mew.Y.Y | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 83 | 46 | 3,439 | 1,707 | -133.02795 | 16.674 | 298.15 | 1.042 | 11.182 | -3.334 |
T.W.F.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 46 | 1,260 | 824 | -131.357 | 11.182 | 298.15 | 0.888 | 10.889 | -3.246 |
N.c.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 346 | 199 | -106.75006 | 51.82 | 298.15 | 0.624 | 5.578 | -1.663 |
T.T.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 1,408 | 404 | -97.40546 | 20.807 | 298.15 | 0.447 | 11.158 | -3.327 |
A.MeY.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 70 | 35 | 2,134 | 405 | -108.43701 | 42.104 | 298.15 | 0.397 | 10.375 | -3.093 |
P.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 1,922 | 219 | -85.1328 | 44.767 | 298.15 | 0.456 | 12.506 | -3.729 |
Mec.l.c.P | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 4 | 58 | 28 | 3,485 | 1,430 | -88.45066 | 3.606 | 298.15 | 0.863 | 14.069 | -4.195 |
L.V.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 70 | 30 | 3,807 | 317 | -95.64486 | 21.687 | 298.15 | 0.554 | 13.636 | -4.066 |
MeA.G.Y.MeG | C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N1C | 4 | 51 | 27 | 680 | 122 | -82.93333 | 17.102 | 298.15 | 0.279 | 11.326 | -3.377 |
P.Y.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 1,606 | 570 | -107.42728 | 33.759 | 298.15 | 0.776 | 9.997 | -2.981 |
I.Mev.S.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 73 | 36 | 4,900 | 1,727 | -109.66556 | 9.604 | 298.15 | 0.524 | 13.781 | -4.109 |
A.A.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 30 | 1,615 | 326 | -92.441 | 11.3 | 298.15 | 0.52 | 12.886 | -3.842 |
G.MeA.L.MeT | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 56 | 26 | 2,386 | 216 | -83.8687 | 41.647 | 298.15 | 0.388 | 13.172 | -3.927 |
Mei.Mew.Mew.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 87 | 45 | 5,464 | 1,961 | -132.28968 | 10.868 | 298.15 | 0.707 | 14.698 | -4.382 |
G.MeA.MeA.MeT | C[C@@H](O)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 50 | 24 | 1,088 | 22 | -77.53146 | 41.385 | 298.15 | 0.198 | 13.122 | -3.912 |
W.C.MeF.MeF | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 81 | 44 | 2,830 | 1,172 | -125.95462 | 7.641 | 298.15 | 0.63 | 13.061 | -3.894 |
Q.I.q.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 1,810 | 1,182 | -111.95925 | 11.759 | 298.15 | 0.679 | 10.892 | -3.247 |
MeW.MeT.P.MeW | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 85 | 45 | 3,585 | 761 | -131.2895 | 28.062 | 298.15 | 0.91 | 13.565 | -4.044 |
G.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 67 | 35 | 1,601 | 576 | -104.15868 | 12.98 | 298.15 | 0.55 | 12.126 | -3.615 |
Mec.F.Y.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 75 | 41 | 3,674 | 1,586 | -119.12475 | 5.682 | 298.15 | 0.901 | 14.223 | -4.24 |
P.Q.Q.y | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 1,161 | 923 | -113.92404 | 9.906 | 298.15 | 0.86 | 8.854 | -2.64 |
MeV.G.T.Mes | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 54 | 26 | 1,702 | 238 | -84.76359 | 48.759 | 298.15 | 0.41 | 12.027 | -3.586 |
Y.n.t.l | CC(C)C[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 2,156 | 713 | -109.33684 | 14.917 | 298.15 | 0.535 | 12.527 | -3.735 |
p.c.V.C | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 52 | 26 | 1,786 | 817 | -82.12319 | 25.782 | 298.15 | 1.118 | 10.562 | -3.149 |
q.l.Mef.MeV | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 78 | 37 | 4,279 | 705 | -113.85771 | 41.045 | 298.15 | 0.496 | 13.557 | -4.042 |
W.F.a.P | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 37 | 626 | 331 | -106.81953 | 18.088 | 298.15 | 0.815 | 9.687 | -2.888 |
A.Y.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 905 | 170 | -89.27487 | 26.629 | 298.15 | 0.183 | 11.616 | -3.463 |
Q.T.Y.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 40 | 1,779 | 960 | -121.96741 | 7.854 | 298.15 | 0.69 | 10.925 | -3.257 |
G.i.L.F | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 31 | 1,879 | 350 | -94.69439 | 18.271 | 298.15 | 0.49 | 13.211 | -3.939 |
Q.L.N.V | CC(C)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 | 2,591 | 1,025 | -102.29829 | 46.573 | 298.15 | 0.638 | 11.079 | -3.303 |
S.C.W.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 68 | 35 | 2,747 | 1,244 | -106.5768 | 19.67 | 298.15 | 0.902 | 12.801 | -3.817 |
Met.q.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 77 | 39 | 3,943 | 1,827 | -119.332 | 10.65 | 298.15 | 0.695 | 13.321 | -3.972 |
W.G.V.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 37 | 947 | 396 | -108.73771 | 11.428 | 298.15 | 0.651 | 10.852 | -3.235 |
w.G.F.p | O=C1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1 | 4 | 65 | 36 | 492 | 377 | -103.6474 | 6.155 | 298.15 | 0.583 | 8.867 | -2.644 |
W.N.Mei.L | 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@@H](CC(N)=O)C(=O)N1C | 4 | 79 | 39 | 2,958 | 1,253 | -118.43373 | 27.493 | 298.15 | 0.283 | 12.006 | -3.579 |
s.W.MeF.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 75 | 41 | 2,189 | 1,332 | -121.55161 | 10.517 | 298.15 | 0.802 | 10.723 | -3.197 |
l.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)C1=O | 4 | 72 | 35 | 3,573 | 605 | -107.52572 | 9.337 | 298.15 | 0.55 | 14.439 | -4.305 |
S.W.T.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 72 | 39 | 1,272 | 504 | -115.95525 | 38.953 | 298.15 | 0.756 | 10.032 | -2.991 |
Q.W.N.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 260 | 258 | -114.42695 | 42.551 | 298.15 | 1.113 | 5.426 | -1.618 |
I.C.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 2,462 | 589 | -83.05086 | 9.003 | 298.15 | 0.634 | 13.593 | -4.053 |
W.V.T.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 39 | 1,684 | 600 | -115.06021 | 20.999 | 298.15 | 0.496 | 12.365 | -3.687 |
A.W.Mev.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 64 | 33 | 2,066 | 590 | -100.16661 | 21.065 | 298.15 | 0.583 | 12.607 | -3.759 |
T.Met.Y.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 66 | 35 | 1,039 | 474 | -110.23247 | 41.157 | 298.15 | 0.459 | 9.918 | -2.957 |
L.A.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 66 | 33 | 3,395 | 1,050 | -101.19053 | 14.548 | 298.15 | 0.908 | 13.098 | -3.905 |
f.l.Mef.S | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 37 | 2,212 | 453 | -110.47783 | 34.036 | 298.15 | 0.728 | 12.296 | -3.666 |
T.G.S.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 49 | 26 | 456 | 242 | -84.9302 | 33.54 | 298.15 | 0.834 | 7.147 | -2.131 |
W.Y.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 40 | 1,399 | 1,272 | -118.47496 | 4.627 | 298.15 | 1.29 | 10.431 | -3.11 |
S.N.a.Y | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 742 | 412 | -96.66454 | 11.895 | 298.15 | 0.697 | 9.322 | -2.779 |
Mei.c.l.F | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 72 | 34 | 5,124 | 1,218 | -104.27081 | 10.502 | 298.15 | 0.65 | 15.194 | -4.53 |
A.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)NC1=O | 4 | 64 | 33 | 1,291 | 605 | -100.16704 | 23.058 | 298.15 | 0.657 | 10.96 | -3.268 |
MeS.Mew.Q.N | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 72 | 39 | 1,468 | 665 | -119.49109 | 18.125 | 298.15 | 0.835 | 10.555 | -3.147 |
L.L.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 7,612 | 1,817 | -95.71977 | 4.004 | 298.15 | 0.988 | 15.75 | -4.696 |
Mel.A.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 33 | 4,613 | 971 | -101.02924 | 13.058 | 298.15 | 0.687 | 14.946 | -4.456 |
MeQ.w.N.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 4 | 75 | 41 | 791 | 530 | -125.09259 | 20.419 | 298.15 | 0.81 | 8.053 | -2.401 |
Meq.Mev.l.A | CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 68 | 31 | 4,262 | 346 | -98.9692 | 52.324 | 298.15 | 0.571 | 13.228 | -3.944 |
Y.MeL.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 76 | 37 | 5,788 | 2,478 | -114.76451 | 13.383 | 298.15 | 0.681 | 14.544 | -4.336 |
MeC.W.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C1=O | 4 | 81 | 43 | 4,830 | 3,015 | -125.14506 | 9.315 | 298.15 | 0.933 | 13.58 | -4.049 |
c.I.N.c | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,347 | 687 | -89.62582 | 20.284 | 298.15 | 0.76 | 10.274 | -3.063 |
P.P.V.MeV | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 63 | 29 | 1,438 | 56 | -90.45422 | 34.3 | 298.15 | 0.348 | 12.401 | -3.697 |
N.f.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 38 | 2,114 | 984 | -112.91039 | 19.437 | 298.15 | 0.544 | 12.134 | -3.618 |
MeA.MeA.S.F | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 57 | 29 | 1,026 | 64 | -89.25697 | 54.562 | 298.15 | 0.343 | 11.911 | -3.551 |
V.N.C.w | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 35 | 1,642 | 974 | -105.84686 | 15.506 | 298.15 | 0.903 | 10.593 | -3.158 |
Q.Q.Men.MeV | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 70 | 35 | 1,864 | 700 | -111.95561 | 35.237 | 298.15 | 0.579 | 11.184 | -3.334 |
c.i.Mey.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 65 | 33 | 3,366 | 1,527 | -102.90908 | 10.038 | 298.15 | 0.754 | 12.831 | -3.826 |
Y.MeT.MeT.N | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 69 | 36 | 1,385 | 330 | -113.39789 | 77.039 | 298.15 | 0.418 | 9.649 | -2.877 |
F.G.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 30 | 753 | 200 | -91.68879 | 30.36 | 298.15 | 0.629 | 9.98 | -2.975 |
T.Q.P.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 30 | 2,097 | 706 | -95.77867 | 12.473 | 298.15 | 0.87 | 11.417 | -3.404 |
N.G.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 28 | 403 | 150 | -85.35374 | 20.811 | 298.15 | 0.689 | 8.987 | -2.68 |
S.N.G.P | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 46 | 25 | 143 | 141 | -79.85393 | 44.525 | 298.15 | 0.815 | 4.338 | -1.293 |
C.MeW.q.MeG | CN1CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C1=O | 4 | 65 | 35 | 2,880 | 1,166 | -105.84873 | 12.215 | 298.15 | 1.033 | 12.003 | -3.579 |
Y.P.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,987 | 839 | -107.42968 | 16.7 | 298.15 | 0.71 | 11.313 | -3.373 |
G.i.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)NC1=O | 4 | 64 | 28 | 2,148 | 270 | -89.30611 | 46.627 | 298.15 | 0.47 | 12.725 | -3.794 |
G.P.F.C | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 52 | 28 | 258 | 166 | -84.26243 | 11.02 | 298.15 | 0.575 | 7.686 | -2.292 |
n.Meq.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 1,470 | 589 | -111.96138 | 43.845 | 298.15 | 0.537 | 9.982 | -2.976 |
G.Mec.F.C | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CS | 4 | 52 | 28 | 1,237 | 561 | -85.34865 | 22.386 | 298.15 | 0.943 | 9.694 | -2.89 |
MeL.Y.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 86 | 43 | 6,738 | 3,212 | -127.73479 | 10.581 | 298.15 | 0.712 | 14.769 | -4.403 |
Y.P.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 38 | 1,041 | 475 | -114.4627 | 17.487 | 298.15 | 0.766 | 9.892 | -2.949 |
P.A.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](C)C(=O)N1C | 4 | 62 | 28 | 2,289 | 124 | -88.2945 | 37.91 | 298.15 | 0.621 | 13.746 | -4.098 |
MeG.N.n.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 4 | 52 | 28 | 1,038 | 361 | -90.52948 | 21.469 | 298.15 | 0.819 | 10.167 | -3.031 |
P.Mei.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 69 | 31 | 3,514 | 303 | -97.87384 | 16.061 | 298.15 | 0.654 | 14.452 | -4.309 |
Mey.P.MeF.MeF | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 84 | 44 | 3,223 | 378 | -127.53057 | 27.523 | 298.15 | 0.732 | 13.078 | -3.899 |
F.T.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 61 | 33 | 689 | 228 | -97.81395 | 16.848 | 298.15 | 0.493 | 10.127 | -3.019 |
P.T.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 687 | 199 | -87.82605 | 29.202 | 298.15 | 0.8 | 9.49 | -2.829 |
A.I.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 2,537 | 933 | -102.09815 | 14.111 | 298.15 | 0.679 | 12.634 | -3.767 |
s.T.MeL.L | 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](CO)NC1=O | 4 | 66 | 30 | 4,395 | 975 | -97.43839 | 18.532 | 298.15 | 0.63 | 14.084 | -4.199 |
W.Mel.T.N | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 38 | 4,298 | 2,230 | -116.16372 | 22.676 | 298.15 | 0.789 | 12.865 | -3.836 |
F.W.MeS.MeC | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CO | 4 | 72 | 39 | 2,264 | 755 | -115.13458 | 27.773 | 298.15 | 0.718 | 10.193 | -3.039 |
V.F.MeN.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,765 | 331 | -105.25754 | 70.908 | 298.15 | 0.359 | 11.148 | -3.324 |
Meq.P.S.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 72 | 38 | 1,579 | 736 | -115.15215 | 20.135 | 298.15 | 0.675 | 9.811 | -2.925 |
A.P.C.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 374 | 153 | -82.20668 | 34.286 | 298.15 | 0.769 | 6.886 | -2.053 |
G.T.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 733 | 198 | -90.16023 | 42.034 | 298.15 | 0.619 | 9.537 | -2.843 |
Q.G.MeS.MeN | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CO | 4 | 55 | 29 | 572 | 137 | -93.69483 | 51.237 | 298.15 | 0.864 | 8.589 | -2.561 |
I.L.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 32 | 5,355 | 990 | -102.13441 | 26.492 | 298.15 | 0.766 | 14.702 | -4.383 |
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