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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.T.Meq.Mey | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 65 | 34 | 1,409 | 213 | -106.16834 | 50.023 | 298.15 | 0.43 | 10.193 | -3.039 |
S.Q.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 66 | 31 | 809 | 77 | -99.86859 | 74.055 | 298.15 | 0.293 | 10.897 | -3.249 |
W.MeV.L.N | 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](CC(N)=O)NC1=O | 4 | 76 | 38 | 3,524 | 1,358 | -115.26454 | 19.095 | 298.15 | 0.703 | 13.778 | -4.108 |
MeA.F.Y.P | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 68 | 36 | 788 | 129 | -106.32068 | 15.809 | 298.15 | 0.587 | 11.943 | -3.561 |
C.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](CS)NC1=O | 4 | 70 | 39 | 1,429 | 828 | -116.04785 | 2.367 | 298.15 | 0.763 | 12.178 | -3.631 |
G.P.L.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 885 | 237 | -90.51839 | 12.957 | 298.15 | 0.533 | 11.085 | -3.305 |
W.Y.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 47 | 1,132 | 716 | -135.43646 | 44.435 | 298.15 | 1.124 | 8.937 | -2.665 |
I.Mey.Y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 75 | 39 | 2,718 | 898 | -118.63528 | 20.933 | 298.15 | 0.573 | 11.845 | -3.532 |
n.V.n.C | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 1,302 | 699 | -92.881 | 19.027 | 298.15 | 0.757 | 9.965 | -2.971 |
F.C.Y.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 63 | 35 | 979 | 630 | -105.13382 | 14.758 | 298.15 | 0.996 | 9.887 | -2.948 |
V.P.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 3,392 | 995 | -104.09833 | 22.563 | 298.15 | 0.912 | 12.947 | -3.86 |
C.p.S.MeY | CN1C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 60 | 32 | 1,362 | 632 | -98.73821 | 6.774 | 298.15 | 0.78 | 11.498 | -3.428 |
Mev.S.G.N | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 51 | 26 | 742 | 127 | -84.03046 | 38.338 | 298.15 | 0.296 | 9.371 | -2.794 |
L.S.I.Meq | 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)N(C)C1=O | 4 | 69 | 32 | 3,793 | 1,712 | -103.03101 | 43.276 | 298.15 | 0.401 | 12.133 | -3.618 |
Q.L.C.N | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,043 | 471 | -99.21202 | 22.888 | 298.15 | 0.727 | 9.732 | -2.901 |
I.MeW.C.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 37 | 5,016 | 1,120 | -112.01507 | 23.605 | 298.15 | 0.597 | 14.58 | -4.347 |
L.P.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 1,654 | 199 | -85.13205 | 48.415 | 298.15 | 0.77 | 11.626 | -3.466 |
Q.F.MeQ.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 4 | 68 | 36 | 1,561 | 925 | -110.9295 | 30.261 | 298.15 | 1.118 | 9.679 | -2.886 |
A.Mec.Mec.Meq | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 58 | 29 | 1,725 | 227 | -92.7911 | 64.199 | 298.15 | 0.506 | 10.573 | -3.152 |
L.L.Mec.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 30 | 3,163 | 780 | -96.61768 | 24.214 | 298.15 | 0.565 | 14.297 | -4.263 |
I.S.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 23 | 478 | 67 | -74.36949 | 45.937 | 298.15 | 0.337 | 9.225 | -2.75 |
Y.C.Mes.t | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 1,790 | 863 | -100.64252 | 7.792 | 298.15 | 0.609 | 12.208 | -3.64 |
C.W.N.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 71 | 37 | 2,155 | 672 | -112.17964 | 40.333 | 298.15 | 0.923 | 10.739 | -3.202 |
I.G.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 63 | 32 | 1,696 | 699 | -98.02187 | 26.592 | 298.15 | 0.891 | 11.245 | -3.353 |
Mew.F.W.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 92 | 52 | 3,641 | 2,210 | -146.25498 | 7.966 | 298.15 | 1.26 | 12.805 | -3.818 |
C.Y.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 30 | 588 | 423 | -92.67737 | 28.279 | 298.15 | 1.018 | 7.297 | -2.176 |
q.W.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 39 | 1,483 | 1,477 | -117.58787 | 7.635 | 298.15 | 1.373 | 9.714 | -2.896 |
MeG.F.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 4 | 60 | 30 | 2,235 | 465 | -91.60548 | 28.196 | 298.15 | 0.617 | 12.093 | -3.606 |
P.C.Mey.A | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 1,840 | 554 | -94.67273 | 3.569 | 298.15 | 0.556 | 13.418 | -4.001 |
i.N.C.Mew | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 2,668 | 1,002 | -112.17476 | 32.829 | 298.15 | 0.728 | 11.196 | -3.338 |
I.MeI.MeQ.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 81 | 37 | 5,171 | 800 | -118.12324 | 45.064 | 298.15 | 0.401 | 12.28 | -3.661 |
G.Y.p.Q | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 59 | 32 | 721 | 507 | -97.9261 | 9.748 | 298.15 | 1.168 | 9.917 | -2.957 |
L.Q.V.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 34 | 3,682 | 1,627 | -108.63145 | 57.344 | 298.15 | 0.321 | 12.302 | -3.668 |
I.F.s.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 640 | 211 | -89.25623 | 39.209 | 298.15 | 0.601 | 9.614 | -2.866 |
Met.S.F.MeV | CC(C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 33 | 2,388 | 294 | -102.82203 | 17.226 | 298.15 | 0.405 | 12.787 | -3.813 |
N.i.c.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 4 | 68 | 36 | 1,225 | 788 | -109.01337 | 23.043 | 298.15 | 0.696 | 9.614 | -2.866 |
L.N.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 2,337 | 1,362 | -105.34521 | 9.078 | 298.15 | 0.755 | 11.659 | -3.476 |
F.MeC.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 62 | 32 | 3,495 | 957 | -98.91855 | 14.548 | 298.15 | 0.834 | 13.444 | -4.008 |
P.V.G.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 4 | 47 | 23 | 234 | 19 | -72.46374 | 75.57 | 298.15 | 0.325 | 8.19 | -2.442 |
A.I.L.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 29 | 2,858 | 307 | -93.37395 | 48.703 | 298.15 | 0.423 | 13.369 | -3.986 |
N.C.S.a | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 46 | 25 | 398 | 193 | -80.94588 | 52.67 | 298.15 | 0.922 | 6.545 | -1.951 |
a.C.G.Q | C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 45 | 24 | 499 | 248 | -76.88287 | 12.374 | 298.15 | 0.73 | 8.781 | -2.618 |
f.F.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 36 | 943 | 554 | -107.47281 | 12.11 | 298.15 | 0.857 | 9.821 | -2.928 |
L.F.Q.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 1,239 | 345 | -107.60607 | 28.379 | 298.15 | 0.261 | 10.798 | -3.219 |
Mei.y.q.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 82 | 39 | 5,136 | 1,480 | -121.09283 | 24.253 | 298.15 | 0.597 | 13.877 | -4.137 |
T.G.Y.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 56 | 30 | 1,351 | 424 | -93.41546 | 15.615 | 298.15 | 0.776 | 11.227 | -3.347 |
Q.MeT.L.W | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 39 | 2,494 | 1,153 | -119.33469 | 25.795 | 298.15 | 0.64 | 11.952 | -3.563 |
S.S.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 35 | 623 | 623 | -107.55763 | 12.282 | 298.15 | 0.965 | 7.401 | -2.207 |
G.V.A.s | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 44 | 22 | 433 | 43 | -71.20421 | 86.778 | 298.15 | 0.246 | 7.653 | -2.282 |
S.C.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 1,335 | 731 | -90.43999 | 13.295 | 298.15 | 0.724 | 10.567 | -3.15 |
W.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 2,625 | 1,056 | -107.76157 | 26.864 | 298.15 | 0.583 | 12.409 | -3.7 |
F.Mel.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 77 | 35 | 5,839 | 1,376 | -107.36396 | 20.176 | 298.15 | 0.587 | 15.15 | -4.517 |
Q.MeC.Q.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 59 | 31 | 239 | 107 | -99.29502 | 93.387 | 298.15 | 0.22 | 3.054 | -0.911 |
Y.f.f.W | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 85 | 48 | 1,930 | 1,200 | -135.34645 | 19.431 | 298.15 | 1.097 | 11.059 | -3.297 |
Men.V.S.Q | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,662 | 508 | -100.02849 | 38.337 | 298.15 | 0.888 | 10.619 | -3.166 |
p.f.V.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,079 | 215 | -105.41035 | 37.371 | 298.15 | 0.739 | 11.046 | -3.293 |
a.MeC.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC(=O)CNC1=O | 4 | 50 | 24 | 1,300 | 103 | -76.71921 | 32.897 | 298.15 | 0.647 | 12.066 | -3.598 |
F.N.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 1,203 | 285 | -101.19191 | 62.156 | 298.15 | 0.288 | 10.824 | -3.227 |
Mew.P.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 87 | 45 | 5,387 | 1,879 | -130.39054 | 10.692 | 298.15 | 0.918 | 15.204 | -4.533 |
A.p.P.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 52 | 26 | 337 | 70 | -81.03229 | 13.439 | 298.15 | 0.6 | 10.363 | -3.09 |
P.MeT.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 61 | 29 | 2,505 | 407 | -93.26371 | 9.488 | 298.15 | 0.52 | 13.538 | -4.036 |
F.F.MeS.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 4 | 71 | 38 | 1,745 | 961 | -113.80598 | 15.409 | 298.15 | 0.527 | 10.419 | -3.106 |
I.V.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 28 | 1,222 | 154 | -90.20643 | 56.444 | 298.15 | 0.255 | 12.038 | -3.589 |
MeL.L.Q.y | 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](CCC(N)=O)NC1=O | 4 | 79 | 38 | 6,967 | 3,324 | -117.9327 | 11.104 | 298.15 | 0.792 | 14.621 | -4.359 |
T.I.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 1,835 | 449 | -106.00826 | 31.906 | 298.15 | 0.445 | 12.453 | -3.713 |
S.Mei.C.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 54 | 26 | 2,217 | 515 | -83.94564 | 32.429 | 298.15 | 0.523 | 11.914 | -3.552 |
MeF.W.q.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 88 | 49 | 3,537 | 2,460 | -140.11932 | 5.533 | 298.15 | 1.07 | 12.529 | -3.735 |
MeQ.V.G.N | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 57 | 29 | 1,146 | 196 | -92.79722 | 39.788 | 298.15 | 0.572 | 10.295 | -3.069 |
MeA.N.W.N | 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 | 65 | 36 | 557 | 168 | -109.10179 | 77.625 | 298.15 | 0.488 | 6.503 | -1.939 |
C.V.c.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 27 | 2,746 | 925 | -86.30037 | 4.758 | 298.15 | 0.765 | 12.971 | -3.867 |
S.MeV.W.Q | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 71 | 37 | 1,089 | 504 | -112.99757 | 57.163 | 298.15 | 0.489 | 9.298 | -2.772 |
Men.t.Q.P | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 32 | 1,160 | 379 | -102.19535 | 44.764 | 298.15 | 0.85 | 8.81 | -2.627 |
T.s.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 25 | 709 | 163 | -81.6003 | 48.443 | 298.15 | 0.489 | 9.551 | -2.848 |
Mev.MeG.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 65 | 31 | 1,641 | 47 | -94.6993 | 73.713 | 298.15 | 0.192 | 12.859 | -3.834 |
S.MeW.P.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 34 | 628 | 352 | -102.40082 | 22.428 | 298.15 | 0.846 | 7.99 | -2.382 |
y.n.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 32 | 197 | 128 | -99.09558 | 40.022 | 298.15 | 0.405 | 4.552 | -1.357 |
Men.Men.Men.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 70 | 35 | 1,930 | 121 | -111.95855 | 42.565 | 298.15 | 0.467 | 13.255 | -3.952 |
MeC.Mef.A.C | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 2,207 | 320 | -91.68632 | 23.346 | 298.15 | 0.668 | 11.948 | -3.562 |
V.Q.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 35 | 3,557 | 859 | -107.52439 | 37.381 | 298.15 | 0.75 | 12.756 | -3.803 |
V.F.G.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 36 | 667 | 254 | -104.65983 | 24.27 | 298.15 | 0.654 | 10.382 | -3.096 |
Men.Q.A.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 32 | 677 | 212 | -102.46367 | 71.978 | 298.15 | 0.533 | 6.802 | -2.028 |
Mei.a.L.N | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 65 | 30 | 4,614 | 444 | -95.79982 | 22.86 | 298.15 | 0.558 | 14.315 | -4.268 |
i.V.G.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,845 | 309 | -95.60939 | 32.223 | 298.15 | 0.501 | 12.439 | -3.709 |
Mei.N.C.c | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](CS)C(=O)N1C | 4 | 58 | 29 | 3,141 | 1,121 | -92.78905 | 16.285 | 298.15 | 0.697 | 12.488 | -3.723 |
Q.Q.V.Met | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 67 | 33 | 1,448 | 572 | -106.36663 | 48.024 | 298.15 | 0.439 | 10.255 | -3.058 |
C.Q.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 4 | 56 | 29 | 1,829 | 1,034 | -93.69052 | 12.046 | 298.15 | 0.622 | 10.654 | -3.177 |
C.C.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 43 | 23 | 293 | 285 | -72.61997 | 22.872 | 298.15 | 1.361 | 7.491 | -2.234 |
P.Y.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 1,901 | 525 | -104.99497 | 15.784 | 298.15 | 0.675 | 12.928 | -3.854 |
P.P.a.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 21 | 8 | -79.94336 | 63.951 | 298.15 | 0.296 | 4.062 | -1.211 |
A.s.C.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 4 | 52 | 28 | 680 | 259 | -86.17107 | 13.583 | 298.15 | 0.621 | 9.607 | -2.864 |
MeY.C.C.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 66 | 36 | 2,583 | 1,319 | -107.48126 | 1.611 | 298.15 | 0.67 | 13.644 | -4.068 |
p.C.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 64 | 32 | 2,699 | 1,096 | -96.93264 | 5.048 | 298.15 | 0.609 | 12.545 | -3.74 |
Q.F.V.f | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 1,949 | 709 | -112.91511 | 34.075 | 298.15 | 0.673 | 11.273 | -3.361 |
T.MeL.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 32 | 5,404 | 1,063 | -102.87133 | 26.705 | 298.15 | 0.617 | 14.067 | -4.194 |
V.N.A.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 62 | 29 | 2,664 | 194 | -92.63713 | 43.436 | 298.15 | 0.403 | 13.706 | -4.087 |
C.I.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 865 | 332 | -104.4382 | 30.244 | 298.15 | 0.342 | 9.148 | -2.727 |
P.C.L.s | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 55 | 27 | 1,793 | 764 | -86.10677 | 6.713 | 298.15 | 0.667 | 11.466 | -3.419 |
C.N.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 30 | 4,217 | 1,358 | -95.87758 | 15.633 | 298.15 | 0.617 | 13.403 | -3.996 |
Mef.G.Mef.S | CN1C(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 64 | 34 | 767 | 69 | -100.9761 | 26.148 | 298.15 | 0.32 | 10.799 | -3.22 |
p.C.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 31 | 2,730 | 772 | -98.04562 | 16.062 | 298.15 | 0.883 | 11.966 | -3.568 |
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