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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.C.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 2,162 | 745 | -87.19516 | 10.951 | 298.15 | 0.851 | 12.747 | -3.801 |
Mec.s.MeC.s | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]1CS | 4 | 50 | 26 | 1,898 | 795 | -84.91869 | 10.191 | 298.15 | 0.756 | 11.437 | -3.41 |
P.N.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 316 | 224 | -107.5914 | 30.72 | 298.15 | 0.74 | 6.201 | -1.849 |
L.i.MeT.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 77 | 33 | 8,820 | 1,903 | -106.03742 | 11.812 | 298.15 | 0.705 | 15.445 | -4.605 |
T.MeV.Y.S | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 65 | 33 | 1,844 | 483 | -103.73465 | 35.724 | 298.15 | 0.322 | 11.617 | -3.464 |
Met.I.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 37 | 2,925 | 942 | -111.8258 | 20.382 | 298.15 | 0.629 | 13.393 | -3.993 |
Q.S.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 33 | 834 | 295 | -102.08829 | 32.715 | 298.15 | 0.34 | 8.866 | -2.643 |
Q.L.MeQ.MeT | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 73 | 35 | 3,634 | 962 | -112.69512 | 42.285 | 298.15 | 0.247 | 11.977 | -3.571 |
t.Mev.Mef.G | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 63 | 31 | 1,636 | 113 | -95.58916 | 48.429 | 298.15 | 0.35 | 12.156 | -3.624 |
A.n.Q.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 387 | 187 | -89.71443 | 28.665 | 298.15 | 0.515 | 6.391 | -1.906 |
I.I.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 3,276 | 1,294 | -91.5429 | 20.915 | 298.15 | 0.685 | 12.329 | -3.676 |
G.P.F.S | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 52 | 28 | 175 | 111 | -85.07973 | 25.523 | 298.15 | 0.536 | 5.886 | -1.755 |
T.T.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 2,365 | 919 | -110.56941 | 19.973 | 298.15 | 0.53 | 12.194 | -3.636 |
MeF.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 72 | 34 | 5,750 | 1,757 | -104.27297 | 6.378 | 298.15 | 0.665 | 15.302 | -4.562 |
A.S.W.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 34 | 376 | 237 | -103.49754 | 65.964 | 298.15 | 0.715 | 5.404 | -1.611 |
Y.I.A.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 1,643 | 291 | -98.77469 | 35.649 | 298.15 | 0.283 | 12.79 | -3.813 |
A.MeV.S.A | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 50 | 24 | 1,154 | 53 | -77.53748 | 97.443 | 298.15 | 0.064 | 10.325 | -3.078 |
p.S.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 57 | 31 | 1,125 | 902 | -95.57177 | 6.728 | 298.15 | 0.897 | 9.746 | -2.906 |
S.I.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 1,695 | 923 | -93.61062 | 20.086 | 298.15 | 0.903 | 10.347 | -3.085 |
F.T.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 32 | 1,124 | 252 | -100.56235 | 54.488 | 298.15 | 0.502 | 10.656 | -3.177 |
P.G.N.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 27 | 21 | 21 | -85.45922 | 75.08 | 298.15 | 0.334 | 1.689 | -0.504 |
L.MeY.q.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 37 | 4,002 | 1,287 | -113.76268 | 15.669 | 298.15 | 0.838 | 13.031 | -3.885 |
I.Q.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 33 | 2,142 | 1,032 | -105.4632 | 33.448 | 298.15 | 0.598 | 11.505 | -3.43 |
MeF.V.A.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 73 | 37 | 2,744 | 201 | -110.49113 | 20.355 | 298.15 | 0.455 | 14.086 | -4.2 |
Mew.MeC.Mew.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 43 | 4,336 | 2,133 | -126.03908 | 7.071 | 298.15 | 0.748 | 14.077 | -4.197 |
Men.W.t.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 65 | 35 | 2,641 | 829 | -106.66556 | 8.044 | 298.15 | 0.558 | 13.188 | -3.932 |
MeQ.MeQ.V.MeW | CC(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](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 83 | 42 | 6,985 | 2,201 | -128.09216 | 18.255 | 298.15 | 0.826 | 13.52 | -4.031 |
MeT.Mes.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 36 | 2,364 | 569 | -111.46867 | 47.962 | 298.15 | 0.671 | 10.979 | -3.273 |
S.I.F.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 2,132 | 818 | -108.41805 | 43.85 | 298.15 | 0.396 | 10.735 | -3.201 |
V.C.C.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 25 | 2,140 | 865 | -80.04097 | 4.853 | 298.15 | 0.821 | 13.128 | -3.914 |
W.V.W.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 43 | 1,270 | 902 | -125.23043 | 24.854 | 298.15 | 0.82 | 9.876 | -2.945 |
G.q.MeT.MeI | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 63 | 30 | 2,792 | 383 | -96.69734 | 27.713 | 298.15 | 0.911 | 12.543 | -3.74 |
V.w.c.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 34 | 2,060 | 773 | -102.51911 | 18.354 | 298.15 | 0.651 | 12.551 | -3.742 |
MeC.G.MeY.Q | CN1C(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 62 | 33 | 1,017 | 327 | -102.17839 | 23.148 | 298.15 | 0.511 | 9.379 | -2.796 |
P.I.T.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 34 | 2,989 | 552 | -104.08416 | 34.161 | 298.15 | 0.578 | 12.773 | -3.808 |
A.q.p.a | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 51 | 26 | 333 | 62 | -82.13181 | 78.255 | 298.15 | 0.418 | 6.252 | -1.864 |
y.T.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 2,357 | 844 | -115.47329 | 14.723 | 298.15 | 0.542 | 12.607 | -3.759 |
Y.n.N.n | NC(=O)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 | 63 | 36 | 1,030 | 782 | -111.9272 | 6.589 | 298.15 | 0.761 | 9.331 | -2.782 |
MeG.V.A.S | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 931 | 72 | -74.3688 | 41.068 | 298.15 | 0.479 | 11.504 | -3.43 |
S.a.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 25 | 641 | 194 | -80.86834 | 43.724 | 298.15 | 0.86 | 8.891 | -2.651 |
W.C.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 1,346 | 793 | -116.04797 | 6.054 | 298.15 | 1.009 | 12.151 | -3.623 |
T.MeC.V.N | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,467 | 368 | -93.61381 | 59.376 | 298.15 | 0.351 | 10.17 | -3.032 |
a.Mey.T.S | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 59 | 31 | 1,404 | 311 | -97.40095 | 36.336 | 298.15 | 0.313 | 10.599 | -3.16 |
N.w.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 38 | 965 | 300 | -114.25426 | 43.83 | 298.15 | 0.639 | 10.324 | -3.078 |
F.A.N.n | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 32 | 644 | 324 | -98.18578 | 41.343 | 298.15 | 1.066 | 8.887 | -2.65 |
P.W.F.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 41 | 7,463 | 2,045 | -119.48336 | 7.311 | 298.15 | 1.018 | 15.073 | -4.494 |
L.F.Mew.Met | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 83 | 42 | 4,910 | 1,319 | -124.55708 | 26.785 | 298.15 | 0.528 | 13.023 | -3.883 |
MeV.T.Y.A | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 64 | 32 | 2,247 | 318 | -99.67194 | 19.176 | 298.15 | 0.232 | 12.71 | -3.79 |
S.V.T.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 26 | 538 | 150 | -84.85029 | 19.783 | 298.15 | 0.47 | 9.881 | -2.946 |
W.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 460 | 297 | -94.73271 | 19.797 | 298.15 | 0.736 | 7.869 | -2.346 |
S.MeA.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 1,228 | 268 | -80.78149 | 53.946 | 298.15 | 0.458 | 10.038 | -2.993 |
N.Mef.G.Y | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1Cc1ccccc1 | 4 | 65 | 36 | 1,377 | 598 | -107.4838 | 25.272 | 298.15 | 0.741 | 9.788 | -2.918 |
P.G.P.MeL | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 57 | 27 | 630 | 46 | -84.12473 | 21.232 | 298.15 | 0.535 | 11.343 | -3.382 |
T.A.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 1,322 | 212 | -93.53796 | 55.565 | 298.15 | 0.394 | 10.409 | -3.104 |
Mew.W.A.MeY | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 85 | 47 | 3,513 | 1,145 | -134.53339 | 17.853 | 298.15 | 0.873 | 13.516 | -4.03 |
L.T.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 2,150 | 577 | -89.27883 | 15.859 | 298.15 | 0.867 | 12.169 | -3.628 |
Meq.G.Y.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 69 | 38 | 2,980 | 1,697 | -114.72692 | 17.134 | 298.15 | 1.242 | 12.239 | -3.649 |
T.p.Mev.G | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 54 | 26 | 787 | 56 | -82.86219 | 50.399 | 298.15 | 0.286 | 10.549 | -3.145 |
n.N.F.G | NC(=O)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 31 | 345 | 233 | -95.01524 | 30.792 | 298.15 | 0.915 | 6.785 | -2.023 |
A.N.W.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 36 | 789 | 535 | -109.09506 | 29.041 | 298.15 | 1.228 | 8.756 | -2.61 |
V.MeI.MeL.S | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 71 | 31 | 3,837 | 349 | -99.70069 | 35.63 | 298.15 | 0.306 | 13.312 | -3.969 |
MeW.G.MeW.Men | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CC(N)=O | 4 | 78 | 43 | 2,581 | 901 | -125.22239 | 8.003 | 298.15 | 0.487 | 13.118 | -3.911 |
Mew.V.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 76 | 38 | 3,932 | 1,707 | -115.26399 | 8.534 | 298.15 | 0.4 | 13.286 | -3.961 |
G.G.S.MeG | CN1CC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C1=O | 4 | 35 | 19 | 47 | 16 | -61.69955 | 86.538 | 298.15 | 0.261 | 3.344 | -0.997 |
F.n.V.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 72 | 35 | 3,081 | 520 | -107.52517 | 24.063 | 298.15 | 0.331 | 13.343 | -3.978 |
C.P.V.s | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 4 | 52 | 26 | 854 | 325 | -82.9422 | 24.37 | 298.15 | 0.751 | 9.68 | -2.886 |
Y.I.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 2,041 | 567 | -117.73928 | 36.145 | 298.15 | 0.471 | 13.027 | -3.884 |
y.L.C.F | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 37 | 2,929 | 1,065 | -110.57448 | 5.054 | 298.15 | 0.867 | 14.332 | -4.273 |
l.T.T.Men | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 2,589 | 380 | -100.76492 | 22.935 | 298.15 | 0.601 | 13.254 | -3.952 |
Y.C.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 53 | 29 | 483 | 348 | -88.33948 | 7.169 | 298.15 | 0.617 | 8.682 | -2.589 |
W.A.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 1,648 | 629 | -110.99288 | 21.431 | 298.15 | 0.732 | 11.905 | -3.549 |
T.P.MeG.q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 55 | 28 | 849 | 213 | -89.36389 | 13.065 | 298.15 | 0.785 | 10.541 | -3.143 |
P.L.L.MeA | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 29 | 3,401 | 213 | -91.46807 | 30.449 | 298.15 | 0.486 | 13.848 | -4.129 |
c.G.G.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](CS)C(=O)NCC(=O)NCC(=O)N1C | 4 | 47 | 23 | 786 | 114 | -73.54659 | 18.093 | 298.15 | 0.476 | 11.041 | -3.292 |
T.Y.P.MeV | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 68 | 34 | 2,879 | 638 | -104.99759 | 17.266 | 298.15 | 0.711 | 13.281 | -3.96 |
W.MeL.Mes.N | CC(C)C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 38 | 3,529 | 1,103 | -116.1604 | 16.818 | 298.15 | 0.627 | 13.155 | -3.922 |
P.F.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,745 | 1,060 | -115.98149 | 8.816 | 298.15 | 1.054 | 10.541 | -3.143 |
P.F.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 2,587 | 728 | -100.92 | 33.12 | 298.15 | 0.86 | 12.008 | -3.58 |
V.I.MeA.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 4 | 55 | 25 | 2,256 | 159 | -79.80408 | 53.455 | 298.15 | 0.273 | 11.859 | -3.536 |
T.A.C.MeY | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 2,281 | 736 | -96.58245 | 9.338 | 298.15 | 0.454 | 12.626 | -3.764 |
F.I.MeI.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 75 | 35 | 4,012 | 784 | -108.25018 | 39.452 | 298.15 | 0.551 | 13.817 | -4.119 |
q.A.i.Mes | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 60 | 29 | 2,123 | 613 | -93.53398 | 32.827 | 298.15 | 0.431 | 11.468 | -3.419 |
MeG.MeN.Mef.S | CN1CC(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C1=O | 4 | 61 | 32 | 796 | 65 | -98.92307 | 40.356 | 298.15 | 0.195 | 10.382 | -3.095 |
P.T.P.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 29 | 942 | 110 | -92.26235 | 12.951 | 298.15 | 0.605 | 11.714 | -3.492 |
L.w.N.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 39 | 5,349 | 2,049 | -118.43493 | 16.621 | 298.15 | 0.535 | 14.58 | -4.347 |
c.s.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC1=O | 4 | 46 | 24 | 550 | 154 | -78.51608 | 29.593 | 298.15 | 0.383 | 8.063 | -2.404 |
W.Y.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 47 | 3,811 | 1,911 | -137.20172 | 27.963 | 298.15 | 0.761 | 12.778 | -3.81 |
l.Q.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 39 | 3,109 | 1,772 | -118.43744 | 52.594 | 298.15 | 0.43 | 11.183 | -3.334 |
L.n.G.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 837 | 234 | -85.28954 | 9.948 | 298.15 | 0.511 | 10.659 | -3.178 |
I.Mew.MeV.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 75 | 36 | 4,661 | 948 | -108.76665 | 12.321 | 298.15 | 0.283 | 14.063 | -4.193 |
I.S.V.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](CO)NC1=O | 4 | 63 | 29 | 1,831 | 311 | -94.27117 | 37.74 | 298.15 | 0.317 | 12.098 | -3.607 |
P.MeY.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 4 | 71 | 35 | 3,940 | 651 | -108.16307 | 15.065 | 298.15 | 0.675 | 14.334 | -4.274 |
A.Q.G.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 48 | 25 | 159 | 57 | -80.87148 | 98.834 | 298.15 | 0.043 | 4.532 | -1.351 |
G.a.a.P | C[C@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 4 | 41 | 21 | 111 | 18 | -66.13076 | 48.134 | 298.15 | 0.214 | 6.536 | -1.949 |
W.F.MeN.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 40 | 2,968 | 1,938 | -117.56203 | 5.61 | 298.15 | 1.004 | 12.646 | -3.77 |
Met.P.y.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 71 | 35 | 3,160 | 990 | -108.15753 | 10.078 | 298.15 | 0.902 | 13.975 | -4.167 |
P.Q.S.W | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 36 | 401 | 395 | -108.82037 | 25.128 | 298.15 | 1.254 | 6.947 | -2.071 |
G.Q.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 48 | 25 | 384 | 89 | -80.87091 | 62.273 | 298.15 | 0.506 | 7 | -2.087 |
Met.C.Q.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 29 | 1,934 | 1,130 | -93.69174 | 18.688 | 298.15 | 0.881 | 10.648 | -3.175 |
N.Q.MeF.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 34 | 1,422 | 497 | -104.5174 | 36.952 | 298.15 | 0.633 | 9.727 | -2.9 |
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