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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.W.V.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 43 | 4,380 | 2,141 | -125.06894 | 15.174 | 298.15 | 0.514 | 13.599 | -4.055 |
Y.N.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 527 | 165 | -114.7225 | 55.401 | 298.15 | 0.631 | 7.651 | -2.281 |
I.S.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](CO)NC1=O | 4 | 75 | 40 | 1,950 | 1,094 | -119.13091 | 10.15 | 298.15 | 0.686 | 12.448 | -3.711 |
C.P.S.Mec | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]1CS | 4 | 50 | 26 | 1,369 | 725 | -83.01807 | 25.563 | 298.15 | 1.459 | 9.783 | -2.917 |
C.f.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N1 | 4 | 49 | 27 | 287 | 166 | -83.00398 | 21.383 | 298.15 | 0.807 | 7.146 | -2.13 |
MeL.C.a.S | CC(C)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 | 2,502 | 334 | -83.95115 | 22.072 | 298.15 | 0.588 | 12.198 | -3.637 |
P.F.P.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 | 4 | 68 | 36 | 444 | 185 | -104.40276 | 29.441 | 298.15 | 0.974 | 8.448 | -2.519 |
P.V.S.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 562 | 135 | -85.01667 | 14.305 | 298.15 | 0.548 | 10.061 | -3 |
V.MeL.Mef.P | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 75 | 35 | 4,723 | 492 | -106.34855 | 28.966 | 298.15 | 0.62 | 13.951 | -4.16 |
f.Mey.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 71 | 38 | 2,526 | 954 | -113.82116 | 7.119 | 298.15 | 0.636 | 12.473 | -3.719 |
C.W.Mec.A | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 2,713 | 1,635 | -96.25994 | 7.993 | 298.15 | 1.081 | 13.008 | -3.878 |
W.G.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 38 | 1,085 | 841 | -111.15218 | 10.707 | 298.15 | 1.209 | 9.868 | -2.942 |
W.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,257 | 656 | -107.92834 | 19.656 | 298.15 | 0.739 | 10.067 | -3.001 |
S.A.W.Men | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 2,599 | 1,313 | -103.49098 | 9.052 | 298.15 | 1.071 | 12.728 | -3.795 |
L.q.w.V | CC(C)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 | 76 | 38 | 1,512 | 749 | -115.26775 | 53.897 | 298.15 | 0.387 | 11.249 | -3.354 |
N.F.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](Cc2ccccc2)NC1=O | 4 | 76 | 43 | 1,825 | 1,257 | -126.45267 | 11.018 | 298.15 | 1.223 | 11.23 | -3.348 |
Q.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC1=O | 4 | 50 | 25 | 906 | 303 | -79.96542 | 32.685 | 298.15 | 0.863 | 9.477 | -2.826 |
s.a.Met.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N1C | 4 | 59 | 31 | 1,373 | 462 | -97.39909 | 20.931 | 298.15 | 0.343 | 11.138 | -3.321 |
MeG.T.Y.MeA | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 1,113 | 104 | -93.33731 | 21.826 | 298.15 | 0.226 | 12.418 | -3.702 |
MeT.Mef.Q.y | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 78 | 41 | 5,843 | 1,923 | -124.21957 | 18.357 | 298.15 | 1.146 | 14.028 | -4.182 |
W.A.f.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 1,187 | 613 | -104.73946 | 6.247 | 298.15 | 0.805 | 11.768 | -3.509 |
t.MeN.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 1,073 | 159 | -103.19691 | 52.643 | 298.15 | 0.386 | 10.3 | -3.071 |
S.P.y.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 34 | 1,223 | 903 | -105.15396 | 9.293 | 298.15 | 1.329 | 10.553 | -3.146 |
MeG.Y.I.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)CN(C)C1=O | 4 | 60 | 30 | 1,799 | 198 | -92.43633 | 27.122 | 298.15 | 0.403 | 12.382 | -3.692 |
A.L.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 32 | 2,770 | 357 | -97.86294 | 23.846 | 298.15 | 0.57 | 13.981 | -4.168 |
P.P.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 33 | 298 | 175 | -97.2509 | 19.895 | 298.15 | 0.697 | 7.727 | -2.304 |
F.Met.A.S | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,230 | 356 | -93.32192 | 29.706 | 298.15 | 0.292 | 11.314 | -3.373 |
l.V.L.MeW | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 81 | 38 | 6,207 | 2,267 | -115.10453 | 37.903 | 298.15 | 0.662 | 14.388 | -4.29 |
I.MeT.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 66 | 30 | 2,390 | 337 | -97.44252 | 28.85 | 298.15 | 0.294 | 12.8 | -3.816 |
w.w.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 86 | 44 | 5,206 | 2,342 | -128.23628 | 36.686 | 298.15 | 0.758 | 13.101 | -3.906 |
T.Mew.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 35 | 3,499 | 1,768 | -107.47849 | 7.919 | 298.15 | 0.576 | 13.19 | -3.933 |
Y.V.N.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 1,164 | 396 | -104.2632 | 18.139 | 298.15 | 0.685 | 10.257 | -3.058 |
T.C.N.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 987 | 630 | -96.94363 | 17.105 | 298.15 | 0.925 | 8.789 | -2.621 |
F.Q.MeW.MeG | CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 74 | 40 | 1,691 | 645 | -117.48547 | 22.664 | 298.15 | 1.227 | 11.818 | -3.524 |
F.T.Q.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 38 | 890 | 373 | -113.81455 | 36.173 | 298.15 | 0.83 | 9.374 | -2.795 |
N.n.Y.c | NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 60 | 34 | 809 | 566 | -105.5134 | 16.724 | 298.15 | 0.839 | 7.741 | -2.308 |
C.Q.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 671 | 559 | -96.12513 | 26.702 | 298.15 | 1.064 | 7.566 | -2.256 |
MeF.MeS.L.MeA | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 69 | 33 | 3,879 | 395 | -101.92084 | 58.315 | 298.15 | 0.569 | 13.052 | -3.892 |
C.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](CS)NC1=O | 4 | 66 | 31 | 3,728 | 1,738 | -99.04792 | 19.947 | 298.15 | 0.689 | 11.985 | -3.573 |
G.N.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 47 | 24 | 711 | 200 | -76.79598 | 10.058 | 298.15 | 0.773 | 11.02 | -3.286 |
G.N.T.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 28 | 138 | 67 | -90.53324 | 68.16 | 298.15 | 0.475 | 4.536 | -1.352 |
L.F.MeY.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 3,378 | 1,199 | -114.55597 | 6.555 | 298.15 | 0.585 | 13.221 | -3.942 |
MeC.W.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C1=O | 4 | 64 | 33 | 2,640 | 1,034 | -99.34949 | 21.409 | 298.15 | 1.044 | 12.51 | -3.73 |
T.MeV.P.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 61 | 29 | 1,285 | 111 | -91.35435 | 30.066 | 298.15 | 0.422 | 11.359 | -3.387 |
P.Mef.C.MeC | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 4 | 62 | 32 | 2,106 | 370 | -97.00666 | 13.61 | 298.15 | 0.851 | 12.554 | -3.743 |
P.N.V.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 835 | 187 | -94.96251 | 33.071 | 298.15 | 0.641 | 8.712 | -2.597 |
A.s.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,783 | 124 | -87.03622 | 66.647 | 298.15 | 0.308 | 12.259 | -3.655 |
S.MeA.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 4 | 53 | 25 | 1,233 | 30 | -80.70429 | 45.778 | 298.15 | 0.191 | 13.026 | -3.884 |
P.I.P.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 764 | 192 | -93.78063 | 47.62 | 298.15 | 0.806 | 8.539 | -2.546 |
A.I.Mey.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 77 | 40 | 4,386 | 1,459 | -118.23618 | 15.751 | 298.15 | 0.658 | 13.426 | -4.003 |
MeI.c.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 36 | 5,816 | 2,176 | -111.51044 | 25.467 | 298.15 | 0.7 | 14.569 | -4.344 |
MeI.T.MeA.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 71 | 31 | 3,978 | 284 | -99.6987 | 42.244 | 298.15 | 0.428 | 14.111 | -4.207 |
S.Y.W.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1CO | 4 | 70 | 39 | 2,012 | 1,312 | -116.85912 | 8.892 | 298.15 | 1.019 | 11.783 | -3.513 |
I.P.MeC.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 2,880 | 590 | -92.44573 | 10.267 | 298.15 | 0.563 | 12.72 | -3.793 |
S.MeY.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 1,050 | 340 | -102.99732 | 46.116 | 298.15 | 0.256 | 8.137 | -2.426 |
i.w.Q.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 2,093 | 1,180 | -121.76269 | 19.876 | 298.15 | 0.726 | 12.111 | -3.611 |
I.MeY.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 41 | 2,912 | 1,328 | -122.2989 | 17.495 | 298.15 | 0.938 | 12.907 | -3.848 |
MeS.A.S.G | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 42 | 22 | 434 | 117 | -72.09458 | 48.379 | 298.15 | 0.481 | 7.421 | -2.213 |
P.MeV.G.c | CC(C)[C@H]1C(=O)NCC(=O)N[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 51 | 25 | 807 | 94 | -78.87476 | 22.568 | 298.15 | 0.408 | 10.799 | -3.22 |
V.F.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 38 | 2,644 | 820 | -113.66312 | 28.178 | 298.15 | 0.626 | 13.052 | -3.891 |
Meq.Mey.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 87 | 44 | 6,078 | 2,140 | -133.72932 | 27.309 | 298.15 | 0.798 | 13.349 | -3.98 |
C.Mey.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 60 | 32 | 2,035 | 881 | -100.64443 | 8.585 | 298.15 | 0.68 | 11.731 | -3.498 |
G.L.F.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 31 | 1,201 | 437 | -94.85406 | 8.171 | 298.15 | 0.578 | 12.156 | -3.624 |
W.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 48 | 27 | 210 | 127 | -80.26678 | 23.744 | 298.15 | 0.644 | 7.199 | -2.146 |
q.F.C.Y | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 2,180 | 1,429 | -113.90179 | 5.115 | 298.15 | 1.277 | 12.369 | -3.688 |
Y.c.A.C | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 1,114 | 549 | -89.43148 | 6.347 | 298.15 | 0.961 | 11.892 | -3.546 |
i.V.A.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 27 | 1,650 | 126 | -86.14771 | 55.402 | 298.15 | 0.33 | 11.928 | -3.556 |
I.P.P.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 1,623 | 229 | -91.3445 | 13.398 | 298.15 | 0.546 | 12.218 | -3.643 |
W.F.Q.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 40 | 658 | 521 | -117.56893 | 20.712 | 298.15 | 0.758 | 7.047 | -2.101 |
F.Mev.Q.C | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 34 | 1,373 | 386 | -104.43947 | 51.783 | 298.15 | 0.327 | 9.825 | -2.929 |
I.G.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 59 | 28 | 2,357 | 670 | -89.46645 | 17.909 | 298.15 | 0.597 | 12.478 | -3.72 |
Q.A.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 509 | 129 | -91.62883 | 23.958 | 298.15 | 0.33 | 10.258 | -3.058 |
Meq.Mel.Mef.n | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 79 | 39 | 2,512 | 264 | -120.35017 | 42.24 | 298.15 | 0.514 | 12.26 | -3.655 |
T.Y.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 81 | 42 | 4,931 | 2,129 | -125.46712 | 17.893 | 298.15 | 0.484 | 13.718 | -4.09 |
P.MeF.F.Mev | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 76 | 38 | 2,612 | 275 | -111.73826 | 9.208 | 298.15 | 0.259 | 14.357 | -4.28 |
MeQ.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 58 | 29 | 1,665 | 629 | -93.60961 | 29.35 | 298.15 | 0.435 | 10.034 | -2.992 |
P.W.n.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 69 | 37 | 887 | 440 | -111.98434 | 27.58 | 298.15 | 0.524 | 8.681 | -2.588 |
MeQ.Mew.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 38 | 2,843 | 774 | -116.16368 | 44.933 | 298.15 | 0.717 | 11.268 | -3.359 |
W.s.A.F | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 777 | 407 | -105.55833 | 22.543 | 298.15 | 0.926 | 9.622 | -2.869 |
G.Y.q.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 62 | 34 | 141 | 86 | -105.43799 | 29.883 | 298.15 | 0.448 | 5.28 | -1.574 |
Q.q.L.T | CC(C)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)NC1=O | 4 | 67 | 33 | 324 | 72 | -106.37681 | 64.119 | 298.15 | 0.4 | 8.77 | -2.615 |
Met.t.V.C | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 1,985 | 505 | -91.18246 | 32.45 | 298.15 | 0.486 | 12.537 | -3.738 |
Q.Met.MeS.Y | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 69 | 36 | 2,584 | 837 | -113.39314 | 22.451 | 298.15 | 0.583 | 11.465 | -3.418 |
t.S.t.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 26 | 593 | 142 | -86.5699 | 62.581 | 298.15 | 0.629 | 7.404 | -2.207 |
L.MeI.Q.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 68 | 31 | 4,059 | 798 | -98.96785 | 45.511 | 298.15 | 0.587 | 13.2 | -3.935 |
A.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC1=O | 4 | 43 | 21 | 414 | 48 | -67.13757 | 18.324 | 298.15 | 0.379 | 10.784 | -3.215 |
p.N.p.W | NC(=O)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 66 | 36 | 307 | 306 | -106.92015 | 11.058 | 298.15 | 0.81 | 7.09 | -2.114 |
W.MeF.S.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 72 | 40 | 1,825 | 1,121 | -118.38041 | 9.85 | 298.15 | 0.695 | 10.493 | -3.129 |
Q.F.F.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 1,511 | 960 | -109.82486 | 12.13 | 298.15 | 1.1 | 10.06 | -2.999 |
Q.w.S.MeS | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 4 | 66 | 36 | 1,671 | 1,207 | -110.72435 | 8.288 | 298.15 | 0.951 | 10.317 | -3.076 |
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 | 2,650 | 1,038 | -94.42609 | 16.588 | 298.15 | 0.819 | 12.541 | -3.739 |
Y.V.MeA.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 67 | 34 | 3,821 | 1,220 | -105.26743 | 26.489 | 298.15 | 0.727 | 12.711 | -3.79 |
MeW.a.S.G | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 55 | 30 | 617 | 241 | -90.66538 | 16.236 | 298.15 | 0.473 | 9.561 | -2.851 |
N.W.t.P | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 36 | 1,505 | 1,071 | -108.82302 | 7.842 | 298.15 | 0.947 | 10.413 | -3.105 |
Q.MeS.MeS.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 30 | 582 | 90 | -98.49616 | 84.099 | 298.15 | 0.315 | 7.949 | -2.37 |
L.MeS.MeS.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 28 | 1,533 | 346 | -91.99272 | 29.807 | 298.15 | 0.425 | 10.712 | -3.194 |
Q.Q.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 1,503 | 798 | -104.45828 | 19.536 | 298.15 | 0.602 | 9.628 | -2.871 |
L.MeQ.MeL.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 83 | 36 | 10,910 | 2,622 | -114.79671 | 14.941 | 298.15 | 0.69 | 15.387 | -4.587 |
s.A.MeV.y | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 4 | 61 | 31 | 1,591 | 266 | -96.50209 | 44.517 | 298.15 | 0.223 | 11.679 | -3.482 |
Q.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](CCC(N)=O)NC1=O | 4 | 76 | 42 | 808 | 526 | -125.63577 | 18.836 | 298.15 | 0.711 | 8.897 | -2.653 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.