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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeQ.Mev.Q.q | 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](CCC(N)=O)C(=O)N1C | 4 | 73 | 36 | 1,246 | 362 | -115.13055 | 68.347 | 298.15 | 0.221 | 10.098 | -3.011 |
C.F.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 52 | 28 | 758 | 298 | -86.17051 | 10.005 | 298.15 | 0.564 | 10.024 | -2.989 |
I.V.Mey.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 35 | 3,852 | 685 | -108.27465 | 26.533 | 298.15 | 0.31 | 13.557 | -4.042 |
Q.l.L.MeC | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 69 | 32 | 3,456 | 1,514 | -102.21856 | 34.626 | 298.15 | 0.573 | 12.318 | -3.673 |
Y.Mew.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 84 | 45 | 3,794 | 1,486 | -129.95807 | 10.117 | 298.15 | 0.614 | 13.669 | -4.075 |
C.Q.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 26 | 812 | 422 | -84.11137 | 23.456 | 298.15 | 1.092 | 8.724 | -2.601 |
Mev.f.f.Y | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 80 | 42 | 2,280 | 512 | -122.21374 | 39.365 | 298.15 | 0.67 | 12.352 | -3.683 |
w.C.Y.C | O=C1N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 67 | 38 | 1,578 | 1,280 | -112.06084 | 2.136 | 298.15 | 1.089 | 12.67 | -3.777 |
I.L.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 77 | 35 | 4,335 | 1,237 | -107.36319 | 42.945 | 298.15 | 0.518 | 14.045 | -4.187 |
A.A.MeY.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 51 | 27 | 645 | 117 | -82.93437 | 27.729 | 298.15 | 0.362 | 11.135 | -3.32 |
W.MeW.A.a | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O | 4 | 71 | 39 | 1,327 | 376 | -112.40446 | 11.075 | 298.15 | 0.624 | 13.006 | -3.878 |
A.Q.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 1,541 | 521 | -101.19098 | 31.442 | 298.15 | 0.569 | 10.598 | -3.16 |
V.MeQ.I.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 77 | 34 | 7,411 | 1,417 | -108.47005 | 29.618 | 298.15 | 0.581 | 14.265 | -4.253 |
t.Q.F.W | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 75 | 41 | 2,026 | 1,252 | -121.55673 | 31.263 | 298.15 | 1.289 | 10.187 | -3.037 |
Mel.F.V.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 38 | 4,334 | 982 | -112.75113 | 16.193 | 298.15 | 0.514 | 14.158 | -4.221 |
MeG.I.L.W | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 35 | 4,454 | 1,673 | -105.60377 | 14.223 | 298.15 | 0.872 | 13.615 | -4.059 |
MeF.MeF.c.t | C[C@H](O)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 71 | 37 | 2,850 | 569 | -110.55814 | 21.942 | 298.15 | 0.563 | 13.127 | -3.914 |
C.A.S.N | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 46 | 25 | 305 | 164 | -80.94359 | 80.727 | 298.15 | 0.522 | 4.357 | -1.299 |
T.A.S.W | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 32 | 531 | 230 | -97.90246 | 28.377 | 298.15 | 0.657 | 9.069 | -2.704 |
q.Y.Met.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 72 | 38 | 2,363 | 1,108 | -119.00034 | 21 | 298.15 | 0.672 | 10.833 | -3.23 |
C.Men.P.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 53 | 28 | 1,788 | 941 | -88.61353 | 5.337 | 298.15 | 0.913 | 11.065 | -3.299 |
T.T.L.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 1,882 | 296 | -94.2754 | 33.775 | 298.15 | 0.448 | 12.908 | -3.849 |
G.F.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 688 | 102 | -85.19474 | 32.624 | 298.15 | 0.285 | 11.028 | -3.288 |
G.Mes.C.W | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1CO | 4 | 56 | 31 | 1,039 | 678 | -93.90713 | 16.264 | 298.15 | 1.066 | 9.366 | -2.792 |
S.N.W.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 34 | 403 | 402 | -104.39011 | 19.751 | 298.15 | 0.907 | 6.263 | -1.867 |
F.Met.A.Y | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 2,494 | 620 | -108.22501 | 16.751 | 298.15 | 0.757 | 13.143 | -3.919 |
F.I.V.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 34 | 2,589 | 489 | -105.09586 | 47.722 | 298.15 | 0.282 | 12.789 | -3.813 |
G.i.S.Y | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,027 | 384 | -93.33253 | 25.494 | 298.15 | 0.554 | 10.283 | -3.066 |
L.S.a.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 34 | 2,953 | 1,050 | -103.33271 | 8.536 | 298.15 | 0.549 | 13.481 | -4.019 |
G.I.N.T | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,419 | 465 | -87.19752 | 30.115 | 298.15 | 0.652 | 11.117 | -3.315 |
MeS.T.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 63 | 29 | 2,062 | 394 | -94.26964 | 54.613 | 298.15 | 0.241 | 11.71 | -3.491 |
MeN.q.Mec.Y | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 4 | 69 | 37 | 2,506 | 1,063 | -115.01478 | 11.235 | 298.15 | 0.546 | 11.796 | -3.517 |
W.MeL.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 82 | 40 | 8,645 | 2,580 | -121.59694 | 31.584 | 298.15 | 0.529 | 13.767 | -4.105 |
T.N.Mey.Men | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 37 | 2,942 | 875 | -115.82608 | 17.462 | 298.15 | 0.651 | 12.823 | -3.823 |
I.N.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 32 | 2,301 | 976 | -102.29574 | 29.757 | 298.15 | 0.456 | 11.664 | -3.478 |
C.Y.A.MeC | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 4 | 56 | 30 | 1,682 | 457 | -92.5968 | 13.031 | 298.15 | 0.85 | 11.472 | -3.42 |
C.S.V.MeC | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 4 | 52 | 26 | 1,644 | 553 | -84.02649 | 20.012 | 298.15 | 0.472 | 11.413 | -3.403 |
MeY.T.w.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 41 | 3,387 | 978 | -122.3064 | 16.061 | 298.15 | 0.517 | 13.395 | -3.994 |
F.Y.s.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N1C | 4 | 71 | 37 | 2,344 | 626 | -111.38888 | 19.203 | 298.15 | 0.461 | 12.511 | -3.73 |
MeV.A.Mel.Q | CC(C)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](C)C(=O)N1C | 4 | 68 | 31 | 4,265 | 226 | -98.97278 | 34.816 | 298.15 | 0.383 | 13.501 | -4.025 |
Mev.C.G.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 4 | 56 | 26 | 1,823 | 82 | -83.04801 | 62.779 | 298.15 | 0.327 | 12.001 | -3.578 |
N.V.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 59 | 28 | 2,172 | 369 | -89.46441 | 19.909 | 298.15 | 0.317 | 12.998 | -3.875 |
W.V.F.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 44 | 1,643 | 711 | -126.79315 | 21.414 | 298.15 | 0.707 | 11.9 | -3.548 |
W.MeV.p.Y | CC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 41 | 2,554 | 1,087 | -120.39062 | 38.748 | 298.15 | 0.794 | 11.09 | -3.307 |
V.P.G.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 51 | 26 | 352 | 70 | -82.12522 | 43.892 | 298.15 | 0.678 | 8.271 | -2.466 |
Mew.N.Mel.C | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 74 | 38 | 5,639 | 2,360 | -115.34605 | 7.425 | 298.15 | 0.839 | 14.589 | -4.35 |
s.C.MeL.P | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 58 | 28 | 1,981 | 472 | -89.26874 | 17.441 | 298.15 | 0.712 | 12.075 | -3.6 |
P.A.w.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 482 | 169 | -91.92904 | 20.532 | 298.15 | 0.629 | 9.618 | -2.868 |
L.l.F.Mel | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 80 | 36 | 8,419 | 2,461 | -110.53243 | 11.895 | 298.15 | 0.722 | 16.314 | -4.864 |
p.MeC.N.G | CN1C(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CS | 4 | 49 | 26 | 296 | 113 | -82.20585 | 19.154 | 298.15 | 0.715 | 7.863 | -2.344 |
l.S.A.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 821 | 183 | -82.85841 | 17.284 | 298.15 | 0.53 | 10.77 | -3.211 |
V.Q.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 62 | 29 | 2,880 | 794 | -92.63434 | 19.851 | 298.15 | 0.522 | 12.522 | -3.733 |
Meq.L.A.Meq | CC(C)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)NC1=O | 4 | 69 | 33 | 2,122 | 276 | -105.46746 | 20.433 | 298.15 | 0.365 | 13.313 | -3.969 |
Mei.T.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 32 | 3,664 | 581 | -103.76634 | 43.589 | 298.15 | 0.392 | 13.539 | -4.037 |
T.Mev.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 31 | 5,030 | 1,154 | -99.7077 | 18.487 | 298.15 | 0.545 | 14.795 | -4.411 |
N.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](CC(N)=O)NC1=O | 4 | 68 | 36 | 1,731 | 773 | -109.82793 | 16.622 | 298.15 | 0.39 | 10.607 | -3.162 |
a.i.C.L | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 27 | 2,851 | 801 | -86.21913 | 11.321 | 298.15 | 0.768 | 13.785 | -4.11 |
G.V.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 31 | 1,147 | 167 | -95.60694 | 39.883 | 298.15 | 0.389 | 11.722 | -3.495 |
G.G.c.V | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)CNC1=O | 4 | 41 | 21 | 214 | 31 | -67.21915 | 27.385 | 298.15 | 0.528 | 8.475 | -2.527 |
P.I.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 5,569 | 2,020 | -91.5421 | 19.232 | 298.15 | 1.144 | 13.332 | -3.975 |
Q.A.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 2,513 | 1,093 | -105.26674 | 18.247 | 298.15 | 0.614 | 11.981 | -3.572 |
S.MeS.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 1,028 | 467 | -88.09196 | 29.043 | 298.15 | 0.609 | 8.864 | -2.643 |
I.I.C.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 68 | 30 | 3,542 | 539 | -95.71867 | 26.319 | 298.15 | 0.481 | 13.779 | -4.108 |
W.A.W.Q | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 739 | 531 | -122.06307 | 6.738 | 298.15 | 0.834 | 10.335 | -3.081 |
S.T.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 53 | 28 | 418 | 162 | -92.16478 | 61.761 | 298.15 | 0.46 | 6.866 | -2.047 |
G.C.V.MeY | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 58 | 30 | 2,081 | 561 | -92.51274 | 17.112 | 298.15 | 0.365 | 11.895 | -3.546 |
Q.T.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 32 | 396 | 189 | -102.19405 | 27.707 | 298.15 | 0.754 | 7.261 | -2.165 |
A.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 2,401 | 693 | -95.68383 | 13.627 | 298.15 | 0.736 | 13.34 | -3.977 |
A.Q.T.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 716 | 330 | -93.69776 | 35.883 | 298.15 | 0.522 | 8.153 | -2.431 |
F.Y.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 975 | 263 | -97.82837 | 26.159 | 298.15 | 0.646 | 11.583 | -3.454 |
q.Mey.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 79 | 38 | 6,233 | 2,814 | -117.93366 | 14.96 | 298.15 | 0.884 | 13.28 | -3.959 |
C.W.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 67 | 34 | 3,938 | 1,409 | -102.51581 | 13.477 | 298.15 | 0.865 | 14.441 | -4.306 |
S.Mey.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,772 | 566 | -106.16257 | 32.778 | 298.15 | 0.591 | 11.247 | -3.353 |
c.L.L.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 3,809 | 1,777 | -102.21317 | 24.847 | 298.15 | 0.476 | 12.741 | -3.799 |
G.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 43 | 23 | 448 | 234 | -74.52853 | 8.457 | 298.15 | 0.549 | 8.93 | -2.663 |
G.S.S.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N1 | 4 | 53 | 30 | 288 | 287 | -91.56091 | 22.332 | 298.15 | 1.283 | 7.277 | -2.17 |
T.Q.Mew.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,975 | 574 | -112.99847 | 44.949 | 298.15 | 0.503 | 10.92 | -3.256 |
Mef.n.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 61 | 32 | 660 | 159 | -97.0127 | 22.863 | 298.15 | 0.503 | 10.246 | -3.055 |
MeY.MeS.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 78 | 41 | 2,828 | 832 | -122.29763 | 43.927 | 298.15 | 0.413 | 11.768 | -3.509 |
Y.w.MeL.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 89 | 44 | 8,883 | 3,643 | -130.90089 | 9.799 | 298.15 | 0.796 | 16.171 | -4.821 |
I.T.MeL.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 29 | 3,622 | 552 | -93.37203 | 31.921 | 298.15 | 0.427 | 13.913 | -4.148 |
T.V.S.Mec | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,769 | 521 | -88.01479 | 30.511 | 298.15 | 0.581 | 11.307 | -3.371 |
C.W.A.Mef | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 68 | 37 | 2,690 | 1,127 | -107.90175 | 6.675 | 298.15 | 0.84 | 13.703 | -4.086 |
c.F.MeV.N | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 33 | 2,168 | 511 | -101.27077 | 16.224 | 298.15 | 0.646 | 13.105 | -3.907 |
MeI.C.F.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 4 | 60 | 30 | 2,268 | 556 | -91.60007 | 19.335 | 298.15 | 0.418 | 12.394 | -3.695 |
l.N.Y.MeY | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 78 | 41 | 3,830 | 1,783 | -124.2315 | 15.107 | 298.15 | 0.728 | 13.348 | -3.98 |
Mes.Q.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 1,491 | 609 | -110.23154 | 30.862 | 298.15 | 0.626 | 10.054 | -2.998 |
Y.G.Y.P | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 63 | 35 | 354 | 172 | -104.05955 | 17.389 | 298.15 | 0.788 | 8.868 | -2.644 |
Mew.Mew.w.Men | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 95 | 53 | 2,638 | 1,136 | -151.02161 | 15.425 | 298.15 | 0.565 | 12.151 | -3.623 |
G.MeV.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 4 | 49 | 23 | 711 | 46 | -73.47152 | 56.675 | 298.15 | 0.19 | 11.17 | -3.33 |
Y.V.MeA.MeA | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 63 | 31 | 1,509 | 57 | -95.6047 | 41.021 | 298.15 | 0.322 | 13.19 | -3.932 |
P.F.Mew.p | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 40 | 925 | 443 | -115.30886 | 5.148 | 298.15 | 0.795 | 12.119 | -3.613 |
S.N.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 25 | 107 | 40 | -81.76411 | 33.125 | 298.15 | 0.46 | 5.921 | -1.765 |
l.Y.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 35 | 4,432 | 1,486 | -107.2615 | 19.726 | 298.15 | 0.872 | 13.867 | -4.134 |
MeS.n.Mec.C | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CS | 4 | 53 | 28 | 1,933 | 576 | -90.52554 | 36.968 | 298.15 | 1.141 | 10.164 | -3.031 |
Meq.V.A.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 68 | 31 | 2,294 | 158 | -98.96893 | 54.832 | 298.15 | 0.198 | 13.215 | -3.94 |
P.L.N.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 1,937 | 556 | -97.96235 | 61.166 | 298.15 | 0.558 | 10.684 | -3.185 |
a.S.N.a | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 4 | 45 | 24 | 503 | 176 | -77.69783 | 33.71 | 298.15 | 0.635 | 8.655 | -2.58 |
Mes.C.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 3,861 | 1,466 | -93.4461 | 17.059 | 298.15 | 0.784 | 13.512 | -4.029 |
Mew.MeA.a.Y | C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 2,592 | 498 | -111.90211 | 11.165 | 298.15 | 0.404 | 14.282 | -4.258 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.