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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
L.N.P.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,626 | 263 | -88.46103 | 10.982 | 298.15 | 0.619 | 11.969 | -3.568 |
I.T.G.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 47 | 23 | 509 | 76 | -74.36938 | 38.102 | 298.15 | 0.381 | 9.59 | -2.859 |
C.n.Meq.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 31 | 814 | 416 | -100.10947 | 18.661 | 298.15 | 0.711 | 9.584 | -2.858 |
L.L.n.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 30 | 3,944 | 1,684 | -95.88237 | 7.718 | 298.15 | 0.772 | 13.987 | -4.17 |
N.F.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,305 | 705 | -114.72109 | 28.003 | 298.15 | 0.978 | 10.379 | -3.095 |
G.Mec.W.MeA | C[C@H]1C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 58 | 31 | 1,914 | 530 | -93.01449 | 10.425 | 298.15 | 0.667 | 13.198 | -3.935 |
N.T.F.c | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 59 | 32 | 852 | 421 | -99.0043 | 20.665 | 298.15 | 0.877 | 9.632 | -2.872 |
C.w.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 32 | 1,373 | 678 | -96.18107 | 7.868 | 298.15 | 0.897 | 12.186 | -3.633 |
P.N.q.S | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 106 | 104 | -95.85884 | 82.867 | 298.15 | 0.34 | 1.512 | -0.451 |
N.A.Mey.P | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 62 | 33 | 531 | 116 | -101.09033 | 26.789 | 298.15 | 0.475 | 9.836 | -2.933 |
V.Q.MeG.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 29 | 1,052 | 343 | -92.79844 | 31.86 | 298.15 | 0.456 | 9.753 | -2.908 |
Mes.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 2,521 | 466 | -92.3598 | 52.042 | 298.15 | 0.462 | 11.315 | -3.374 |
Meq.V.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 66 | 31 | 2,201 | 647 | -99.86541 | 80.102 | 298.15 | 0.308 | 10.425 | -3.108 |
l.W.L.q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 79 | 39 | 3,645 | 2,338 | -118.43257 | 31.02 | 298.15 | 0.494 | 12.709 | -3.789 |
S.S.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 449 | 159 | -78.43043 | 32.859 | 298.15 | 0.627 | 8.676 | -2.587 |
N.L.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 76 | 38 | 2,811 | 1,477 | -115.26565 | 36.746 | 298.15 | 0.76 | 12.181 | -3.632 |
F.V.Mes.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 70 | 36 | 2,557 | 743 | -107.31199 | 24.201 | 298.15 | 0.488 | 12.517 | -3.732 |
C.MeW.Q.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 44 | 905 | 676 | -128.47485 | 16.075 | 298.15 | 0.814 | 8.542 | -2.547 |
Y.MeY.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 38 | 2,020 | 641 | -115.46832 | 23.311 | 298.15 | 0.679 | 11.71 | -3.491 |
C.Y.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 64 | 36 | 1,568 | 1,092 | -108.39566 | 3.872 | 298.15 | 1.152 | 11.698 | -3.488 |
C.T.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 1,145 | 648 | -97.083 | 10.392 | 298.15 | 0.784 | 11.489 | -3.426 |
W.i.W.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 2,093 | 1,338 | -124.06107 | 16.346 | 298.15 | 0.9 | 10.976 | -3.273 |
f.C.W.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 42 | 1,587 | 1,006 | -119.6273 | 5.604 | 298.15 | 0.993 | 11.803 | -3.519 |
P.T.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 29 | 2,851 | 744 | -92.44395 | 25.343 | 298.15 | 0.866 | 12.686 | -3.782 |
W.V.W.s | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 1,219 | 770 | -119.63517 | 21.728 | 298.15 | 0.901 | 10.414 | -3.105 |
Y.Mew.V.G | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 71 | 38 | 2,495 | 861 | -111.9036 | 14.339 | 298.15 | 0.723 | 12.895 | -3.845 |
A.S.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 946 | 162 | -84.76978 | 45.291 | 298.15 | 0.443 | 10.903 | -3.251 |
S.V.MeY.MeY | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 75 | 39 | 3,252 | 615 | -118.63352 | 25.764 | 298.15 | 0.457 | 12.603 | -3.757 |
Y.p.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 32 | 1,069 | 770 | -97.9229 | 7.435 | 298.15 | 1.149 | 10.391 | -3.098 |
L.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](CC(C)C)NC1=O | 4 | 74 | 33 | 6,106 | 1,913 | -105.30403 | 18.878 | 298.15 | 0.608 | 12.437 | -3.708 |
L.Q.Mef.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 36 | 1,200 | 201 | -111.59516 | 35.651 | 298.15 | 0.278 | 10.939 | -3.261 |
a.MeV.L.n | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 62 | 29 | 2,345 | 130 | -92.64075 | 57.087 | 298.15 | 0.477 | 12.027 | -3.586 |
P.Mev.s.A | CC(C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 54 | 26 | 937 | 54 | -82.86453 | 41.226 | 298.15 | 0.485 | 11.448 | -3.413 |
S.P.L.MeA | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C1=O | 4 | 57 | 27 | 1,546 | 171 | -86.0294 | 29.21 | 298.15 | 0.567 | 11.717 | -3.493 |
I.F.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 82 | 41 | 2,374 | 893 | -120.49245 | 35.284 | 298.15 | 0.648 | 12.706 | -3.788 |
W.N.MeL.L | 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 | 4,895 | 2,236 | -118.43179 | 23.481 | 298.15 | 0.616 | 13.943 | -4.157 |
T.MeQ.Met.y | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 37 | 1,388 | 484 | -116.56366 | 38.568 | 298.15 | 0.391 | 10.53 | -3.14 |
V.C.s.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 25 | 568 | 260 | -81.68036 | 36.834 | 298.15 | 0.564 | 7.742 | -2.308 |
MeF.T.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 83 | 42 | 5,360 | 1,306 | -124.55697 | 17.639 | 298.15 | 0.802 | 14.779 | -4.406 |
L.C.Q.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,550 | 747 | -86.38129 | 20.459 | 298.15 | 0.897 | 10.021 | -2.988 |
A.L.S.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 54 | 26 | 1,197 | 257 | -82.86239 | 17.179 | 298.15 | 0.589 | 11.416 | -3.404 |
N.T.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,636 | 330 | -94.43564 | 45.805 | 298.15 | 0.463 | 10.946 | -3.263 |
MeG.Met.MeT.Mel | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 66 | 30 | 3,479 | 265 | -97.43768 | 29.341 | 298.15 | 0.661 | 14.431 | -4.303 |
p.I.MeW.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 81 | 42 | 3,489 | 1,103 | -123.5643 | 31.132 | 298.15 | 0.869 | 12.049 | -3.592 |
S.MeS.C.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CO | 4 | 47 | 25 | 889 | 539 | -82.56947 | 14.543 | 298.15 | 0.914 | 9.077 | -2.706 |
F.MeI.p.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](Cc2ccccc2)C(=O)N1C | 4 | 78 | 36 | 4,392 | 374 | -109.51171 | 18.088 | 298.15 | 0.509 | 15.033 | -4.482 |
A.P.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 38 | 20 | 24 | 8 | -62.96191 | 73.248 | 298.15 | 0.295 | 3.79 | -1.13 |
a.a.S.q | C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 25 | 671 | 211 | -80.86823 | 49.675 | 298.15 | 0.9 | 8.772 | -2.615 |
F.V.Q.y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 39 | 1,577 | 721 | -116.99203 | 14.318 | 298.15 | 0.491 | 11.635 | -3.469 |
I.A.Q.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 53 | 26 | 1,243 | 344 | -83.13458 | 26.919 | 298.15 | 0.605 | 10.679 | -3.184 |
T.L.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 2,859 | 540 | -95.53228 | 25.934 | 298.15 | 0.71 | 13.346 | -3.979 |
Y.C.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 2,853 | 1,388 | -105.34628 | 7.043 | 298.15 | 0.797 | 12.305 | -3.669 |
q.MeL.L.Mel | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 80 | 35 | 9,516 | 2,431 | -111.63461 | 17.908 | 298.15 | 0.549 | 14.816 | -4.417 |
Mef.Q.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 73 | 36 | 3,398 | 997 | -109.68059 | 15.535 | 298.15 | 0.734 | 13.328 | -3.974 |
T.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)NC1=O | 4 | 74 | 38 | 1,149 | 636 | -116.16807 | 23.945 | 298.15 | 0.497 | 11.047 | -3.294 |
Y.V.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 73 | 36 | 4,823 | 1,370 | -111.59879 | 12.236 | 298.15 | 0.682 | 14.147 | -4.218 |
Mec.G.I.Mec | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 54 | 26 | 1,782 | 312 | -83.12748 | 31.576 | 298.15 | 0.615 | 11.629 | -3.467 |
P.s.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 918 | 655 | -105.15594 | 11.156 | 298.15 | 1.087 | 9.377 | -2.796 |
I.G.L.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 62 | 29 | 3,171 | 633 | -92.6331 | 24.871 | 298.15 | 0.607 | 13.64 | -4.067 |
W.Mec.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 4,139 | 2,618 | -106.57746 | 10.952 | 298.15 | 0.993 | 13.345 | -3.979 |
P.I.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 1,449 | 488 | -87.36494 | 8.781 | 298.15 | 0.633 | 11.317 | -3.374 |
F.L.C.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 1,792 | 794 | -95.66911 | 8.018 | 298.15 | 0.637 | 12.387 | -3.693 |
s.Q.MeT.P | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 59 | 30 | 603 | 167 | -96.58704 | 37.713 | 298.15 | 0.614 | 8.359 | -2.492 |
MeI.MeT.N.F | CC[C@H](C)[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](Cc2ccccc2)C(=O)N1C | 4 | 73 | 36 | 2,596 | 407 | -111.58265 | 39.461 | 298.15 | 0.345 | 12.334 | -3.677 |
S.Q.MeC.MeQ | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CS | 4 | 62 | 32 | 447 | 162 | -103.27166 | 46.667 | 298.15 | 0.435 | 7.337 | -2.188 |
N.Y.P.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 441 | 292 | -103.25043 | 8.722 | 298.15 | 0.531 | 8.005 | -2.387 |
C.L.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 63 | 29 | 3,455 | 833 | -93.45354 | 11.382 | 298.15 | 0.795 | 14.039 | -4.186 |
W.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 2,316 | 1,038 | -129.9583 | 21.902 | 298.15 | 0.951 | 12.673 | -3.778 |
p.MeQ.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 64 | 31 | 1,097 | 190 | -96.95221 | 32.048 | 298.15 | 0.546 | 10.635 | -3.171 |
F.W.G.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 75 | 43 | 682 | 562 | -120.95543 | 9.005 | 298.15 | 1.139 | 9.979 | -2.975 |
I.W.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 2,974 | 1,702 | -115.265 | 21.646 | 298.15 | 0.751 | 12.782 | -3.811 |
a.G.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)NCC(=O)N1C | 4 | 53 | 26 | 1,213 | 98 | -83.13629 | 41.026 | 298.15 | 0.352 | 10.761 | -3.208 |
L.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 29 | 2,236 | 498 | -93.37274 | 31.06 | 298.15 | 0.472 | 13.109 | -3.908 |
L.MeA.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 31 | 7,975 | 2,150 | -98.96764 | 21.137 | 298.15 | 0.818 | 14.871 | -4.434 |
C.G.Mew.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 64 | 33 | 4,131 | 1,695 | -99.34417 | 8.504 | 298.15 | 0.526 | 13.05 | -3.891 |
Q.I.N.W | CC[C@H](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 | 74 | 39 | 1,602 | 979 | -118.59238 | 15.463 | 298.15 | 0.715 | 10.468 | -3.121 |
A.L.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 70 | 30 | 5,505 | 928 | -95.64031 | 33.833 | 298.15 | 0.528 | 14.221 | -4.24 |
I.N.N.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 33 | 3,542 | 1,229 | -105.46083 | 0.926 | 298.15 | 1.038 | 12.781 | -3.811 |
T.MeF.Mev.s | CC(C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 33 | 2,438 | 380 | -102.81896 | 50.033 | 298.15 | 0.312 | 12.021 | -3.584 |
I.V.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,647 | 581 | -91.46481 | 30.621 | 298.15 | 0.51 | 12.886 | -3.842 |
Q.A.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 35 | 3,384 | 1,156 | -108.43409 | 13.645 | 298.15 | 0.486 | 12.125 | -3.615 |
C.T.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,797 | 519 | -98.83979 | 12.992 | 298.15 | 0.581 | 12.393 | -3.695 |
L.N.F.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 36 | 4,952 | 1,173 | -110.68692 | 33.594 | 298.15 | 0.58 | 13.804 | -4.116 |
S.MeY.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 3,903 | 1,822 | -118.63117 | 10.824 | 298.15 | 0.629 | 13.383 | -3.99 |
Mev.MeV.Y.Q | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 76 | 37 | 3,680 | 781 | -114.76547 | 39.743 | 298.15 | 0.265 | 12.797 | -3.816 |
C.MeL.S.MeQ | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 64 | 31 | 2,460 | 715 | -99.94395 | 31.101 | 298.15 | 0.572 | 11.962 | -3.566 |
p.Y.G.f | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N1 | 4 | 62 | 34 | 245 | 107 | -99.98499 | 33.332 | 298.15 | 0.673 | 7.189 | -2.143 |
G.L.F.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 881 | 425 | -98.0238 | 22.567 | 298.15 | 0.668 | 10.13 | -3.02 |
W.MeC.w.N | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 76 | 43 | 1,535 | 1,098 | -125.31027 | 6.231 | 298.15 | 0.991 | 10.212 | -3.045 |
Met.a.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 63 | 30 | 2,189 | 289 | -96.70192 | 27.868 | 298.15 | 0.428 | 12.626 | -3.764 |
L.A.N.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,240 | 486 | -92.79692 | 30.49 | 298.15 | 0.435 | 9.665 | -2.882 |
V.Q.A.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 1,987 | 496 | -86.38186 | 20.579 | 298.15 | 0.857 | 11.108 | -3.312 |
W.W.W.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 94 | 51 | 3,354 | 1,841 | -144.53198 | 29.98 | 298.15 | 1.093 | 12.098 | -3.607 |
Y.N.MeT.N | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 66 | 36 | 1,515 | 657 | -112.66161 | 22.233 | 298.15 | 0.791 | 10.212 | -3.045 |
F.Mel.S.MeN | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 35 | 2,503 | 347 | -108.41994 | 10.983 | 298.15 | 0.474 | 13.493 | -4.023 |
MeL.P.q.S | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 64 | 31 | 2,427 | 1,022 | -98.85097 | 29.913 | 298.15 | 0.66 | 10.235 | -3.052 |
Mel.V.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 31 | 5,427 | 1,012 | -98.81108 | 26.528 | 298.15 | 0.395 | 14.365 | -4.283 |
y.W.Y.C | O=C1N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 77 | 44 | 1,814 | 1,277 | -127.7812 | 1.316 | 298.15 | 0.737 | 13.259 | -3.953 |
S.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 1,702 | 970 | -115.05582 | 16.209 | 298.15 | 0.788 | 11.496 | -3.427 |
A.Q.T.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 843 | 184 | -91.27002 | 61.523 | 298.15 | 0.391 | 8.323 | -2.481 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.