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.C.Y.S.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 38 | 1,142 | 479 | -119.82488 | 26.405 | 298.15 | 0.508 | 10.292 | -3.069 |
MeY.S.f.MeY.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 99 | 54 | 3,548 | 1,702 | -158.08446 | 14.628 | 298.15 | 0.717 | 13.187 | -3.932 |
Q.T.Q.Mef.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 1,164 | 332 | -143.76119 | 16.437 | 298.15 | 0.421 | 10.74 | -3.202 |
I.A.F.F.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 85 | 42 | 2,360 | 803 | -125.59105 | 69.59 | 298.15 | 0.247 | 11.78 | -3.512 |
F.N.Q.V.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 41 | 477 | 212 | -127.75917 | 67.313 | 298.15 | 0.472 | 7.875 | -2.348 |
S.i.q.f.q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 84 | 43 | 1,427 | 505 | -134.09443 | 4.61 | 298.15 | 0.661 | 10.505 | -3.132 |
L.A.A.W.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 3,604 | 1,924 | -115.35711 | 8.6 | 298.15 | 0.618 | 13.08 | -3.9 |
P.F.G.I.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 42 | 2,745 | 1,149 | -125.48886 | 12.803 | 298.15 | 0.738 | 12.182 | -3.632 |
L.MeL.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 77 | 34 | 6,826 | 2,013 | -108.47942 | 28.874 | 298.15 | 0.55 | 15.078 | -4.496 |
C.I.I.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 36 | 2,220 | 812 | -115.05693 | 54.453 | 298.15 | 0.429 | 10.84 | -3.232 |
C.C.Mec.MeT.MeQ | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 73 | 37 | 3,340 | 1,789 | -119.27442 | 28.324 | 298.15 | 0.743 | 12.059 | -3.595 |
Mew.Q.Mew.S.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 93 | 51 | 2,759 | 1,621 | -151.71605 | 11.133 | 298.15 | 0.948 | 11.905 | -3.55 |
T.I.Y.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 2,169 | 1,011 | -132.57534 | 34.578 | 298.15 | 0.62 | 11.355 | -3.385 |
L.S.Q.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 451 | 132 | -123.2714 | 55.414 | 298.15 | 0.584 | 7.495 | -2.235 |
V.N.MeT.y.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 44 | 1,232 | 310 | -138.17756 | 68.898 | 298.15 | 0.567 | 9.187 | -2.739 |
V.V.A.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 41 | 3,331 | 1,150 | -124.77937 | 34.377 | 298.15 | 0.298 | 12.472 | -3.718 |
T.MeV.y.MeC.S | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 79 | 40 | 1,372 | 432 | -126.15444 | 66.951 | 298.15 | 0.41 | 9.819 | -2.928 |
S.S.L.F.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 43 | 1,542 | 573 | -131.46303 | 25.107 | 298.15 | 0.792 | 11.137 | -3.321 |
p.G.p.MeS.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 71 | 34 | 2,716 | 506 | -107.34573 | 21.022 | 298.15 | 0.747 | 12.351 | -3.683 |
I.L.I.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@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 37 | 5,195 | 2,155 | -118.87658 | 43.009 | 298.15 | 0.456 | 13.714 | -4.089 |
N.Y.G.MeV.T | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 5 | 75 | 39 | 2,190 | 495 | -122.17427 | 28.093 | 298.15 | 0.548 | 12.163 | -3.627 |
V.P.I.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 37 | 1,769 | 229 | -117.13402 | 55.626 | 298.15 | 0.246 | 12.384 | -3.692 |
I.I.Q.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 41 | 4,563 | 1,863 | -130.9691 | 58.927 | 298.15 | 0.26 | 12.914 | -3.85 |
Mec.G.L.Met.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 81 | 41 | 5,600 | 2,861 | -125.75496 | 23.511 | 298.15 | 0.725 | 12.985 | -3.871 |
MeC.MeY.A.y.MeY | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 50 | 2,811 | 785 | -149.6224 | 29.2 | 298.15 | 0.46 | 12.506 | -3.729 |
V.V.Q.W.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 48 | 1,630 | 385 | -142.99989 | 83.934 | 298.15 | 0.156 | 10.913 | -3.254 |
A.C.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 55 | 28 | 1,927 | 909 | -89.63746 | 38.209 | 298.15 | 0.879 | 10.704 | -3.191 |
L.A.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 72 | 34 | 3,819 | 1,192 | -108.64135 | 8.878 | 298.15 | 0.763 | 14.251 | -4.249 |
V.Q.L.G.s | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 70 | 34 | 775 | 243 | -109.54137 | 56.491 | 298.15 | 0.332 | 9.807 | -2.924 |
G.F.Q.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 41 | 810 | 246 | -126.86002 | 21.286 | 298.15 | 0.428 | 10.246 | -3.055 |
MeS.Y.V.MeV.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 92 | 43 | 4,180 | 1,073 | -134.67285 | 46.043 | 298.15 | 0.48 | 13.629 | -4.064 |
S.V.A.V.y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 37 | 1,535 | 661 | -115.68022 | 61.669 | 298.15 | 0.304 | 10.656 | -3.177 |
N.C.F.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 69 | 38 | 285 | 208 | -117.44192 | 25.598 | 298.15 | 0.947 | 7.26 | -2.165 |
t.q.Mey.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 85 | 43 | 2,098 | 774 | -134.92746 | 21.786 | 298.15 | 0.29 | 11.56 | -3.447 |
C.F.l.P.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 46 | 2,573 | 1,659 | -135.57421 | 13.241 | 298.15 | 0.802 | 11.638 | -3.47 |
L.P.A.N.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 37 | 1,237 | 437 | -117.29912 | 24.329 | 298.15 | 0.502 | 11.038 | -3.291 |
a.T.F.MeW.Y | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 92 | 50 | 2,285 | 846 | -146.86862 | 45.569 | 298.15 | 0.605 | 9.814 | -2.926 |
L.G.V.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 60 | 29 | 2,377 | 848 | -93.53988 | 36.84 | 298.15 | 0.759 | 11.282 | -3.364 |
N.A.P.V.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 76 | 36 | 3,628 | 698 | -113.96709 | 25.118 | 298.15 | 0.392 | 13.541 | -4.037 |
S.G.MeY.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 40 | 3,596 | 1,461 | -125.33402 | 19.941 | 298.15 | 0.653 | 13.181 | -3.93 |
N.Mel.Q.S.c | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 75 | 38 | 759 | 241 | -122.45298 | 48.438 | 298.15 | 0.42 | 9.392 | -2.8 |
Meq.Q.MeI.Q.MeS | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 44 | 1,524 | 324 | -141.5392 | 65.141 | 298.15 | 0.265 | 11.096 | -3.308 |
C.T.Q.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 37 | 1,640 | 700 | -120.02527 | 14.012 | 298.15 | 0.429 | 11.647 | -3.473 |
T.C.A.Y.MeS | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 37 | 2,617 | 1,328 | -116.6561 | 16.469 | 298.15 | 0.637 | 12.184 | -3.633 |
C.Q.C.A.Met | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 66 | 34 | 1,107 | 567 | -109.70167 | 39.784 | 298.15 | 0.43 | 9.665 | -2.882 |
y.S.W.F.MeS | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 5 | 90 | 50 | 1,484 | 825 | -147.7629 | 13.55 | 298.15 | 0.863 | 10.992 | -3.277 |
F.F.MeT.N.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 95 | 52 | 2,295 | 996 | -152.45171 | 15.962 | 298.15 | 0.703 | 11.739 | -3.5 |
F.Y.P.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 73 | 40 | 1,553 | 910 | -119.23382 | 3.155 | 298.15 | 0.84 | 11.866 | -3.538 |
A.S.L.P.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 31 | 940 | 167 | -98.86781 | 22.828 | 298.15 | 0.365 | 11.531 | -3.438 |
L.W.A.W.Mev | 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](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 49 | 5,927 | 2,677 | -144.24423 | 27.187 | 298.15 | 0.579 | 13.483 | -4.02 |
N.S.T.MeQ.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 83 | 45 | 749 | 345 | -139.56963 | 42.356 | 298.15 | 0.759 | 8.616 | -2.569 |
W.p.S.P.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 5 | 83 | 45 | 943 | 802 | -132.21208 | 5.974 | 298.15 | 0.945 | 10.142 | -3.024 |
S.s.F.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1Cc1ccccc1 | 5 | 63 | 34 | 792 | 572 | -105.15229 | 14.781 | 298.15 | 1.184 | 9.141 | -2.726 |
I.Q.G.MeV.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 38 | 2,382 | 510 | -121.47342 | 48.375 | 298.15 | 0.336 | 11.417 | -3.404 |
I.T.f.p.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 39 | 3,000 | 593 | -120.09313 | 18.226 | 298.15 | 0.59 | 13.487 | -4.021 |
L.F.W.P.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 47 | 4,126 | 2,368 | -137.65093 | 9.006 | 298.15 | 0.974 | 12.98 | -3.87 |
MeY.F.F.P.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 89 | 48 | 4,038 | 2,064 | -140.45707 | 13.063 | 298.15 | 1.069 | 13.236 | -3.946 |
Meq.Y.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 39 | 879 | 232 | -122.17984 | 33.164 | 298.15 | 0.063 | 10.324 | -3.078 |
C.C.I.Y.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 2,222 | 1,592 | -137.56718 | 17.042 | 298.15 | 1.176 | 11.573 | -3.45 |
MeS.p.V.p.Meq | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 78 | 38 | 821 | 102 | -120.19941 | 85.83 | 298.15 | 0.134 | 9.241 | -2.755 |
N.G.t.Y.q | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 40 | 1,047 | 577 | -125.50807 | 13.334 | 298.15 | 0.75 | 9.714 | -2.896 |
L.I.V.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 3,450 | 1,480 | -124.26507 | 36.112 | 298.15 | 0.281 | 12.673 | -3.778 |
W.Q.y.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 101 | 54 | 1,766 | 727 | -158.80075 | 12.457 | 298.15 | 0.524 | 12.436 | -3.708 |
c.W.Y.c.y | O=C1N[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 88 | 50 | 1,635 | 1,487 | -147.03599 | 14.334 | 298.15 | 1.27 | 10.3 | -3.071 |
T.f.Mec.G.MeV | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N1C | 5 | 74 | 37 | 4,790 | 1,392 | -114.84679 | 6.867 | 298.15 | 0.561 | 13.746 | -4.098 |
I.F.N.Y.T | 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](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 1,406 | 793 | -140.22942 | 42.709 | 298.15 | 0.484 | 10.632 | -3.17 |
C.A.C.C.s | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 54 | 29 | 1,629 | 1,331 | -93.7785 | 4.38 | 298.15 | 1.002 | 10.947 | -3.264 |
G.C.P.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 73 | 40 | 436 | 431 | -120.84598 | 20.179 | 298.15 | 1.187 | 7.157 | -2.134 |
l.F.l.Met.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 42 | 5,400 | 1,402 | -129.60083 | 27.845 | 298.15 | 0.685 | 14.718 | -4.388 |
N.W.W.S.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 54 | 1,013 | 893 | -157.93418 | 9.834 | 298.15 | 1.133 | 9.783 | -2.917 |
Y.Y.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 46 | 2,233 | 981 | -140.97485 | 20.84 | 298.15 | 0.5 | 13.542 | -4.038 |
a.Met.A.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](C)NC1=O | 5 | 74 | 37 | 2,643 | 422 | -115.68511 | 51.186 | 298.15 | 0.372 | 12.953 | -3.862 |
G.p.Y.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 5 | 77 | 38 | 3,517 | 1,877 | -116.93748 | 26.053 | 298.15 | 0.853 | 12.076 | -3.601 |
Q.MeA.S.V.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 34 | 424 | 90 | -110.44111 | 94.55 | 298.15 | 0.105 | 8.904 | -2.655 |
F.I.MeY.G.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 97 | 51 | 4,280 | 1,841 | -149.12669 | 16.744 | 298.15 | 0.401 | 13.871 | -4.136 |
C.C.Y.W.S | O=C1N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 5 | 78 | 44 | 1,419 | 1,258 | -132.13132 | 17.324 | 298.15 | 1.343 | 9.36 | -2.791 |
I.Y.N.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 1,665 | 527 | -123.43348 | 17.735 | 298.15 | 0.652 | 11.928 | -3.556 |
C.MeW.Y.MeW.y | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 107 | 60 | 3,708 | 2,221 | -172.75461 | 8.965 | 298.15 | 0.851 | 13.014 | -3.88 |
Met.Q.Met.A.Y | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 2,409 | 1,126 | -132.57621 | 19.925 | 298.15 | 0.438 | 11.932 | -3.557 |
MeS.S.MeY.V.Mes | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 79 | 40 | 3,327 | 1,365 | -126.96626 | 59.055 | 298.15 | 0.425 | 12.564 | -3.746 |
S.l.Mec.l.l | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 82 | 37 | 7,350 | 4,022 | -118.95814 | 17.232 | 298.15 | 0.868 | 14.352 | -4.279 |
S.G.Y.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 76 | 42 | 1,446 | 1,094 | -127.55857 | 8.208 | 298.15 | 0.823 | 10.482 | -3.125 |
y.C.I.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 69 | 36 | 2,955 | 2,175 | -111.76693 | 7.127 | 298.15 | 0.89 | 12.595 | -3.755 |
q.F.A.q.p | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 764 | 310 | -125.85818 | 16.677 | 298.15 | 0.829 | 9.894 | -2.95 |
Q.S.w.Q.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 47 | 161 | 161 | -145.17228 | 38.654 | 298.15 | 0.857 | 4.76 | -1.419 |
C.V.S.N.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 74 | 36 | 1,942 | 628 | -115.95406 | 12.82 | 298.15 | 0.339 | 11.264 | -3.358 |
P.C.C.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 38 | 585 | 453 | -116.34745 | 15.883 | 298.15 | 1.07 | 8.617 | -2.569 |
A.A.N.N.Mev | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 67 | 34 | 1,354 | 118 | -108.81087 | 72.813 | 298.15 | 0.178 | 10.596 | -3.159 |
Mes.q.Y.G.P | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CO | 5 | 73 | 39 | 1,092 | 640 | -121.16632 | 21.95 | 298.15 | 0.829 | 8.537 | -2.545 |
W.F.N.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 88 | 47 | 1,096 | 333 | -140.72833 | 19.238 | 298.15 | 0.692 | 11.333 | -3.379 |
f.P.G.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 84 | 43 | 3,423 | 1,388 | -128.65844 | 17.169 | 298.15 | 0.639 | 13.2 | -3.936 |
I.T.Y.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 42 | 2,025 | 873 | -130.66802 | 18.608 | 298.15 | 0.842 | 11.67 | -3.48 |
a.A.a.a.W | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 5 | 64 | 34 | 1,580 | 379 | -102.61556 | 40.746 | 298.15 | 0.705 | 11.747 | -3.502 |
MeA.MeW.Mey.G.Mey | C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 95 | 51 | 4,174 | 882 | -150.0392 | 21.871 | 298.15 | 0.349 | 13.313 | -3.969 |
A.F.N.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 40 | 1,457 | 442 | -123.69511 | 20.858 | 298.15 | 0.615 | 12.236 | -3.648 |
F.S.T.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 70 | 37 | 521 | 198 | -117.46334 | 51.652 | 298.15 | 0.561 | 7.957 | -2.372 |
F.N.L.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 99 | 50 | 2,548 | 889 | -149.33081 | 43.068 | 298.15 | 0.398 | 11.92 | -3.554 |
S.MeV.Q.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 76 | 36 | 3,442 | 885 | -115.87404 | 42.283 | 298.15 | 0.807 | 11.533 | -3.439 |
W.A.F.T.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 43 | 1,250 | 716 | -127.97903 | 41.328 | 298.15 | 0.866 | 9.899 | -2.951 |
W.s.s.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 5 | 79 | 41 | 2,128 | 1,453 | -125.5645 | 19.689 | 298.15 | 0.857 | 10.464 | -3.12 |
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