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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeW.MeW.P.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 79 | 43 | 2,019 | 887 | -124.95681 | 9.575 | 298.15 | 0.85 | 11.874 | -3.54 |
S.i.W.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,346 | 642 | -105.49324 | 21.588 | 298.15 | 0.851 | 10.26 | -3.059 |
A.w.A.Mes | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 1,060 | 319 | -93.83589 | 19.736 | 298.15 | 0.477 | 11.136 | -3.32 |
P.MeW.MeN.MeG | CN1CC(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C1=O | 4 | 68 | 36 | 659 | 107 | -107.91828 | 38.716 | 298.15 | 0.251 | 9.272 | -2.764 |
V.L.A.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 1,787 | 424 | -98.77492 | 31.913 | 298.15 | 0.392 | 13.016 | -3.881 |
c.V.c.MeA | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 51 | 25 | 2,028 | 460 | -79.9679 | 13.04 | 298.15 | 0.654 | 13.3 | -3.965 |
Q.L.S.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 30 | 2,142 | 806 | -96.70027 | 42.222 | 298.15 | 0.602 | 10.42 | -3.107 |
C.P.n.Y | NC(=O)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 685 | 480 | -101.17376 | 15.786 | 298.15 | 1.054 | 8.577 | -2.557 |
Mew.i.P.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 77 | 39 | 2,651 | 783 | -117.4218 | 22.018 | 298.15 | 0.621 | 13.24 | -3.947 |
W.W.y.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 48 | 2,694 | 1,616 | -137.70501 | 18.158 | 298.15 | 0.871 | 11.791 | -3.515 |
Q.l.p.MeY | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 74 | 37 | 3,963 | 1,014 | -113.76478 | 21.297 | 298.15 | 0.869 | 12.924 | -3.853 |
MeL.MeL.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 74 | 32 | 6,149 | 608 | -102.86388 | 35.779 | 298.15 | 0.636 | 15.039 | -4.484 |
I.Mef.T.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 70 | 34 | 4,705 | 857 | -105.98715 | 26.826 | 298.15 | 0.463 | 14.403 | -4.294 |
A.Q.C.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 51 | 26 | 1,119 | 236 | -83.21607 | 91.735 | 298.15 | 0.233 | 7.422 | -2.213 |
Y.Meq.W.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 4 | 85 | 47 | 3,857 | 2,590 | -136.45139 | 9.711 | 298.15 | 0.862 | 12.454 | -3.713 |
W.C.N.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 4 | 72 | 40 | 1,151 | 648 | -117.56813 | 21.653 | 298.15 | 0.715 | 8.994 | -2.681 |
MeS.L.MeT.N | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 64 | 31 | 2,747 | 505 | -100.76209 | 34.445 | 298.15 | 0.471 | 13.1 | -3.906 |
G.N.Mef.MeV | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 63 | 32 | 1,605 | 207 | -98.01932 | 36.203 | 298.15 | 0.393 | 12.275 | -3.66 |
MeT.S.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 54 | 26 | 1,139 | 93 | -84.77459 | 80.622 | 298.15 | 0.215 | 10.58 | -3.154 |
MeY.V.Men.Mew | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 84 | 44 | 3,729 | 509 | -131.06699 | 22.22 | 298.15 | 0.337 | 12.611 | -3.76 |
G.C.MeY.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 64 | 32 | 2,914 | 763 | -98.8441 | 11.212 | 298.15 | 0.801 | 13.649 | -4.069 |
MeF.P.p.Mew | CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 78 | 41 | 1,076 | 276 | -118.47251 | 22.041 | 298.15 | 0.657 | 10.944 | -3.263 |
L.Mew.Mew.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 100 | 53 | 5,834 | 2,189 | -150.86216 | 23.393 | 298.15 | 0.7 | 14.351 | -4.279 |
Y.Y.Y.a | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 41 | 1,574 | 597 | -120.87337 | 8.64 | 298.15 | 0.874 | 12.359 | -3.685 |
I.MeS.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 69 | 32 | 2,570 | 866 | -103.03008 | 30.502 | 298.15 | 0.32 | 11.755 | -3.505 |
p.Mef.N.Y | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 72 | 39 | 1,780 | 710 | -115.97762 | 16.062 | 298.15 | 1.045 | 11.498 | -3.428 |
S.Y.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 3,597 | 1,797 | -102.91207 | 6.71 | 298.15 | 0.826 | 13.872 | -4.136 |
MeC.f.MeC.MeW | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1CS | 4 | 75 | 40 | 4,497 | 1,466 | -117.48138 | 28.33 | 298.15 | 0.872 | 13.153 | -3.922 |
MeF.I.G.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 66 | 33 | 1,596 | 247 | -101.18429 | 47.563 | 298.15 | 0.346 | 11.952 | -3.563 |
Mey.Men.A.Men | C[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)N(C)C1=O | 4 | 68 | 36 | 1,581 | 169 | -111.76228 | 25.87 | 298.15 | 0.297 | 11.942 | -3.561 |
N.N.y.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 34 | 305 | 215 | -106.32714 | 29.998 | 298.15 | 0.532 | 5.553 | -1.656 |
S.Q.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 1,714 | 726 | -106.16719 | 19.962 | 298.15 | 1.058 | 10.611 | -3.164 |
C.F.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 27 | 372 | 115 | -82.10704 | 22.495 | 298.15 | 0.502 | 9.74 | -2.904 |
P.Mei.Men.F | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 73 | 36 | 2,003 | 128 | -109.68566 | 40.813 | 298.15 | 0.345 | 11.853 | -3.534 |
F.V.Q.w | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 41 | 2,028 | 943 | -120.65759 | 10.777 | 298.15 | 0.592 | 11.642 | -3.471 |
Mec.MeG.MeA.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 56 | 26 | 1,921 | 56 | -83.04928 | 47.006 | 298.15 | 0.208 | 13.2 | -3.935 |
I.MeA.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 78 | 37 | 5,559 | 1,156 | -111.93632 | 24.052 | 298.15 | 0.427 | 14.707 | -4.385 |
MeA.f.f.y | 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 | 74 | 40 | 2,503 | 643 | -115.88094 | 15.081 | 298.15 | 0.614 | 13.237 | -3.947 |
Meq.W.Q.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 4 | 75 | 40 | 1,586 | 695 | -122.6629 | 37.944 | 298.15 | 0.933 | 9.417 | -2.808 |
F.A.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 56 | 28 | 812 | 157 | -85.19429 | 28.079 | 298.15 | 0.475 | 11.116 | -3.314 |
W.Mew.i.C | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 81 | 43 | 2,183 | 828 | -125.14723 | 19.288 | 298.15 | 0.843 | 11.721 | -3.495 |
L.T.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 5,871 | 2,075 | -103.03521 | 21.199 | 298.15 | 0.935 | 13.442 | -4.008 |
MeS.Mev.Mev.Mec | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 66 | 30 | 2,568 | 152 | -96.60687 | 80.206 | 298.15 | 0.268 | 13.035 | -3.886 |
V.G.P.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 48 | 24 | 212 | 51 | -76.52891 | 61.167 | 298.15 | 0.486 | 6.97 | -2.078 |
S.P.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 60 | 32 | 1,320 | 694 | -99.55943 | 9.312 | 298.15 | 1.022 | 10.896 | -3.249 |
P.L.G.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 486 | 156 | -85.29417 | 44.871 | 298.15 | 0.727 | 8.391 | -2.502 |
Mew.Q.P.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 80 | 40 | 4,888 | 1,790 | -120.58547 | 16.811 | 298.15 | 0.756 | 13.632 | -4.064 |
W.Y.Mel.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 91 | 49 | 6,582 | 3,716 | -140.86834 | 13.214 | 298.15 | 0.821 | 12.815 | -3.821 |
I.C.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 1,636 | 536 | -76.79436 | 3.627 | 298.15 | 0.741 | 12.269 | -3.658 |
F.Q.S.MeN | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 4 | 65 | 35 | 826 | 393 | -108.5802 | 43.391 | 298.15 | 0.672 | 7.471 | -2.227 |
MeL.W.MeW.T | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 87 | 45 | 4,180 | 1,452 | -132.29941 | 31.808 | 298.15 | 0.475 | 12.756 | -3.803 |
N.L.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,705 | 1,055 | -111.7622 | 19.491 | 298.15 | 0.641 | 10.902 | -3.25 |
G.I.MeN.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 62 | 29 | 2,870 | 494 | -92.63216 | 20.347 | 298.15 | 0.596 | 13.626 | -4.063 |
F.w.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 1,283 | 681 | -104.73972 | 7.177 | 298.15 | 0.936 | 11.927 | -3.556 |
N.y.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 65 | 34 | 2,062 | 683 | -104.26021 | 7.893 | 298.15 | 0.635 | 11.716 | -3.493 |
Mev.F.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 33 | 1,891 | 113 | -100.02076 | 27.786 | 298.15 | 0.469 | 13.356 | -3.982 |
a.MeV.MeV.G | CC(C)[C@H]1C(=O)NCC(=O)N[C@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 55 | 25 | 1,558 | 27 | -79.80406 | 49.971 | 298.15 | 0.064 | 12.795 | -3.815 |
MeQ.T.Q.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 38 | 1,782 | 1,122 | -118.99363 | 17.929 | 298.15 | 0.741 | 10.472 | -3.122 |
C.V.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 68 | 30 | 4,643 | 1,060 | -95.71904 | 18.914 | 298.15 | 0.589 | 14.097 | -4.203 |
y.V.W.C | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 2,476 | 1,337 | -115.15188 | 8.704 | 298.15 | 0.8 | 12.909 | -3.849 |
G.Y.F.Mew | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 75 | 42 | 2,594 | 1,225 | -120.45126 | 5.393 | 298.15 | 0.83 | 13.343 | -3.978 |
V.s.A.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC1=O | 4 | 57 | 29 | 935 | 199 | -89.26236 | 40.838 | 298.15 | 0.445 | 10.439 | -3.112 |
V.T.Q.Q | CC(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 | 64 | 32 | 686 | 240 | -103.20287 | 67.425 | 298.15 | 0.396 | 8.655 | -2.58 |
Mel.t.V.Meq | CC(C)C[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 33 | 2,985 | 684 | -106.2017 | 47.628 | 298.15 | 0.247 | 12.21 | -3.64 |
C.P.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 1,006 | 533 | -85.29342 | 26.276 | 298.15 | 1.043 | 9.706 | -2.894 |
A.F.Q.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 32 | 909 | 239 | -98.92562 | 40.747 | 298.15 | 0.494 | 9.181 | -2.737 |
V.C.MeT.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 1,812 | 231 | -89.27892 | 55.441 | 298.15 | 0.734 | 11.005 | -3.281 |
N.G.Y.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 49 | 28 | 184 | 126 | -86.26337 | 13.638 | 298.15 | 0.712 | 7.724 | -2.303 |
T.q.G.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 62 | 33 | 2,184 | 825 | -102.99745 | 10.294 | 298.15 | 0.783 | 12.234 | -3.647 |
T.P.P.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 29 | 243 | 103 | -91.51691 | 13.514 | 298.15 | 0.368 | 7.394 | -2.205 |
F.L.l.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 82 | 41 | 3,943 | 1,815 | -120.49591 | 12.741 | 298.15 | 0.613 | 14.666 | -4.373 |
MeS.T.f.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 72 | 38 | 2,279 | 618 | -115.4509 | 14.379 | 298.15 | 0.509 | 13.157 | -3.923 |
MeV.P.G.Q | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 57 | 28 | 977 | 139 | -88.45614 | 23.865 | 298.15 | 0.762 | 11.874 | -3.54 |
Q.Mev.Met.s | CC(C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 64 | 31 | 1,687 | 163 | -100.76617 | 85.271 | 298.15 | 0.278 | 10.566 | -3.15 |
F.W.T.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 80 | 41 | 4,514 | 1,751 | -121.38843 | 9.069 | 298.15 | 0.521 | 14.162 | -4.222 |
P.Y.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 526 | 359 | -104.344 | 23.832 | 298.15 | 1.01 | 7.612 | -2.27 |
A.Y.Y.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 586 | 226 | -98.73825 | 17.352 | 298.15 | 0.718 | 9.752 | -2.907 |
Mev.L.P.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 31 | 3,136 | 114 | -97.80376 | 44.594 | 298.15 | 0.536 | 13.527 | -4.033 |
P.L.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 69 | 31 | 3,707 | 539 | -98.69938 | 20.796 | 298.15 | 0.588 | 13.793 | -4.112 |
Q.Meq.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 34 | 1,758 | 586 | -109.52813 | 43.347 | 298.15 | 0.4 | 10.689 | -3.187 |
L.Q.MeC.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 2,917 | 793 | -92.71658 | 30.427 | 298.15 | 0.594 | 12.124 | -3.615 |
Mey.Mey.Mec.MeG | CN1CC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C1=O | 4 | 72 | 38 | 3,636 | 568 | -114.64616 | 13.496 | 298.15 | 0.804 | 14.479 | -4.317 |
Met.MeA.MeY.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 73 | 35 | 3,997 | 651 | -109.16702 | 40.791 | 298.15 | 0.322 | 13.162 | -3.924 |
MeV.V.Mey.Mey | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 83 | 41 | 5,296 | 504 | -124.06657 | 51.967 | 298.15 | 0.584 | 13.054 | -3.892 |
L.F.W.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 83 | 44 | 1,761 | 797 | -125.88422 | 16.244 | 298.15 | 0.843 | 12.478 | -3.72 |
Y.G.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 584 | 157 | -100.99446 | 34.755 | 298.15 | 0.374 | 10.331 | -3.08 |
MeN.MeN.P.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 72 | 39 | 968 | 317 | -117.58959 | 19.23 | 298.15 | 0.739 | 10.119 | -3.017 |
N.F.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 39 | 1,026 | 678 | -116.23945 | 17.458 | 298.15 | 0.681 | 8.505 | -2.536 |
Mel.Q.i.n | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 72 | 34 | 2,933 | 946 | -108.63248 | 32.808 | 298.15 | 0.478 | 11.775 | -3.511 |
Mei.W.F.s | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N1C | 4 | 77 | 40 | 2,894 | 1,056 | -118.21941 | 35.245 | 298.15 | 0.825 | 12.352 | -3.683 |
I.I.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 79 | 33 | 6,018 | 1,162 | -105.13875 | 24.049 | 298.15 | 0.401 | 14.477 | -4.316 |
Mey.I.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 37 | 5,663 | 2,227 | -114.7654 | 9.905 | 298.15 | 0.619 | 14.084 | -4.199 |
MeI.Mec.MeI.Y | CC[C@H](C)[C@H]1C(=O)N(C)[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 | 79 | 37 | 5,816 | 1,409 | -114.67501 | 17.923 | 298.15 | 0.508 | 14.207 | -4.236 |
V.l.A.S | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 1,238 | 134 | -83.87652 | 31.128 | 298.15 | 0.433 | 12.259 | -3.655 |
S.MeG.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 4 | 50 | 24 | 1,051 | 126 | -77.53598 | 37.943 | 298.15 | 0.403 | 11.594 | -3.457 |
I.P.P.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 998 | 190 | -99.00586 | 28.997 | 298.15 | 0.868 | 11.11 | -3.313 |
L.y.W.a | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 2,995 | 918 | -115.07649 | 8.634 | 298.15 | 0.748 | 14.314 | -4.268 |
I.I.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 77 | 35 | 4,399 | 924 | -107.36233 | 22.492 | 298.15 | 0.628 | 14.642 | -4.365 |
W.MeG.P.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N2CCC[C@H]2C(=O)N1C | 4 | 65 | 34 | 1,548 | 295 | -102.33 | 9.515 | 298.15 | 0.581 | 13.306 | -3.967 |
I.MeV.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 78 | 36 | 5,105 | 947 | -111.44236 | 26.549 | 298.15 | 0.468 | 14.631 | -4.362 |
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