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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.L.Meq.G.Mew | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 90 | 46 | 3,744 | 1,448 | -140.93439 | 12.825 | 298.15 | 0.648 | 11.988 | -3.574 |
MeI.MeL.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 44 | 10,306 | 2,621 | -137.02223 | 12.292 | 298.15 | 0.665 | 16.47 | -4.91 |
S.p.Meq.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 45 | 3,141 | 1,800 | -137.49419 | 14.346 | 298.15 | 0.693 | 12.724 | -3.794 |
C.Mew.A.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 5 | 78 | 40 | 5,045 | 2,649 | -122.5857 | 9.845 | 298.15 | 0.883 | 14.371 | -4.285 |
Meq.w.Y.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 95 | 50 | 1,879 | 827 | -151.14421 | 47.423 | 298.15 | 0.295 | 11.198 | -3.339 |
l.S.C.C.Meq | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,146 | 447 | -116.03537 | 23.567 | 298.15 | 0.624 | 10.588 | -3.157 |
C.MeY.N.Q.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 86 | 47 | 1,068 | 494 | -142.7442 | 24.184 | 298.15 | 0.77 | 10.336 | -3.082 |
N.MeF.C.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 45 | 2,433 | 871 | -135.3299 | 17.798 | 298.15 | 0.824 | 12.417 | -3.702 |
W.Mel.w.Q.T | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 101 | 53 | 2,509 | 566 | -157.97902 | 37.936 | 298.15 | 0.632 | 12.769 | -3.807 |
W.N.L.F.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 46 | 1,806 | 857 | -136.66277 | 33.332 | 298.15 | 0.634 | 11.532 | -3.438 |
q.MeL.P.C.N | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 78 | 39 | 1,708 | 514 | -123.71297 | 12.849 | 298.15 | 0.518 | 11.658 | -3.476 |
Mes.Q.I.G.A | 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)NC(=O)CNC1=O | 5 | 67 | 33 | 3,600 | 1,222 | -106.36916 | 6.203 | 298.15 | 0.445 | 13.064 | -3.895 |
MeN.W.A.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 91 | 48 | 2,191 | 818 | -143.90873 | 28.361 | 298.15 | 0.402 | 12.316 | -3.672 |
Q.F.MeL.T.Met | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 44 | 6,777 | 2,941 | -137.99605 | 15.456 | 298.15 | 0.66 | 13.933 | -4.154 |
L.C.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 36 | 2,692 | 905 | -113.88364 | 63.054 | 298.15 | 0.292 | 10.765 | -3.21 |
V.w.w.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 56 | 1,435 | 520 | -161.44636 | 26.69 | 298.15 | 0.475 | 11.022 | -3.286 |
C.I.G.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 65 | 33 | 1,565 | 1,046 | -105.63141 | 19.25 | 298.15 | 0.82 | 10.388 | -3.097 |
A.L.N.MeG.Mew | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 41 | 2,750 | 606 | -124.94079 | 36.73 | 298.15 | 0.543 | 12.746 | -3.8 |
Mey.T.C.MeF.N | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 46 | 2,387 | 921 | -140.31082 | 24.072 | 298.15 | 0.585 | 12.061 | -3.596 |
I.MeT.MeT.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 78 | 38 | 3,081 | 783 | -124.0053 | 14.09 | 298.15 | 0.228 | 12.682 | -3.781 |
Q.W.MeQ.W.Q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 5 | 102 | 56 | 1,373 | 852 | -166.89876 | 17.206 | 298.15 | 1.205 | 9.717 | -2.897 |
n.F.l.MeN.P | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 84 | 43 | 2,818 | 1,406 | -132.17974 | 17.452 | 298.15 | 0.757 | 12.889 | -3.843 |
F.G.F.G.P | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)N1 | 5 | 68 | 37 | 381 | 231 | -108.74533 | 30.235 | 298.15 | 0.846 | 7.962 | -2.374 |
Q.N.L.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 1,231 | 541 | -143.76955 | 16.023 | 298.15 | 0.623 | 11.465 | -3.418 |
L.P.I.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 43 | 4,844 | 1,784 | -132.76847 | 23.514 | 298.15 | 0.557 | 13.926 | -4.152 |
V.Q.F.Y.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 1,514 | 702 | -145.8264 | 31.799 | 298.15 | 0.671 | 11.071 | -3.301 |
G.Y.P.Mef.C | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 76 | 41 | 1,560 | 659 | -122.40376 | 7.205 | 298.15 | 0.922 | 12.176 | -3.63 |
T.L.Q.G.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 811 | 335 | -113.61299 | 39.809 | 298.15 | 0.151 | 10.715 | -3.195 |
A.G.MeQ.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](C)NC1=O | 5 | 67 | 34 | 779 | 123 | -108.80987 | 61.338 | 298.15 | 0.247 | 9.611 | -2.866 |
V.MeN.C.MeN.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 85 | 45 | 2,860 | 1,435 | -137.84678 | 63.121 | 298.15 | 0.587 | 10.906 | -3.252 |
A.W.I.Mes.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 87 | 45 | 3,810 | 2,232 | -134.22739 | 19.383 | 298.15 | 0.668 | 12.669 | -3.777 |
G.Mec.Y.MeV.Mec | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 75 | 38 | 4,062 | 1,343 | -118.10234 | 18.346 | 298.15 | 0.587 | 13.958 | -4.162 |
L.c.N.G.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 62 | 32 | 1,179 | 889 | -102.46685 | 30.881 | 298.15 | 0.848 | 9.54 | -2.844 |
Y.V.p.Men.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 89 | 47 | 2,704 | 769 | -142.40602 | 13.48 | 298.15 | 0.644 | 13.083 | -3.901 |
c.V.t.F.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]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 83 | 40 | 4,773 | 2,070 | -124.34943 | 11.523 | 298.15 | 0.576 | 13.161 | -3.924 |
A.P.T.A.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 59 | 30 | 386 | 56 | -95.78704 | 43.164 | 298.15 | 0.554 | 9.374 | -2.795 |
Meq.T.C.Meq.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)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 45 | 2,901 | 1,556 | -141.41857 | 21.213 | 298.15 | 0.932 | 11.944 | -3.561 |
F.N.P.V.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 335 | 74 | -121.51784 | 39.069 | 298.15 | 0.267 | 8.14 | -2.427 |
W.i.F.F.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 107 | 58 | 5,244 | 3,168 | -164.51939 | 9.44 | 298.15 | 0.551 | 13.149 | -3.92 |
W.Q.MeY.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 2,943 | 1,616 | -156.73616 | 17.507 | 298.15 | 0.613 | 11.361 | -3.387 |
N.V.C.P.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 62 | 32 | 535 | 218 | -101.37893 | 21.083 | 298.15 | 0.763 | 9.516 | -2.837 |
P.y.MeC.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 42 | 3,187 | 1,546 | -129.68688 | 17.568 | 298.15 | 0.545 | 11.671 | -3.48 |
A.MeV.y.P.T | CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 78 | 39 | 2,180 | 496 | -121.00768 | 35.289 | 298.15 | 0.525 | 11.922 | -3.554 |
Men.i.A.c.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 79 | 37 | 8,373 | 3,014 | -118.21777 | 22.051 | 298.15 | 0.777 | 15.05 | -4.487 |
T.MeC.q.Mei.Y | CC[C@@H](C)[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](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 88 | 44 | 5,465 | 1,636 | -138.08893 | 13.535 | 298.15 | 0.987 | 13.233 | -3.945 |
G.Q.V.Y.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 38 | 1,018 | 617 | -118.18748 | 21.816 | 298.15 | 0.483 | 9.216 | -2.748 |
T.N.MeW.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 46 | 689 | 257 | -142.74331 | 62.816 | 298.15 | 0.537 | 9.195 | -2.741 |
A.P.MeY.N.y | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 45 | 2,690 | 1,103 | -136.06384 | 13.55 | 298.15 | 0.765 | 12.848 | -3.831 |
Mev.Y.P.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 80 | 39 | 3,630 | 500 | -120.10523 | 44.312 | 298.15 | 0.792 | 12.266 | -3.657 |
i.Mey.A.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)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 89 | 43 | 4,102 | 697 | -133.94074 | 32.425 | 298.15 | 0.364 | 13.312 | -3.969 |
s.I.Y.P.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 40 | 1,759 | 724 | -123.15553 | 15.772 | 298.15 | 0.842 | 11.252 | -3.355 |
V.V.V.A.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 40 | 2,603 | 711 | -121.61496 | 24.654 | 298.15 | 0.274 | 11.301 | -3.369 |
L.Q.N.Q.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 42 | 2,937 | 950 | -134.30245 | 67.62 | 298.15 | 0.234 | 12.463 | -3.716 |
C.MeQ.Mev.N.MeV | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 83 | 40 | 5,713 | 942 | -127.88652 | 34.649 | 298.15 | 0.693 | 13.254 | -3.952 |
I.A.S.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](CO)NC(=O)[C@H](C)NC1=O | 5 | 70 | 33 | 3,128 | 900 | -107.11079 | 34.654 | 298.15 | 0.58 | 12.631 | -3.766 |
N.P.Y.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 44 | 424 | 332 | -136.42725 | 31.89 | 298.15 | 0.985 | 6.948 | -2.071 |
Meq.Mey.C.A.p | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 79 | 41 | 4,285 | 1,310 | -126.67861 | 2.711 | 298.15 | 0.516 | 14.941 | -4.455 |
MeN.W.N.P.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 5 | 83 | 45 | 1,300 | 853 | -135.74425 | 6.122 | 298.15 | 0.889 | 10.71 | -3.193 |
C.N.C.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 40 | 4,714 | 2,547 | -123.68806 | 13.462 | 298.15 | 0.626 | 13.253 | -3.951 |
P.S.Q.F.MeT | 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)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 79 | 41 | 950 | 369 | -127.48534 | 30.116 | 298.15 | 0.55 | 9.844 | -2.935 |
Mec.G.Q.Q.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 74 | 37 | 1,234 | 440 | -118.3846 | 32.789 | 298.15 | 0.397 | 10.303 | -3.072 |
A.W.W.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 47 | 836 | 619 | -138.96963 | 14.069 | 298.15 | 1.067 | 9.653 | -2.878 |
A.P.T.V.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 33 | 721 | 128 | -106.10736 | 32.072 | 298.15 | 0.313 | 10.857 | -3.237 |
c.Men.l.Y.MeG | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 4,785 | 2,740 | -124.51885 | 17.013 | 298.15 | 0.797 | 13.217 | -3.941 |
MeV.C.Meq.MeF.Q | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 45 | 4,697 | 2,022 | -139.60459 | 58.786 | 298.15 | 0.529 | 11.694 | -3.487 |
Y.P.i.F.Y | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 95 | 50 | 3,322 | 1,739 | -147.62444 | 5.859 | 298.15 | 0.708 | 13.513 | -4.029 |
Q.I.Mew.Q.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 104 | 54 | 3,836 | 1,508 | -163.07276 | 9.445 | 298.15 | 0.335 | 13.872 | -4.136 |
W.Y.Mey.C.G | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 87 | 49 | 1,896 | 1,277 | -143.7891 | 9.001 | 298.15 | 0.794 | 11.309 | -3.372 |
MeV.MeT.MeV.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 97 | 44 | 5,125 | 514 | -136.92314 | 45.195 | 298.15 | 0.272 | 14.959 | -4.46 |
W.Q.I.p.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 91 | 46 | 2,581 | 1,369 | -140.66505 | 28.83 | 298.15 | 0.372 | 11.276 | -3.362 |
t.G.Q.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 72 | 39 | 176 | 51 | -119.51267 | 69.456 | 298.15 | 0.475 | 6.68 | -1.992 |
V.Mei.s.G.MeG | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)NCC(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 66 | 31 | 3,118 | 493 | -99.87269 | 46.063 | 298.15 | 0.279 | 12.905 | -3.848 |
MeV.Q.C.V.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 44 | 4,922 | 2,054 | -134.52219 | 15.256 | 298.15 | 0.603 | 12.927 | -3.854 |
Men.f.T.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 80 | 40 | 2,237 | 338 | -124.43467 | 15.324 | 298.15 | 0.282 | 13.493 | -4.023 |
P.T.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 34 | 718 | 209 | -108.53339 | 35.344 | 298.15 | 0.421 | 9.946 | -2.965 |
L.MeC.y.W.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 102 | 55 | 5,385 | 3,071 | -160.12319 | 8.392 | 298.15 | 1.004 | 13.219 | -3.941 |
a.V.L.V.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 34 | 4,122 | 997 | -108.48554 | 34.296 | 298.15 | 0.504 | 13.54 | -4.037 |
I.T.MeW.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 46 | 4,583 | 821 | -141.6744 | 18.563 | 298.15 | 0.511 | 13.402 | -3.996 |
L.I.A.MeS.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 35 | 2,136 | 159 | -111.53471 | 42.416 | 298.15 | 0.381 | 13.345 | -3.979 |
Y.P.Y.P.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12 | 5 | 84 | 45 | 958 | 455 | -133.88864 | 9.216 | 298.15 | 1.063 | 10.479 | -3.124 |
S.S.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 33 | 1,121 | 199 | -107.1122 | 83.345 | 298.15 | 0.189 | 10.454 | -3.117 |
A.I.N.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 1,615 | 664 | -129.00748 | 43.626 | 298.15 | 0.505 | 11.66 | -3.476 |
W.L.T.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 51 | 2,163 | 869 | -151.47796 | 51.9 | 298.15 | 0.279 | 12.867 | -3.836 |
MeV.V.I.V.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 37 | 3,969 | 663 | -118.87653 | 63.818 | 298.15 | 0.416 | 12.121 | -3.614 |
W.G.Y.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 41 | 1,352 | 990 | -122.47121 | 6.608 | 298.15 | 1.056 | 11.119 | -3.315 |
MeQ.L.MeG.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C1=O | 5 | 90 | 46 | 2,678 | 765 | -140.93769 | 61.775 | 298.15 | 0.472 | 11.263 | -3.358 |
V.I.S.T.T | 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]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 35 | 1,275 | 213 | -114.3461 | 77.469 | 298.15 | 0.25 | 10.587 | -3.157 |
W.T.F.N.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 49 | 415 | 221 | -147.22641 | 15.444 | 298.15 | 0.423 | 8.688 | -2.59 |
S.P.N.S.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 64 | 34 | 164 | 158 | -108.41572 | 27.984 | 298.15 | 0.808 | 5.238 | -1.562 |
P.C.MeN.Q.Q | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 76 | 40 | 366 | 201 | -127.03976 | 70.122 | 298.15 | 0.654 | 5.08 | -1.515 |
F.C.P.V.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 593 | 180 | -109.77234 | 64.919 | 298.15 | 0.37 | 8.714 | -2.598 |
N.Mef.S.Mef.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 5 | 85 | 46 | 1,212 | 437 | -139.48154 | 3.662 | 298.15 | 0.665 | 10.982 | -3.274 |
N.P.l.C.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 38 | 6,410 | 3,210 | -120.3798 | 9.821 | 298.15 | 0.811 | 13.866 | -4.134 |
Q.F.P.S.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 45 | 670 | 456 | -136.05527 | 21.45 | 298.15 | 0.875 | 8.745 | -2.607 |
P.I.q.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 68 | 34 | 945 | 472 | -107.71273 | 27.105 | 298.15 | 0.747 | 9.46 | -2.821 |
Meq.L.Q.G.G | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 35 | 1,407 | 565 | -111.96941 | 44.165 | 298.15 | 0.694 | 10.494 | -3.129 |
T.Mey.V.Y.T | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 46 | 2,180 | 1,021 | -141.88064 | 23.239 | 298.15 | 0.332 | 12.072 | -3.599 |
G.V.p.p.T | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 65 | 32 | 1,200 | 222 | -101.02992 | 27.208 | 298.15 | 0.677 | 10.703 | -3.191 |
MeV.a.C.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 34 | 2,696 | 354 | -107.55026 | 43.398 | 298.15 | 0.691 | 11.808 | -3.52 |
L.w.Mes.MeN.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,159 | 684 | -129.00704 | 26.566 | 298.15 | 0.591 | 13.134 | -3.916 |
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