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.Mei.A.y.l | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 88 | 41 | 5,265 | 1,651 | -127.44933 | 29.403 | 298.15 | 0.354 | 13.731 | -4.094 |
P.T.Mes.Y.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 83 | 43 | 3,121 | 1,424 | -134.73118 | 18.298 | 298.15 | 0.827 | 12.835 | -3.827 |
A.C.F.C.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 34 | 1,696 | 1,166 | -104.6043 | 16.082 | 298.15 | 0.886 | 10.161 | -3.029 |
C.Q.G.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 3,441 | 2,319 | -121.35363 | 13.618 | 298.15 | 0.906 | 11.758 | -3.506 |
G.w.T.Y.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 52 | 2,201 | 1,283 | -151.43861 | 8.618 | 298.15 | 0.604 | 12.516 | -3.732 |
MeN.Mel.Y.F.Q | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 97 | 50 | 2,079 | 825 | -152.16794 | 62.56 | 298.15 | 0.4 | 11.141 | -3.322 |
C.W.Mev.S.A | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 75 | 39 | 1,802 | 801 | -119.42018 | 23.7 | 298.15 | 0.684 | 11.376 | -3.392 |
L.W.MeG.P.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 39 | 1,909 | 555 | -117.43626 | 50.658 | 298.15 | 0.335 | 10.319 | -3.077 |
I.P.G.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 34 | 2,289 | 475 | -108.36943 | 17.006 | 298.15 | 0.427 | 12.374 | -3.689 |
A.L.L.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 37 | 5,621 | 2,299 | -118.14191 | 40.461 | 298.15 | 0.592 | 13.893 | -4.142 |
N.P.I.N.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 39 | 2,255 | 972 | -123.6311 | 23.747 | 298.15 | 0.549 | 12.073 | -3.6 |
L.P.T.T.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 1,137 | 241 | -124.16356 | 20.98 | 298.15 | 0.398 | 12.163 | -3.626 |
C.Met.Y.S.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 77 | 41 | 1,309 | 674 | -129.48774 | 21.276 | 298.15 | 0.599 | 10.017 | -2.987 |
L.T.N.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 1,475 | 762 | -129.40686 | 24.816 | 298.15 | 0.637 | 10.852 | -3.236 |
A.t.N.G.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 56 | 30 | 381 | 145 | -97.77348 | 80.631 | 298.15 | 0.415 | 6.184 | -1.844 |
I.N.V.P.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 34 | 795 | 187 | -107.63061 | 38.708 | 298.15 | 0.406 | 11.627 | -3.467 |
n.L.C.W.F | 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](CS)NC1=O | 5 | 88 | 47 | 3,616 | 2,731 | -139.90838 | 9.343 | 298.15 | 0.939 | 12.22 | -3.644 |
F.I.Y.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 50 | 1,925 | 1,275 | -147.62243 | 8.721 | 298.15 | 0.766 | 12.789 | -3.813 |
V.MeS.V.F.q | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 2,611 | 1,100 | -127.6 | 53.762 | 298.15 | 0.326 | 11.099 | -3.309 |
L.MeL.Met.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 85 | 38 | 6,307 | 1,793 | -122.12855 | 14.925 | 298.15 | 0.566 | 15.222 | -4.538 |
Mes.Y.L.Mes.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 79 | 40 | 2,607 | 800 | -126.96993 | 12.544 | 298.15 | 0.626 | 13.543 | -4.038 |
N.A.Men.Q.MeT | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 75 | 39 | 1,671 | 296 | -125.70433 | 5.113 | 298.15 | 0.41 | 13.016 | -3.881 |
MeT.W.Met.Mec.N | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 86 | 45 | 3,456 | 1,412 | -139.48187 | 17.719 | 298.15 | 0.455 | 12.335 | -3.678 |
l.P.V.S.P | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 35 | 1,613 | 463 | -110.52847 | 46.656 | 298.15 | 0.592 | 11.098 | -3.309 |
MeI.G.y.y.Meq | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 91 | 47 | 3,483 | 1,083 | -143.4065 | 17.023 | 298.15 | 0.708 | 13.949 | -4.159 |
S.F.Q.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 40 | 2,043 | 1,458 | -124.50605 | 9.765 | 298.15 | 0.757 | 11.922 | -3.555 |
i.Y.Mei.i.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 41 | 8,112 | 3,272 | -127.4407 | 14.495 | 298.15 | 0.453 | 14.052 | -4.19 |
Mes.MeS.C.A.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 39 | 2,039 | 1,029 | -120.31424 | 27.235 | 298.15 | 0.582 | 10.925 | -3.257 |
MeT.Y.A.C.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 2,386 | 815 | -127.48072 | 10.033 | 298.15 | 0.527 | 13.645 | -4.068 |
Y.a.W.q.Mey | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)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 | 96 | 53 | 1,959 | 1,000 | -156.54641 | 15.498 | 298.15 | 0.721 | 11.215 | -3.344 |
P.p.S.P.G | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]12 | 5 | 60 | 31 | 235 | 234 | -96.84738 | 9.775 | 298.15 | 0.789 | 7.265 | -2.166 |
Y.W.P.MeY.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 99 | 53 | 3,788 | 1,726 | -155.3658 | 16.412 | 298.15 | 0.684 | 13.155 | -3.922 |
Q.T.Mec.Q.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 79 | 41 | 1,263 | 565 | -132.11989 | 42.555 | 298.15 | 0.681 | 10.292 | -3.069 |
Mei.MeV.n.F.I | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 94 | 44 | 4,827 | 847 | -136.19814 | 55.882 | 298.15 | 0.272 | 13.33 | -3.974 |
Q.Y.Men.N.MeS | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 5 | 83 | 45 | 3,363 | 1,818 | -141.49779 | 7.567 | 298.15 | 0.741 | 12.374 | -3.689 |
s.T.V.p.Y | 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]2CCCN2C1=O | 5 | 76 | 39 | 3,986 | 1,812 | -121.90434 | 12.956 | 298.15 | 1.225 | 13.256 | -3.952 |
P.L.P.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 80 | 37 | 2,638 | 918 | -114.95105 | 40.181 | 298.15 | 0.622 | 11.815 | -3.523 |
L.f.A.G.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 80 | 42 | 2,523 | 1,289 | -123.83327 | 33.483 | 298.15 | 0.823 | 12.101 | -3.608 |
Mel.S.i.P.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 86 | 41 | 5,510 | 2,752 | -126.42525 | 34.345 | 298.15 | 0.791 | 13.445 | -4.009 |
G.w.w.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 76 | 44 | 317 | 317 | -128.56762 | 21.429 | 298.15 | 0.918 | 6.136 | -1.83 |
G.L.P.S.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 31 | 672 | 312 | -99.76182 | 29.803 | 298.15 | 0.61 | 8.813 | -2.628 |
I.Mey.MeS.Mey.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 48 | 5,704 | 2,662 | -148.19659 | 21.141 | 298.15 | 0.658 | 14.04 | -4.186 |
q.MeG.MeL.Y.q | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)CC(=O)N1C | 5 | 87 | 44 | 3,025 | 1,220 | -137.27504 | 40.944 | 298.15 | 0.663 | 11.555 | -3.445 |
G.F.V.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 43 | 2,335 | 968 | -127.89762 | 14.986 | 298.15 | 0.472 | 12.231 | -3.647 |
Mel.n.Q.n.F | CC(C)C[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 45 | 1,523 | 374 | -139.69771 | 43.747 | 298.15 | 0.406 | 10.77 | -3.211 |
Met.P.MeV.Q.W | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 91 | 46 | 4,036 | 1,222 | -140.66284 | 23.445 | 298.15 | 0.726 | 12.999 | -3.876 |
L.F.F.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 100 | 53 | 2,923 | 1,324 | -154.71855 | 16.847 | 298.15 | 0.428 | 12.03 | -3.587 |
L.Y.A.Q.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 2,406 | 1,383 | -140.24351 | 8.203 | 298.15 | 0.486 | 11.171 | -3.331 |
T.Y.F.Y.Q | C[C@@H](O)[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](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 51 | 1,074 | 409 | -152.86585 | 12.101 | 298.15 | 0.548 | 12.169 | -3.628 |
P.T.P.L.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 37 | 2,195 | 293 | -116.8679 | 22.246 | 298.15 | 0.494 | 13.391 | -3.993 |
A.L.V.P.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 69 | 32 | 1,542 | 142 | -101.13832 | 38.007 | 298.15 | 0.294 | 12.528 | -3.735 |
N.S.n.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 532 | 185 | -122.53542 | 30.67 | 298.15 | 0.585 | 8.675 | -2.587 |
p.I.Met.f.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 81 | 40 | 1,657 | 561 | -124.15951 | 26.109 | 298.15 | 0.335 | 12.393 | -3.695 |
Y.C.Y.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 46 | 6,093 | 2,665 | -140.15655 | 12.794 | 298.15 | 0.913 | 14.413 | -4.297 |
Y.Q.MeL.A.MeC | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 84 | 42 | 4,515 | 1,836 | -130.85633 | 23.593 | 298.15 | 0.748 | 13.759 | -4.102 |
y.Q.C.MeV.MeY | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 92 | 48 | 1,617 | 551 | -146.65254 | 32.543 | 298.15 | 0.412 | 11.21 | -3.342 |
N.N.Mey.Q.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 83 | 45 | 525 | 255 | -139.59389 | 16.113 | 298.15 | 0.768 | 9.76 | -2.91 |
s.T.W.MeN.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 48 | 2,944 | 1,112 | -144.79384 | 29.634 | 298.15 | 0.583 | 11.97 | -3.569 |
T.L.Mew.C.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 92 | 48 | 2,475 | 1,467 | -144.7248 | 38.821 | 298.15 | 0.625 | 11.396 | -3.398 |
t.Mel.F.A.A | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 76 | 37 | 3,410 | 806 | -114.76954 | 14.715 | 298.15 | 0.434 | 13.806 | -4.116 |
Q.C.A.V.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 34 | 620 | 144 | -109.62762 | 82.21 | 298.15 | 0.269 | 10.02 | -2.987 |
V.A.MeL.MeL.T | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 84 | 37 | 5,178 | 550 | -118.88187 | 27.549 | 298.15 | 0.431 | 15.269 | -4.552 |
Mei.N.N.N.Mes | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 78 | 40 | 1,448 | 472 | -128.85826 | 46.805 | 298.15 | 0.455 | 10.845 | -3.233 |
S.L.Mev.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 78 | 35 | 3,462 | 622 | -112.54012 | 29.827 | 298.15 | 0.642 | 12.699 | -3.786 |
I.P.V.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 41 | 2,736 | 980 | -123.77102 | 38.996 | 298.15 | 0.426 | 11.839 | -3.53 |
T.N.T.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 40 | 656 | 247 | -124.32341 | 36.101 | 298.15 | 0.542 | 8.776 | -2.617 |
T.p.F.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 44 | 5,235 | 2,613 | -131.81614 | 12.425 | 298.15 | 0.869 | 13.668 | -4.075 |
P.V.Mei.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 90 | 39 | 5,818 | 617 | -123.30094 | 35.035 | 298.15 | 0.333 | 15.324 | -4.569 |
I.N.P.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 910 | 402 | -123.41882 | 22.241 | 298.15 | 0.697 | 10.564 | -3.15 |
y.y.F.W.MeG | CN1CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 5 | 96 | 54 | 2,789 | 1,634 | -155.4309 | 9.574 | 298.15 | 0.971 | 12.475 | -3.719 |
C.V.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 32 | 4,818 | 2,521 | -102.30453 | 9.655 | 298.15 | 0.794 | 13.613 | -4.059 |
Q.A.W.MeA.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 86 | 43 | 2,968 | 1,053 | -131.27576 | 46.367 | 298.15 | 0.419 | 12.945 | -3.859 |
Y.N.V.W.T | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 48 | 1,564 | 837 | -144.80885 | 28.717 | 298.15 | 0.377 | 10.428 | -3.109 |
L.t.MeL.W.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 95 | 45 | 5,840 | 2,404 | -138.34685 | 27.58 | 298.15 | 0.841 | 13.623 | -4.062 |
MeS.G.V.S.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 725 | 202 | -107.27383 | 39.126 | 298.15 | 0.306 | 9.361 | -2.791 |
Q.P.MeG.Q.P | CN1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C1=O | 5 | 72 | 37 | 117 | 45 | -116.2978 | 65.846 | 298.15 | 0.33 | 4.117 | -1.228 |
P.L.Q.C.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 37 | 2,626 | 1,194 | -117.21624 | 31.314 | 298.15 | 0.553 | 12.045 | -3.591 |
I.Q.N.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 798 | 146 | -115.22088 | 58.942 | 298.15 | 0.472 | 9.179 | -2.737 |
G.MeS.Mef.a.W | C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 42 | 2,288 | 909 | -124.72539 | 11.989 | 298.15 | 0.323 | 12.939 | -3.858 |
Q.Mew.V.V.Mec | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 45 | 3,917 | 2,207 | -137.68914 | 45.132 | 298.15 | 0.469 | 12.109 | -3.61 |
q.C.N.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 1,484 | 623 | -121.558 | 37.581 | 298.15 | 0.466 | 10.93 | -3.259 |
A.W.L.L.V | CC(C)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](CC(C)C)NC1=O | 5 | 88 | 42 | 4,825 | 2,161 | -127.94729 | 52.651 | 298.15 | 0.239 | 13.343 | -3.978 |
F.N.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 70 | 36 | 1,565 | 535 | -110.86503 | 31.622 | 298.15 | 0.595 | 11.886 | -3.544 |
Mew.W.Mef.P.MeC | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 102 | 55 | 3,016 | 1,105 | -158.2062 | 20.412 | 298.15 | 0.573 | 12.132 | -3.617 |
L.S.q.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 77 | 37 | 1,953 | 795 | -119.12263 | 49.845 | 298.15 | 0.634 | 11.024 | -3.287 |
Q.MeG.N.S.MeG | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CCC(N)=O)C1=O | 5 | 62 | 33 | 360 | 120 | -106.53973 | 62.35 | 298.15 | 0.332 | 6.418 | -1.913 |
G.T.I.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 33 | 986 | 460 | -106.45317 | 24.818 | 298.15 | 0.453 | 10.598 | -3.16 |
w.V.q.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 45 | 4,916 | 2,735 | -137.61292 | 53.21 | 298.15 | 0.287 | 13.199 | -3.935 |
Q.T.Men.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 39 | 1,921 | 246 | -126.44474 | 21.726 | 298.15 | 0.74 | 13.02 | -3.882 |
Q.G.W.G.MeY | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 79 | 44 | 1,942 | 1,403 | -131.23636 | 9.884 | 298.15 | 0.91 | 11.209 | -3.342 |
G.V.F.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 37 | 3,247 | 745 | -112.85717 | 17.602 | 298.15 | 0.497 | 13.107 | -3.908 |
MeW.L.Q.T.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 45 | 1,786 | 521 | -139.40618 | 46.705 | 298.15 | 0.593 | 11.056 | -3.296 |
Q.G.MeI.A.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 77 | 39 | 1,718 | 703 | -121.27347 | 45.957 | 298.15 | 0.468 | 11.432 | -3.409 |
A.G.A.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 5 | 63 | 31 | 2,239 | 343 | -99.13944 | 55.715 | 298.15 | 0.386 | 11.897 | -3.547 |
P.Mev.V.T.a | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 2,447 | 295 | -108.37562 | 33.856 | 298.15 | 0.352 | 12.627 | -3.765 |
c.N.F.i.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 3,544 | 2,303 | -132.1659 | 24.259 | 298.15 | 0.931 | 12.386 | -3.693 |
T.T.Met.s.S | C[C@H](O)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 67 | 34 | 2,190 | 974 | -112.9697 | 17.323 | 298.15 | 0.572 | 12.147 | -3.622 |
c.N.P.F.W | NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 46 | 839 | 640 | -135.73712 | 15.863 | 298.15 | 1.075 | 8.639 | -2.576 |
T.I.N.A.V | 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](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 2,053 | 567 | -112.70949 | 18.948 | 298.15 | 0.44 | 12.153 | -3.623 |
I.Q.Y.F.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 44 | 1,052 | 389 | -132.99694 | 24.739 | 298.15 | 0.709 | 11.616 | -3.463 |
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