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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
t.y.t.Q.y | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 47 | 1,520 | 847 | -145.21251 | 8.905 | 298.15 | 0.49 | 11.38 | -3.393 |
Y.Mev.f.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 43 | 4,600 | 1,080 | -129.66789 | 15.558 | 298.15 | 0.568 | 14.462 | -4.312 |
Mes.P.F.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 5 | 74 | 37 | 1,572 | 365 | -113.75889 | 12.668 | 298.15 | 0.491 | 12.921 | -3.852 |
A.V.C.P.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 65 | 32 | 649 | 83 | -102.12334 | 49.025 | 298.15 | 0.466 | 9.796 | -2.921 |
S.L.V.C.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 71 | 34 | 1,706 | 504 | -110.35974 | 50.704 | 298.15 | 0.343 | 10.879 | -3.244 |
L.W.L.W.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 51 | 6,583 | 4,152 | -151.4762 | 46.621 | 298.15 | 0.419 | 13.461 | -4.014 |
P.A.F.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 37 | 1,502 | 501 | -113.75406 | 25.082 | 298.15 | 0.636 | 11.757 | -3.505 |
L.A.T.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 1,708 | 384 | -110.28077 | 61.273 | 298.15 | 0.256 | 12.322 | -3.674 |
F.s.f.MeY.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 48 | 1,870 | 771 | -143.18664 | 24.1 | 298.15 | 0.461 | 11.372 | -3.391 |
C.I.T.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 34 | 1,734 | 926 | -110.43754 | 46.045 | 298.15 | 0.531 | 9.53 | -2.841 |
a.a.MeW.F.W | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC1=O | 5 | 91 | 50 | 2,356 | 1,236 | -143.29763 | 16.925 | 298.15 | 0.466 | 11.904 | -3.549 |
A.a.I.MeS.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 72 | 33 | 3,287 | 103 | -106.21652 | 46.706 | 298.15 | 0.171 | 14.383 | -4.288 |
Mel.Q.MeV.T.Mec | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 86 | 40 | 4,582 | 1,346 | -128.62147 | 31.739 | 298.15 | 0.571 | 12.772 | -3.808 |
y.MeG.Mel.a.Meq | CC(C)C[C@@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N1C | 5 | 83 | 41 | 4,780 | 1,324 | -127.60609 | 29.329 | 298.15 | 0.705 | 13.769 | -4.105 |
Q.W.F.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 97 | 52 | 1,587 | 604 | -151.5535 | 39.491 | 298.15 | 0.354 | 10.148 | -3.026 |
i.Mev.P.MeQ.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 92 | 44 | 5,306 | 1,894 | -135.18192 | 27.951 | 298.15 | 0.513 | 14.147 | -4.218 |
Mey.C.Y.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 73 | 40 | 1,804 | 714 | -121.15878 | 42.732 | 298.15 | 0.601 | 10.159 | -3.029 |
F.S.P.V.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 376 | 53 | -115.92023 | 63.053 | 298.15 | 0.403 | 8.006 | -2.387 |
G.MeT.Y.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 5 | 78 | 39 | 1,743 | 746 | -121.0067 | 46.115 | 298.15 | 0.394 | 11.361 | -3.387 |
MeN.Q.A.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 39 | 3,198 | 939 | -124.64052 | 41.708 | 298.15 | 0.352 | 12.564 | -3.746 |
f.Mel.f.C.C | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 84 | 43 | 7,192 | 4,538 | -128.9142 | 6.758 | 298.15 | 1.064 | 14.008 | -4.177 |
MeS.MeL.Q.W.Men | CC(C)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](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 94 | 48 | 2,396 | 708 | -148.16358 | 48.717 | 298.15 | 0.445 | 12.025 | -3.585 |
Mec.N.A.Mev.T | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 71 | 35 | 2,106 | 313 | -112.79149 | 68.05 | 298.15 | 0.27 | 11.551 | -3.444 |
Mef.G.MeF.W.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H]1Cc1ccccc1 | 5 | 98 | 54 | 3,251 | 1,516 | -154.51928 | 22.413 | 298.15 | 0.631 | 12.552 | -3.742 |
T.F.L.F.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 45 | 3,319 | 1,658 | -136.1537 | 23.967 | 298.15 | 0.736 | 12.365 | -3.687 |
MeC.G.T.Mel.MeC | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 71 | 34 | 4,130 | 1,441 | -109.53217 | 14.328 | 298.15 | 0.712 | 13.937 | -4.155 |
W.MeF.MeG.MeF.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 51 | 3,093 | 677 | -148.21911 | 19.87 | 298.15 | 0.443 | 14.149 | -4.219 |
A.C.Meq.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](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 89 | 48 | 1,927 | 1,060 | -143.98585 | 42.573 | 298.15 | 0.513 | 10.975 | -3.272 |
N.V.G.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 33 | 1,697 | 757 | -105.55271 | 28.569 | 298.15 | 0.728 | 11.234 | -3.35 |
I.C.Y.W.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 48 | 2,011 | 1,514 | -143.98435 | 13.8 | 298.15 | 0.873 | 11.429 | -3.407 |
MeV.Mec.T.A.Mec | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 71 | 34 | 2,538 | 539 | -109.54038 | 26.068 | 298.15 | 0.446 | 13.059 | -3.894 |
MeF.Y.L.T.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 97 | 50 | 4,237 | 1,418 | -148.62424 | 37.234 | 298.15 | 0.538 | 13.59 | -4.052 |
Y.MeI.W.W.MeQ | 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)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 111 | 59 | 4,073 | 2,125 | -172.86892 | 46.039 | 298.15 | 0.588 | 12.057 | -3.595 |
t.V.P.Y.C | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 3,172 | 1,061 | -121.08616 | 24.887 | 298.15 | 0.965 | 12.224 | -3.644 |
L.S.A.MeQ.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 43 | 2,263 | 1,064 | -132.17069 | 42.601 | 298.15 | 0.651 | 12.165 | -3.627 |
I.S.G.Q.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 68 | 34 | 736 | 241 | -108.52914 | 25.622 | 298.15 | 0.649 | 9.243 | -2.756 |
L.A.I.MeW.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 48 | 3,601 | 1,517 | -143.74673 | 58.244 | 298.15 | 0.392 | 12.009 | -3.58 |
Mel.Y.Y.MeW.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 110 | 56 | 17,321 | 8,486 | -165.87392 | 11.258 | 298.15 | 1.01 | 15.964 | -4.76 |
T.S.C.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 61 | 32 | 950 | 521 | -105.8174 | 32.287 | 298.15 | 0.52 | 7.854 | -2.342 |
G.MeA.Mei.W.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 85 | 41 | 3,495 | 1,235 | -124.77524 | 38.655 | 298.15 | 0.318 | 12.932 | -3.856 |
N.L.S.G.Mey | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 1,740 | 640 | -122.17491 | 24.248 | 298.15 | 0.576 | 11.29 | -3.366 |
MeI.V.MeT.q.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 86 | 40 | 3,562 | 582 | -127.53593 | 65.889 | 298.15 | 0.498 | 12.16 | -3.626 |
W.Q.F.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 87 | 46 | 1,392 | 616 | -136.66155 | 19.108 | 298.15 | 0.639 | 11.168 | -3.33 |
P.S.P.MeN.p | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H]1CC(N)=O | 5 | 70 | 36 | 292 | 146 | -112.84418 | 35.712 | 298.15 | 0.579 | 6.171 | -1.84 |
MeN.MeN.W.Q.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 5 | 86 | 47 | 1,298 | 568 | -144.34567 | 22.489 | 298.15 | 0.634 | 9.456 | -2.819 |
C.V.V.P.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 1,640 | 472 | -116.11039 | 27.942 | 298.15 | 0.351 | 10.88 | -3.244 |
F.T.l.V.Y | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 90 | 45 | 3,131 | 1,641 | -136.9036 | 54.935 | 298.15 | 0.472 | 12.208 | -3.64 |
N.Y.MeN.Y.C | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 5 | 84 | 47 | 1,350 | 944 | -143.64889 | 20.078 | 298.15 | 0.781 | 9.367 | -2.793 |
Y.C.W.C.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 5 | 78 | 44 | 696 | 634 | -131.31106 | 5.035 | 298.15 | 0.85 | 8.787 | -2.62 |
T.W.Y.A.a | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O | 5 | 79 | 43 | 1,421 | 672 | -128.8138 | 30.674 | 298.15 | 0.551 | 10.879 | -3.244 |
F.A.F.Mef.q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 48 | 1,193 | 400 | -140.6445 | 46.186 | 298.15 | 0.537 | 11.563 | -3.447 |
Y.i.F.Mei.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 101 | 48 | 15,900 | 6,863 | -145.50021 | 3.957 | 298.15 | 1.06 | 16.511 | -4.923 |
Y.Mel.G.C.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 40 | 7,880 | 2,642 | -124.3548 | 29.074 | 298.15 | 0.908 | 14.246 | -4.248 |
w.Y.F.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 106 | 54 | 7,569 | 4,097 | -158.63268 | 17.746 | 298.15 | 0.789 | 14.814 | -4.417 |
G.C.W.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 39 | 972 | 561 | -117.51293 | 46.032 | 298.15 | 0.639 | 8.046 | -2.399 |
V.I.Meq.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 103 | 53 | 3,259 | 1,476 | -157.07262 | 44.864 | 298.15 | 0.207 | 12.125 | -3.615 |
A.L.MeL.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 90 | 41 | 7,233 | 2,942 | -126.5337 | 24.293 | 298.15 | 0.497 | 14.926 | -4.45 |
A.G.P.MeG.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 58 | 29 | 999 | 101 | -92.53558 | 32.042 | 298.15 | 0.314 | 11.006 | -3.281 |
P.I.G.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 41 | 1,949 | 644 | -121.41082 | 15.061 | 298.15 | 0.73 | 12.157 | -3.624 |
W.A.Q.MeW.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 50 | 1,675 | 916 | -147.57371 | 78.631 | 298.15 | 0.337 | 10.333 | -3.081 |
w.f.c.Q.Mec | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 5 | 86 | 47 | 1,418 | 813 | -139.99442 | 21.382 | 298.15 | 1.034 | 10.085 | -3.007 |
V.F.A.Men.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 43 | 2,909 | 1,187 | -128.918 | 16.67 | 298.15 | 0.456 | 13.283 | -3.96 |
A.Y.F.W.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 46 | 2,171 | 1,492 | -133.29619 | 15.589 | 298.15 | 0.805 | 11.451 | -3.414 |
V.A.N.s.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 75 | 40 | 1,028 | 555 | -122.67134 | 34.796 | 298.15 | 0.431 | 10.086 | -3.007 |
F.C.G.MeS.a | C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 62 | 33 | 2,087 | 941 | -102.17605 | 20.146 | 298.15 | 0.777 | 11.165 | -3.329 |
S.A.I.T.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 2,186 | 930 | -119.74456 | 28.746 | 298.15 | 0.708 | 11.831 | -3.527 |
Mes.V.C.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 74 | 35 | 5,273 | 2,152 | -113.5205 | 22.521 | 298.15 | 0.662 | 13.022 | -3.883 |
P.S.l.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 36 | 3,404 | 1,090 | -113.69697 | 14.562 | 298.15 | 0.653 | 13.704 | -4.086 |
W.W.W.Y.Men | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 5 | 110 | 63 | 1,301 | 955 | -179.66909 | 24.945 | 298.15 | 0.948 | 9.492 | -2.83 |
C.MeN.Mew.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 85 | 44 | 3,045 | 1,139 | -135.42088 | 10.518 | 298.15 | 0.718 | 13.761 | -4.103 |
A.T.MeC.F.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 36 | 1,512 | 526 | -112.57873 | 20.933 | 298.15 | 0.443 | 10.978 | -3.273 |
P.T.L.F.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 41 | 2,026 | 568 | -126.4302 | 54.416 | 298.15 | 0.387 | 13.323 | -3.972 |
Met.V.C.V.MeC | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 35 | 3,819 | 977 | -112.70951 | 20.691 | 298.15 | 0.569 | 13.464 | -4.014 |
G.MeC.S.V.F | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 68 | 35 | 2,177 | 775 | -108.50934 | 37.218 | 298.15 | 0.642 | 10.931 | -3.259 |
L.W.Mev.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 46 | 4,946 | 1,714 | -140.77725 | 42.736 | 298.15 | 0.361 | 12.511 | -3.73 |
C.P.N.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,955 | 1,376 | -130.34417 | 8.312 | 298.15 | 0.934 | 12.437 | -3.708 |
V.W.MeW.Q.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 2,738 | 1,318 | -152.89557 | 12.702 | 298.15 | 0.782 | 12.768 | -3.807 |
F.F.N.Y.G | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 46 | 3,039 | 2,070 | -135.21398 | 7.616 | 298.15 | 1.077 | 12.855 | -3.833 |
Q.N.W.S.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 44 | 191 | 191 | -134.49595 | 22.937 | 298.15 | 0.578 | 4.863 | -1.45 |
W.MeN.f.l.MeA | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 5 | 93 | 48 | 2,686 | 1,313 | -142.99411 | 48.124 | 298.15 | 0.275 | 12.255 | -3.654 |
S.Mew.V.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 90 | 46 | 2,661 | 1,114 | -137.39944 | 41.16 | 298.15 | 0.315 | 12.15 | -3.622 |
I.Men.C.MeT.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 75 | 37 | 3,796 | 1,480 | -119.19924 | 36.785 | 298.15 | 0.736 | 11.983 | -3.573 |
Q.G.I.V.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 34 | 559 | 157 | -109.54189 | 75.401 | 298.15 | 0.198 | 8.873 | -2.645 |
A.MeQ.V.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 4,439 | 1,610 | -115.05756 | 26.671 | 298.15 | 0.714 | 12.852 | -3.832 |
MeW.A.L.G.MeN | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 80 | 41 | 2,440 | 530 | -124.94048 | 14.656 | 298.15 | 0.363 | 14.149 | -4.218 |
MeY.MeY.L.q.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 91 | 47 | 2,475 | 1,179 | -143.40698 | 16.755 | 298.15 | 0.539 | 12.469 | -3.718 |
L.i.L.Men.Mey | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 98 | 46 | 6,652 | 2,271 | -143.44276 | 52.441 | 298.15 | 0.321 | 14.751 | -4.398 |
N.V.Men.Mel.T | CC(C)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](C(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 83 | 40 | 2,931 | 482 | -128.70336 | 57.252 | 298.15 | 0.277 | 12.646 | -3.77 |
Q.P.L.V.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 1,475 | 260 | -120.30472 | 61.156 | 298.15 | 0.187 | 11.144 | -3.323 |
n.A.T.T.N | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 66 | 35 | 391 | 76 | -113.77938 | 48.779 | 298.15 | 0.402 | 8.82 | -2.63 |
MeC.a.V.G.Q | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 64 | 32 | 1,393 | 218 | -102.39494 | 27.905 | 298.15 | 0.52 | 10.97 | -3.271 |
W.G.P.C.W | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 80 | 45 | 760 | 754 | -130.64612 | 15.388 | 298.15 | 1.377 | 8.335 | -2.485 |
N.MeT.MeT.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 38 | 2,037 | 258 | -124.01205 | 41.005 | 298.15 | 0.436 | 12.44 | -3.709 |
Q.W.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 38 | 1,355 | 937 | -115.51879 | 10.003 | 298.15 | 0.845 | 9.589 | -2.859 |
V.G.F.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 67 | 35 | 826 | 327 | -107.69773 | 56.363 | 298.15 | 0.64 | 9.024 | -2.691 |
N.N.Y.T.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 80 | 43 | 542 | 187 | -135.90977 | 33.467 | 298.15 | 0.312 | 10.386 | -3.097 |
N.L.MeV.MeN.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 86 | 42 | 2,788 | 328 | -134.29607 | 46.227 | 298.15 | 0.435 | 12.359 | -3.685 |
MeA.t.MeA.w.T | C[C@H](O)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C1=O | 5 | 78 | 40 | 1,531 | 342 | -123.41387 | 80.684 | 298.15 | 0.107 | 11.428 | -3.407 |
N.L.S.MeL.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 80 | 38 | 5,402 | 1,872 | -123.1061 | 22.006 | 298.15 | 0.718 | 13.661 | -4.073 |
N.G.Y.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 43 | 1,795 | 1,019 | -130.74065 | 26.158 | 298.15 | 0.995 | 10.365 | -3.09 |
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