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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeT.C.T.q.l | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 78 | 38 | 2,457 | 887 | -123.19042 | 48.525 | 298.15 | 0.373 | 11.311 | -3.372 |
I.L.A.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 37 | 1,876 | 634 | -118.30565 | 42.866 | 298.15 | 0.596 | 12.143 | -3.62 |
T.L.Mey.W.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 49 | 2,521 | 980 | -146.80359 | 23.925 | 298.15 | 0.458 | 12.259 | -3.655 |
p.t.C.i.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 69 | 34 | 3,048 | 1,951 | -108.53321 | 12.217 | 298.15 | 1.011 | 12.636 | -3.768 |
A.V.Q.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 1,023 | 356 | -118.11283 | 72.096 | 298.15 | 0.11 | 9.457 | -2.819 |
y.P.V.G.Y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 79 | 42 | 2,179 | 847 | -126.40518 | 13.543 | 298.15 | 0.954 | 13.213 | -3.94 |
W.V.t.F.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 94 | 50 | 5,345 | 2,783 | -145.95572 | 16.478 | 298.15 | 0.618 | 12.711 | -3.79 |
S.I.Q.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 38 | 2,560 | 906 | -123.10777 | 58.128 | 298.15 | 0.345 | 12.83 | -3.825 |
MeQ.L.Y.G.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 1,114 | 228 | -128.51221 | 20.683 | 298.15 | 0.36 | 11.56 | -3.447 |
I.A.L.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 76 | 36 | 1,337 | 324 | -113.96877 | 43.848 | 298.15 | 0.404 | 12.466 | -3.717 |
L.T.F.T.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 47 | 3,717 | 1,905 | -141.46717 | 21.634 | 298.15 | 0.569 | 12.713 | -3.79 |
s.s.A.C.Y | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 35 | 1,000 | 680 | -110.31826 | 20.462 | 298.15 | 0.812 | 8.627 | -2.572 |
N.P.q.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]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 239 | 239 | -133.46239 | 25.881 | 298.15 | 0.796 | 5.353 | -1.596 |
Q.C.P.s.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 64 | 34 | 533 | 526 | -109.50555 | 11.985 | 298.15 | 0.884 | 7.179 | -2.141 |
Mev.Mev.p.S.W | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 43 | 1,513 | 250 | -130.99294 | 70.629 | 298.15 | 0.194 | 11.381 | -3.393 |
Mec.F.T.Mec.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 84 | 41 | 8,437 | 3,457 | -127.58687 | 17.092 | 298.15 | 0.777 | 14.209 | -4.237 |
Mec.G.V.MeS.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 68 | 34 | 1,272 | 361 | -109.61969 | 67.741 | 298.15 | 0.496 | 9.991 | -2.979 |
V.Q.MeY.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 45 | 2,911 | 1,261 | -140.44193 | 61.39 | 298.15 | 0.305 | 11.915 | -3.552 |
Y.N.Q.Mew.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 51 | 465 | 170 | -154.47265 | 46.005 | 298.15 | 0.453 | 8.154 | -2.431 |
N.MeI.Mei.N.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 91 | 42 | 6,004 | 1,491 | -134.13552 | 22.093 | 298.15 | 0.665 | 13.036 | -3.887 |
a.Q.Q.P.W | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 44 | 186 | 124 | -133.6 | 49.221 | 298.15 | 0.735 | 6.055 | -1.805 |
N.w.s.w.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 54 | 783 | 655 | -157.93857 | 13.603 | 298.15 | 0.948 | 8.519 | -2.54 |
A.A.Q.G.f | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 64 | 34 | 308 | 126 | -104.53408 | 69.301 | 298.15 | 0.324 | 7.553 | -2.252 |
S.G.P.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 74 | 37 | 3,463 | 1,379 | -113.75216 | 17.683 | 298.15 | 0.63 | 12.55 | -3.742 |
G.N.N.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 65 | 34 | 1,098 | 650 | -108.88186 | 24.717 | 298.15 | 0.795 | 9.807 | -2.924 |
T.L.Mef.Y.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 93 | 46 | 8,374 | 3,775 | -140.06786 | 8.203 | 298.15 | 0.879 | 15.185 | -4.527 |
A.N.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 34 | 1,698 | 484 | -107.71567 | 16.326 | 298.15 | 0.834 | 11.487 | -3.425 |
I.T.T.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 38 | 2,871 | 564 | -122.95034 | 81.805 | 298.15 | 0.139 | 13.418 | -4.001 |
N.W.P.F.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 51 | 655 | 322 | -147.37753 | 12.274 | 298.15 | 0.882 | 9.873 | -2.944 |
P.Q.c.c.A | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 33 | 388 | 255 | -104.63005 | 13.905 | 298.15 | 0.7 | 8.448 | -2.519 |
G.N.Men.Mef.MeG | CN1CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 5 | 71 | 38 | 1,394 | 240 | -117.35367 | 57.857 | 298.15 | 0.613 | 10.871 | -3.241 |
F.T.I.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 42 | 2,785 | 973 | -130.76467 | 53.606 | 298.15 | 0.448 | 11.905 | -3.549 |
V.P.I.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 43 | 3,269 | 1,087 | -132.93098 | 23.1 | 298.15 | 0.495 | 11.89 | -3.545 |
Q.T.y.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 44 | 3,645 | 2,091 | -138.01434 | 32.763 | 298.15 | 0.461 | 13.546 | -4.039 |
F.P.MeC.S.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 81 | 40 | 3,310 | 811 | -123.33654 | 21.167 | 298.15 | 0.766 | 13.61 | -4.058 |
t.MeI.A.F.t | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 80 | 39 | 2,324 | 355 | -122.00522 | 42.337 | 298.15 | 0.223 | 12.042 | -3.59 |
T.MeC.q.N.G | 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](CS)N(C)C1=O | 5 | 66 | 35 | 598 | 238 | -112.95637 | 33.032 | 298.15 | 0.606 | 8.598 | -2.563 |
G.MeT.Meq.T.Men | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 75 | 38 | 1,684 | 319 | -123.27337 | 71.26 | 298.15 | 0.348 | 10.776 | -3.213 |
Mei.t.s.t.F | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 81 | 40 | 2,911 | 960 | -126.06361 | 38.456 | 298.15 | 0.408 | 12.926 | -3.854 |
A.V.F.T.MeQ | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 739 | 96 | -124.43643 | 42.641 | 298.15 | 0.059 | 11.167 | -3.329 |
A.G.N.MeQ.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 71 | 37 | 812 | 193 | -118.46919 | 36.736 | 298.15 | 0.201 | 9.136 | -2.724 |
A.i.i.Q.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 79 | 37 | 2,341 | 384 | -119.04807 | 58.225 | 298.15 | 0.309 | 12.4 | -3.697 |
A.N.N.Met.Mey | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 1,270 | 472 | -131.83601 | 43.923 | 298.15 | 0.489 | 9.585 | -2.858 |
P.L.A.MeG.MeG | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)CN(C)C(=O)[C@H](C)NC1=O | 5 | 63 | 30 | 1,842 | 94 | -94.80542 | 21.37 | 298.15 | 0.434 | 13.523 | -4.032 |
a.MeW.MeW.Mec.A | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC1=O | 5 | 88 | 47 | 4,728 | 1,834 | -137.9875 | 15.967 | 298.15 | 0.506 | 13.932 | -4.154 |
F.T.F.W.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 49 | 1,274 | 787 | -142.8668 | 5.425 | 298.15 | 0.595 | 10.979 | -3.273 |
F.MeA.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 2,563 | 451 | -125.68842 | 12.543 | 298.15 | 0.743 | 13.614 | -4.059 |
I.L.G.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 39 | 5,039 | 2,171 | -121.11014 | 21.251 | 298.15 | 0.616 | 14.2 | -4.234 |
t.Q.MeQ.l.C | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 40 | 5,031 | 3,030 | -128.78831 | 16.772 | 298.15 | 0.911 | 13.356 | -3.982 |
Q.MeT.V.F.MeA | CC(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)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 1,117 | 128 | -127.60617 | 46.452 | 298.15 | 0.244 | 12.671 | -3.778 |
F.N.C.W.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 47 | 224 | 170 | -140.07106 | 29.404 | 298.15 | 0.573 | 5.729 | -1.708 |
P.W.Mes.P.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 5 | 73 | 39 | 1,806 | 1,284 | -117.32022 | 6.161 | 298.15 | 1.029 | 11.168 | -3.33 |
W.G.Q.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 849 | 624 | -138.47143 | 18.7 | 298.15 | 0.771 | 9.471 | -2.824 |
T.Mes.N.i.MeA | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 5 | 74 | 36 | 3,333 | 1,019 | -116.77277 | 27.021 | 298.15 | 0.506 | 12.494 | -3.725 |
q.S.S.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 72 | 37 | 516 | 222 | -120.1028 | 51.93 | 298.15 | 0.607 | 7.698 | -2.295 |
C.A.N.S.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 56 | 30 | 862 | 531 | -96.95106 | 25.873 | 298.15 | 0.771 | 9.636 | -2.873 |
P.W.Y.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 54 | 1,711 | 1,438 | -158.6979 | 10.04 | 298.15 | 1.017 | 10.727 | -3.198 |
Mev.A.Q.P.Mew | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 44 | 1,991 | 317 | -133.4315 | 58.349 | 298.15 | 0.265 | 11.256 | -3.356 |
V.G.S.T.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 59 | 30 | 513 | 188 | -98.50621 | 62.5 | 298.15 | 0.393 | 8.474 | -2.527 |
W.V.MeF.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 48 | 9,360 | 3,956 | -142.83312 | 7.754 | 298.15 | 0.689 | 15.371 | -4.583 |
C.T.S.P.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 40 | 862 | 601 | -122.47719 | 13.952 | 298.15 | 0.85 | 8.944 | -2.667 |
Mec.G.Mev.Q.Mey | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N1C | 5 | 81 | 41 | 2,619 | 828 | -127.68801 | 27.66 | 298.15 | 0.5 | 12.255 | -3.654 |
G.F.Q.Mel.A | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 38 | 1,898 | 678 | -117.19924 | 19.171 | 298.15 | 0.476 | 12.52 | -3.733 |
C.F.P.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 43 | 1,043 | 562 | -127.99177 | 14.554 | 298.15 | 0.93 | 9.698 | -2.891 |
Mew.Mew.V.G.N | CC(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](CC(N)=O)NC(=O)CNC1=O | 5 | 91 | 49 | 2,200 | 939 | -144.40269 | 36.981 | 298.15 | 0.522 | 11.495 | -3.427 |
MeI.a.MeY.MeI.Mel | CC[C@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 5 | 100 | 45 | 9,240 | 1,675 | -140.10785 | 24.213 | 298.15 | 0.443 | 16.11 | -4.803 |
Q.f.w.i.MeW | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 107 | 57 | 2,917 | 1,351 | -165.62751 | 25.136 | 298.15 | 0.659 | 12.795 | -3.815 |
G.Q.S.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 65 | 33 | 1,050 | 544 | -106.45345 | 27.522 | 298.15 | 0.926 | 10.028 | -2.99 |
P.N.Y.Mey.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 93 | 51 | 1,931 | 961 | -150.95242 | 12.835 | 298.15 | 0.945 | 10.803 | -3.221 |
N.P.MeA.MeC.MeC | C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 69 | 35 | 3,130 | 882 | -110.94559 | 13.907 | 298.15 | 0.576 | 13.411 | -3.999 |
T.G.S.P.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 60 | 31 | 554 | 275 | -98.75752 | 13.77 | 298.15 | 0.656 | 8.32 | -2.481 |
G.A.P.P.W | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 37 | 479 | 284 | -110.09275 | 13.638 | 298.15 | 0.884 | 9.104 | -2.714 |
MeW.F.Y.V.w | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 108 | 59 | 2,499 | 1,050 | -168.59979 | 40.906 | 298.15 | 0.574 | 12.398 | -3.697 |
MeV.S.Mev.F.Q | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 86 | 42 | 4,634 | 1,053 | -130.76212 | 40.896 | 298.15 | 0.528 | 13.635 | -4.065 |
L.S.c.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 74 | 35 | 6,378 | 3,091 | -111.61498 | 6.379 | 298.15 | 0.876 | 13.489 | -4.022 |
W.Q.MeW.Y.N | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 58 | 1,287 | 764 | -169.86851 | 17.442 | 298.15 | 1.003 | 10.386 | -3.097 |
L.F.Mei.P.W | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 99 | 49 | 4,221 | 2,066 | -144.99057 | 46.767 | 298.15 | 0.419 | 13.559 | -4.043 |
t.L.N.S.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 36 | 1,535 | 798 | -117.67188 | 16.859 | 298.15 | 0.543 | 10.731 | -3.199 |
y.Q.C.MeY.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 48 | 2,292 | 1,168 | -146.6573 | 10.519 | 298.15 | 0.367 | 11.549 | -3.443 |
P.Mec.Y.f.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 5 | 83 | 44 | 1,972 | 827 | -130.89781 | 16.463 | 298.15 | 0.976 | 11.788 | -3.514 |
C.I.Y.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 3,500 | 1,710 | -137.89145 | 18.731 | 298.15 | 0.793 | 12.475 | -3.719 |
w.Met.Met.T.a | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 82 | 42 | 1,965 | 310 | -130.64651 | 50.78 | 298.15 | 0.511 | 11.579 | -3.452 |
t.P.Mew.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 49 | 4,460 | 2,296 | -146.80066 | 18.852 | 298.15 | 0.551 | 12.375 | -3.69 |
Y.MeT.C.V.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 44 | 3,800 | 1,874 | -133.8134 | 16.43 | 298.15 | 0.575 | 13.529 | -4.034 |
S.C.W.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 72 | 38 | 2,103 | 1,466 | -116.24898 | 21.536 | 298.15 | 1.039 | 10.66 | -3.178 |
G.F.C.P.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 76 | 42 | 445 | 357 | -122.89995 | 21.442 | 298.15 | 0.897 | 7.44 | -2.218 |
G.Meq.Q.S.MeT | C[C@@H](O)[C@H]1C(=O)NCC(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 72 | 37 | 778 | 214 | -120.10406 | 34.44 | 298.15 | 0.453 | 10.11 | -3.014 |
W.Q.Mes.w.W | CN1C(=O)[C@H](CCC(N)=O)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]1CO | 5 | 103 | 58 | 1,510 | 956 | -167.93594 | 13.865 | 298.15 | 1.236 | 10.25 | -3.056 |
C.S.I.l.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 74 | 36 | 3,322 | 1,596 | -115.95379 | 18.954 | 298.15 | 0.577 | 11.779 | -3.512 |
W.Mel.F.A.S | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 45 | 3,500 | 1,876 | -134.23038 | 19.729 | 298.15 | 0.52 | 12.19 | -3.634 |
A.MeL.T.S.W | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 5 | 81 | 41 | 2,384 | 1,056 | -126.57456 | 40.187 | 298.15 | 0.433 | 11.694 | -3.487 |
L.S.W.Mew.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 95 | 51 | 2,462 | 1,355 | -151.63633 | 34.061 | 298.15 | 0.637 | 10.816 | -3.225 |
W.L.Mew.N.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 95 | 51 | 3,358 | 2,106 | -150.81832 | 27.276 | 298.15 | 0.947 | 11.8 | -3.518 |
F.L.Q.MeI.MeQ | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 98 | 47 | 4,467 | 1,263 | -145.85496 | 24.285 | 298.15 | 0.376 | 13.641 | -4.067 |
Met.C.Q.F.q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 82 | 43 | 1,198 | 563 | -134.17771 | 36.294 | 298.15 | 0.62 | 9.183 | -2.738 |
i.L.V.Y.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 86 | 41 | 4,258 | 2,390 | -127.52563 | 29.828 | 298.15 | 0.735 | 13.688 | -4.081 |
MeG.S.Q.Mes.s | CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N[C@H](CO)C1=O | 5 | 63 | 33 | 562 | 220 | -108.16758 | 35.414 | 298.15 | 0.497 | 8.093 | -2.413 |
S.A.N.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 34 | 759 | 297 | -108.53087 | 38.95 | 298.15 | 0.523 | 9.937 | -2.963 |
Q.A.L.Y.T | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 2,029 | 910 | -128.51086 | 22.348 | 298.15 | 0.435 | 11.658 | -3.476 |
F.F.Mei.Y.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 94 | 49 | 2,476 | 1,385 | -144.6348 | 32.226 | 298.15 | 0.472 | 11.232 | -3.349 |
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