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.c.c.F.MeF | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 82 | 44 | 998 | 479 | -132.24902 | 50.803 | 298.15 | 0.733 | 8.737 | -2.605 |
MeQ.N.L.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 2,677 | 685 | -131.21743 | 18.416 | 298.15 | 0.877 | 12.847 | -3.83 |
MeL.P.C.T.S | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 72 | 35 | 2,845 | 1,128 | -112.50843 | 14.82 | 298.15 | 0.671 | 12.347 | -3.681 |
V.Y.Mei.I.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 92 | 44 | 4,770 | 2,145 | -137.10738 | 20.693 | 298.15 | 0.43 | 13.244 | -3.949 |
S.G.I.L.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 75 | 34 | 3,785 | 2,116 | -109.3726 | 22.652 | 298.15 | 0.507 | 13.516 | -4.03 |
T.T.A.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 38 | 2,042 | 240 | -118.84056 | 33.402 | 298.15 | 0.54 | 12.365 | -3.687 |
MeT.C.Mel.V.Mec | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 37 | 5,402 | 2,272 | -119.04049 | 20.301 | 298.15 | 0.574 | 12.884 | -3.841 |
W.S.V.W.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 55 | 675 | 360 | -158.27275 | 59.77 | 298.15 | 0.74 | 7.864 | -2.345 |
F.S.C.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 60 | 33 | 370 | 266 | -103.07188 | 26.93 | 298.15 | 0.595 | 5.978 | -1.782 |
MeQ.V.Mey.V.MeC | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 90 | 44 | 5,955 | 1,589 | -137.18695 | 13.459 | 298.15 | 0.316 | 14.304 | -4.265 |
T.P.P.F.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 44 | 2,093 | 1,079 | -131.7187 | 7.608 | 298.15 | 0.672 | 11.943 | -3.561 |
Q.W.T.V.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 45 | 1,316 | 493 | -138.67431 | 41.934 | 298.15 | 0.503 | 9.953 | -2.968 |
MeW.MeA.C.MeS.P | C[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 79 | 41 | 2,967 | 608 | -124.73737 | 20.235 | 298.15 | 0.535 | 13.375 | -3.988 |
G.MeC.I.P.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 34 | 5,185 | 1,255 | -107.54733 | 17.127 | 298.15 | 0.691 | 13.767 | -4.104 |
P.MeI.MeN.Mew.MeV | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 99 | 48 | 4,704 | 796 | -146.08519 | 41.775 | 298.15 | 0.326 | 13.514 | -4.029 |
F.Mey.C.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 44 | 2,923 | 1,521 | -133.80634 | 23.45 | 298.15 | 0.832 | 12.548 | -3.741 |
W.MeG.I.G.V | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 76 | 38 | 3,279 | 1,402 | -115.27534 | 21.164 | 298.15 | 0.663 | 13.403 | -3.996 |
Y.T.L.A.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 81 | 41 | 2,225 | 1,089 | -128.51112 | 30.769 | 298.15 | 0.553 | 11.666 | -3.478 |
N.L.A.w.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 74 | 39 | 1,037 | 556 | -118.60827 | 27.422 | 298.15 | 0.451 | 10.55 | -3.145 |
I.S.N.p.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 77 | 37 | 1,483 | 659 | -118.03141 | 28.895 | 298.15 | 0.43 | 12.2 | -3.637 |
l.F.Mes.A.G | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 35 | 2,397 | 927 | -108.43 | 25.051 | 298.15 | 0.566 | 12.418 | -3.703 |
T.V.L.N.a | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 1,357 | 293 | -112.7152 | 41.307 | 298.15 | 0.251 | 11.974 | -3.57 |
I.L.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](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 97 | 44 | 7,458 | 2,695 | -136.94689 | 28.925 | 298.15 | 0.479 | 15.177 | -4.525 |
A.I.l.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 88 | 41 | 8,385 | 4,006 | -127.4458 | 7.721 | 298.15 | 0.973 | 15.03 | -4.481 |
I.Y.V.Mev.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 39 | 2,176 | 639 | -121.11261 | 58.677 | 298.15 | 0.306 | 12.42 | -3.703 |
C.I.S.F.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 37 | 3,060 | 1,125 | -114.84291 | 10.821 | 298.15 | 0.449 | 13.564 | -4.044 |
p.c.V.S.p | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 66 | 33 | 1,989 | 880 | -104.27063 | 13.669 | 298.15 | 0.857 | 11.186 | -3.335 |
f.I.Y.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 47 | 3,837 | 2,256 | -142.49798 | 44.582 | 298.15 | 0.439 | 12.258 | -3.655 |
N.Y.F.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 84 | 44 | 2,628 | 1,424 | -132.99693 | 16.884 | 298.15 | 0.691 | 12.16 | -3.626 |
N.V.T.W.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 42 | 1,394 | 714 | -129.08912 | 69.989 | 298.15 | 0.561 | 8.979 | -2.677 |
p.P.A.p.F | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 72 | 37 | 212 | 62 | -110.85215 | 31.222 | 298.15 | 0.785 | 8.503 | -2.535 |
P.L.L.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 82 | 37 | 3,686 | 1,269 | -117.05022 | 45.52 | 298.15 | 0.551 | 12.386 | -3.693 |
Q.P.W.T.Q | C[C@@H](O)[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 | 86 | 46 | 443 | 243 | -140.82875 | 29.472 | 298.15 | 0.827 | 7.38 | -2.2 |
T.n.A.C.Men | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 1,742 | 878 | -112.95197 | 29.987 | 298.15 | 0.785 | 9.952 | -2.967 |
Meq.N.MeI.W.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 96 | 48 | 3,852 | 1,684 | -147.27104 | 36.741 | 298.15 | 0.448 | 12.753 | -3.802 |
A.MeG.G.C.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN(C)C1=O | 5 | 59 | 32 | 1,808 | 814 | -99.02031 | 5.788 | 298.15 | 0.57 | 12.505 | -3.728 |
Y.S.MeV.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 41 | 4,766 | 1,514 | -128.3439 | 47.12 | 298.15 | 0.287 | 12.746 | -3.8 |
C.A.Q.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 37 | 1,621 | 829 | -118.38298 | 39.041 | 298.15 | 0.535 | 10.21 | -3.044 |
F.C.W.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 3,873 | 2,272 | -130.24311 | 19.031 | 298.15 | 0.667 | 12.078 | -3.601 |
y.S.Q.W.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 53 | 1,065 | 749 | -157.43925 | 15.005 | 298.15 | 0.91 | 9.57 | -2.853 |
MeV.S.S.Meq.Mec | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 75 | 37 | 1,665 | 452 | -120.01431 | 63.826 | 298.15 | 0.482 | 10.316 | -3.076 |
N.F.A.Y.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 47 | 660 | 352 | -138.3846 | 82.767 | 298.15 | 0.333 | 7.339 | -2.188 |
V.W.q.MeV.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 52 | 2,312 | 611 | -153.90932 | 67.46 | 298.15 | 0.28 | 12.621 | -3.763 |
I.i.W.c.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 5,358 | 3,569 | -132.09182 | 19.081 | 298.15 | 0.658 | 11.959 | -3.566 |
P.I.Mef.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 92 | 44 | 5,091 | 1,984 | -135.18813 | 35.612 | 298.15 | 0.399 | 13.678 | -4.078 |
I.I.A.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 79 | 37 | 1,518 | 469 | -119.04485 | 20.707 | 298.15 | 0.512 | 12.519 | -3.733 |
c.V.L.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC1=O | 5 | 76 | 35 | 5,034 | 3,201 | -111.80573 | 31.465 | 298.15 | 0.778 | 12.204 | -3.638 |
A.Y.A.W.W | 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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 50 | 2,561 | 1,565 | -144.20882 | 24.462 | 298.15 | 0.529 | 9.941 | -2.964 |
V.Q.C.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 2,077 | 774 | -124.72261 | 45.83 | 298.15 | 0.483 | 11.579 | -3.452 |
Men.Mev.S.Q.G | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 71 | 36 | 818 | 208 | -116.03716 | 65.94 | 298.15 | 0.178 | 9.307 | -2.775 |
S.L.Y.Y.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 45 | 1,818 | 627 | -138.71162 | 23.094 | 298.15 | 0.768 | 11.712 | -3.492 |
I.P.A.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)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 2,367 | 1,061 | -117.01408 | 11.286 | 298.15 | 0.778 | 12.675 | -3.779 |
T.G.T.G.W | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 66 | 36 | 982 | 525 | -110.74141 | 35.9 | 298.15 | 0.842 | 9.223 | -2.75 |
P.c.C.F.Mef | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 79 | 42 | 2,609 | 1,315 | -124.74101 | 7.894 | 298.15 | 0.961 | 13.027 | -3.884 |
W.P.I.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 45 | 2,496 | 980 | -136.59503 | 39.966 | 298.15 | 0.602 | 11.967 | -3.568 |
S.Meq.T.Mev.MeV | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 83 | 39 | 3,357 | 769 | -126.27187 | 52.435 | 298.15 | 0.211 | 12.435 | -3.707 |
A.G.Q.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 62 | 32 | 245 | 106 | -100.29511 | 60.307 | 298.15 | 0.536 | 4.984 | -1.486 |
q.S.G.W.S | NC(=O)CC[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 70 | 39 | 358 | 355 | -120.40276 | 9.91 | 298.15 | 0.702 | 6.946 | -2.071 |
MeC.N.Mei.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 96 | 47 | 11,000 | 3,698 | -144.01119 | 34.62 | 298.15 | 0.658 | 14.497 | -4.322 |
Mec.Q.V.A.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 68 | 34 | 3,233 | 1,478 | -108.80402 | 24.569 | 298.15 | 0.901 | 11.658 | -3.476 |
S.P.MeN.n.W | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 80 | 44 | 563 | 304 | -134.49008 | 13.599 | 298.15 | 0.571 | 8.061 | -2.403 |
Mey.i.MeY.Mey.p | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 105 | 54 | 8,839 | 2,756 | -161.19456 | 6.447 | 298.15 | 0.497 | 14.755 | -4.399 |
q.F.T.F.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 1,652 | 738 | -137.0566 | 26.77 | 298.15 | 0.748 | 10.363 | -3.09 |
Met.I.W.A.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 43 | 4,957 | 1,618 | -132.91093 | 24.741 | 298.15 | 0.455 | 14.643 | -4.366 |
A.C.N.Q.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=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 | 74 | 37 | 1,834 | 555 | -118.38749 | 43.926 | 298.15 | 0.409 | 10.926 | -3.258 |
C.q.V.N.S | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 36 | 1,044 | 609 | -116.11864 | 26.819 | 298.15 | 0.661 | 9.193 | -2.741 |
C.W.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 1,894 | 1,195 | -125.8356 | 36.556 | 298.15 | 0.866 | 9.995 | -2.98 |
I.I.I.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 92 | 44 | 4,536 | 1,939 | -134.35377 | 23.925 | 298.15 | 0.586 | 12.393 | -3.695 |
N.N.V.w.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 45 | 2,585 | 1,457 | -137.77221 | 50.675 | 298.15 | 0.528 | 11.847 | -3.532 |
Y.F.y.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 2,229 | 1,370 | -145.36053 | 9.315 | 298.15 | 1.055 | 12.797 | -3.815 |
Y.V.G.Meq.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 78 | 41 | 849 | 272 | -127.77627 | 35.198 | 298.15 | 0.34 | 9.902 | -2.952 |
V.A.n.Q.n | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 37 | 286 | 43 | -118.48295 | 84.638 | 298.15 | 0.211 | 7.582 | -2.261 |
A.N.Y.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 1,352 | 618 | -137.57397 | 25.154 | 298.15 | 0.35 | 10.795 | -3.218 |
T.C.T.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 35 | 2,338 | 968 | -113.52724 | 59.476 | 298.15 | 0.382 | 11.024 | -3.287 |
q.MeY.MeG.MeY.Q | CN1CC(=O)N(C)[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)[C@@H](Cc2ccc(O)cc2)C1=O | 5 | 92 | 49 | 2,403 | 856 | -149.90622 | 37.427 | 298.15 | 0.426 | 11.108 | -3.312 |
Y.l.G.L.MeT | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 83 | 40 | 4,505 | 2,003 | -125.17844 | 19.863 | 298.15 | 0.909 | 13.626 | -4.063 |
Mei.W.C.Y.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 99 | 53 | 2,774 | 1,746 | -156.45599 | 19.364 | 298.15 | 0.545 | 11.631 | -3.468 |
f.F.f.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 48 | 4,835 | 2,312 | -140.55819 | 12.344 | 298.15 | 0.644 | 14.218 | -4.239 |
C.MeI.F.A.Met | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 39 | 5,687 | 1,670 | -121.17954 | 19.436 | 298.15 | 0.737 | 14.212 | -4.237 |
A.G.Y.G.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 5 | 67 | 34 | 2,116 | 609 | -105.2734 | 28.139 | 298.15 | 0.619 | 12.625 | -3.764 |
F.MeG.P.MeS.W | CN1CC(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O | 5 | 82 | 44 | 1,379 | 592 | -130.05295 | 52.935 | 298.15 | 0.741 | 9.486 | -2.828 |
S.P.S.V.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 74 | 35 | 2,628 | 491 | -112.42856 | 58.504 | 298.15 | 0.655 | 10.987 | -3.276 |
I.A.C.a.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 3,426 | 1,293 | -107.61411 | 13.948 | 298.15 | 0.79 | 13.315 | -3.97 |
V.Y.F.T.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 1,994 | 306 | -134.63982 | 29.267 | 298.15 | 0.81 | 12.032 | -3.587 |
Q.W.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 40 | 880 | 350 | -122.67572 | 55.854 | 298.15 | 0.424 | 8.807 | -2.626 |
N.Mew.Mel.t.Mec | CC(C)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)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 46 | 3,616 | 1,197 | -141.75456 | 16.309 | 298.15 | 0.346 | 13.249 | -3.95 |
I.MeN.F.Mec.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 84 | 42 | 7,850 | 3,553 | -130.01666 | 12.171 | 298.15 | 0.873 | 14.043 | -4.187 |
c.C.MeY.n.c | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 71 | 39 | 1,931 | 1,233 | -121.51408 | 11.99 | 298.15 | 1.054 | 11.304 | -3.37 |
G.V.y.G.n | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 65 | 35 | 1,688 | 849 | -108.60431 | 26.173 | 298.15 | 0.767 | 10.614 | -3.164 |
Mef.i.Y.F.Mef | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 106 | 55 | 4,544 | 1,542 | -159.44333 | 22.436 | 298.15 | 0.789 | 13.864 | -4.133 |
Meq.MeA.N.Meq.F | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 87 | 45 | 2,470 | 961 | -139.68965 | 53.687 | 298.15 | 0.361 | 11.292 | -3.367 |
L.L.T.MeI.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 96 | 41 | 8,548 | 1,718 | -131.54392 | 29.311 | 298.15 | 0.512 | 15.876 | -4.734 |
Y.MeC.MeS.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 42 | 4,728 | 1,905 | -131.58961 | 13.988 | 298.15 | 0.65 | 14.247 | -4.248 |
A.G.L.n.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 69 | 33 | 3,354 | 1,120 | -105.47524 | 24.317 | 298.15 | 0.814 | 13.827 | -4.123 |
I.a.I.Men.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC1=O | 5 | 89 | 44 | 6,435 | 3,221 | -134.43944 | 28.617 | 298.15 | 0.677 | 13.644 | -4.068 |
C.MeN.Met.Y.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 80 | 42 | 2,572 | 927 | -132.66006 | 31.995 | 298.15 | 0.724 | 12.115 | -3.612 |
G.w.Y.G.Men | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1CC(N)=O | 5 | 76 | 43 | 994 | 557 | -128.07255 | 18.392 | 298.15 | 0.905 | 9.957 | -2.969 |
N.C.T.L.Y | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 41 | 1,678 | 900 | -128.59055 | 41.837 | 298.15 | 0.555 | 10.134 | -3.022 |
A.W.t.W.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 44 | 1,263 | 836 | -129.30941 | 44.529 | 298.15 | 0.991 | 9.294 | -2.771 |
F.Q.Mes.A.W | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 1,312 | 653 | -137.56188 | 31.606 | 298.15 | 0.552 | 9.88 | -2.946 |
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