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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeC.MeF.q.T.I | 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](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 87 | 43 | 1,949 | 586 | -134.01059 | 41.744 | 298.15 | 0.379 | 11.657 | -3.476 |
G.W.I.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 86 | 43 | 2,632 | 1,122 | -131.26968 | 23.071 | 298.15 | 0.569 | 12.334 | -3.677 |
N.Q.C.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 82 | 43 | 871 | 199 | -134.19075 | 55.031 | 298.15 | 0.701 | 10.345 | -3.084 |
A.T.Q.P.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 973 | 142 | -123.42847 | 42.808 | 298.15 | 0.437 | 9.953 | -2.967 |
c.L.c.Q.G | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 65 | 33 | 1,868 | 1,365 | -105.63691 | 10.341 | 298.15 | 0.954 | 10.896 | -3.249 |
C.I.V.P.T | 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](C(C)C)NC1=O | 5 | 74 | 35 | 1,537 | 351 | -111.62022 | 22.805 | 298.15 | 0.487 | 11.739 | -3.5 |
T.L.A.V.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](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 75 | 34 | 2,858 | 652 | -109.38396 | 32.79 | 298.15 | 0.319 | 12.99 | -3.873 |
q.T.I.A.Q | 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](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 626 | 141 | -122.38442 | 61.215 | 298.15 | 0.259 | 10.03 | -2.991 |
Y.I.P.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 2,044 | 560 | -119.09784 | 18.252 | 298.15 | 0.712 | 12.07 | -3.599 |
F.A.T.Y.Mef | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 47 | 3,404 | 1,505 | -139.12311 | 23.939 | 298.15 | 0.874 | 12.382 | -3.692 |
L.G.MeV.C.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 70 | 33 | 4,765 | 1,468 | -105.46943 | 23.434 | 298.15 | 0.833 | 13.598 | -4.054 |
G.MeS.Met.P.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 74 | 35 | 2,307 | 304 | -112.42977 | 43.307 | 298.15 | 0.42 | 12.913 | -3.85 |
MeY.F.Mev.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 103 | 53 | 8,122 | 3,107 | -155.46534 | 39.372 | 298.15 | 0.623 | 13.977 | -4.167 |
G.C.F.i.Mey | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 81 | 42 | 4,077 | 1,483 | -126.57671 | 18.156 | 298.15 | 0.709 | 13.794 | -4.113 |
T.y.P.MeI.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 43 | 5,933 | 2,594 | -133.67068 | 11.912 | 298.15 | 0.657 | 14.621 | -4.359 |
S.Q.A.MeS.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 66 | 35 | 612 | 287 | -113.76624 | 32.751 | 298.15 | 0.497 | 8.25 | -2.46 |
C.L.I.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 41 | 7,930 | 4,899 | -126.61286 | 32.619 | 298.15 | 0.642 | 13.826 | -4.122 |
V.A.A.l.Q | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 34 | 2,234 | 743 | -108.64811 | 77.277 | 298.15 | 0.209 | 11.623 | -3.465 |
N.W.T.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 47 | 553 | 151 | -141.63271 | 31.319 | 298.15 | 0.421 | 9.458 | -2.82 |
T.G.V.F.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 36 | 2,208 | 668 | -111.60143 | 34.343 | 298.15 | 0.652 | 11.755 | -3.505 |
I.a.G.Men.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H](C)NC1=O | 5 | 73 | 37 | 1,716 | 602 | -114.02958 | 53.921 | 298.15 | 0.3 | 11.395 | -3.397 |
c.Mei.a.c.I | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CS)C(=O)N1C | 5 | 73 | 34 | 6,456 | 2,929 | -108.63572 | 7.883 | 298.15 | 0.706 | 14.416 | -4.298 |
Men.V.C.A.Q | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 36 | 1,587 | 671 | -115.21922 | 53.142 | 298.15 | 0.333 | 10.06 | -2.999 |
I.Y.C.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 37 | 3,256 | 1,889 | -114.93439 | 16.023 | 298.15 | 0.871 | 12.184 | -3.633 |
S.F.Mev.N.P | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 78 | 40 | 1,086 | 211 | -123.42221 | 44.11 | 298.15 | 0.581 | 10.576 | -3.153 |
Men.Men.L.S.W | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 88 | 46 | 1,930 | 837 | -141.8325 | 27.142 | 298.15 | 0.406 | 11.758 | -3.506 |
V.F.T.I.s | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC1=O | 5 | 80 | 39 | 3,217 | 1,328 | -122.00039 | 46.45 | 298.15 | 0.49 | 11.298 | -3.369 |
P.A.A.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 70 | 34 | 887 | 49 | -107.63479 | 61.205 | 298.15 | 0.214 | 10.872 | -3.242 |
F.S.N.Y.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 43 | 951 | 700 | -130.80778 | 30.733 | 298.15 | 0.947 | 8.27 | -2.466 |
A.G.L.T.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 36 | 2,937 | 887 | -112.51267 | 16.575 | 298.15 | 0.696 | 13.119 | -3.912 |
MeW.I.P.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 85 | 44 | 3,623 | 1,641 | -134.32323 | 24.556 | 298.15 | 0.846 | 12.095 | -3.606 |
W.V.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(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 44 | 2,000 | 550 | -133.43326 | 21.985 | 298.15 | 0.504 | 11.869 | -3.539 |
G.Y.Men.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 4,048 | 1,389 | -123.42904 | 8.459 | 298.15 | 1.194 | 14.286 | -4.259 |
Met.S.A.MeG.MeV | CC(C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N1C | 5 | 67 | 32 | 2,142 | 209 | -103.9417 | 36.816 | 298.15 | 0.663 | 11.581 | -3.453 |
N.C.A.I.F | 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](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 1,764 | 755 | -117.27569 | 34.876 | 298.15 | 0.925 | 11.14 | -3.321 |
Y.A.P.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 72 | 38 | 1,068 | 493 | -117.10062 | 26.769 | 298.15 | 0.86 | 10.434 | -3.111 |
p.Mey.P.P.P | CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 41 | 881 | 313 | -123.40059 | 7.301 | 298.15 | 0.712 | 11.145 | -3.323 |
s.MeC.F.MeI.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 91 | 47 | 3,008 | 1,079 | -140.64252 | 24.504 | 298.15 | 0.652 | 12.939 | -3.858 |
P.P.P.G.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 66 | 33 | 518 | 119 | -103.18573 | 17.135 | 298.15 | 0.558 | 9.739 | -2.904 |
P.Mes.L.G.P | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 33 | 2,133 | 626 | -104.18865 | 17.497 | 298.15 | 0.884 | 12.373 | -3.689 |
Meq.N.MeF.F.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 97 | 51 | 1,566 | 187 | -154.58104 | 61.718 | 298.15 | 0.376 | 11.501 | -3.429 |
w.C.w.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 48 | 1,655 | 1,353 | -141.32221 | 10.216 | 298.15 | 1.063 | 10.278 | -3.064 |
A.S.V.Y.w | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 1,914 | 1,062 | -131.97669 | 16.252 | 298.15 | 0.594 | 11.647 | -3.473 |
T.T.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 1,430 | 194 | -122.90177 | 55.747 | 298.15 | 0.424 | 10.677 | -3.183 |
G.C.MeC.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 58 | 29 | 2,605 | 884 | -92.80297 | 13.954 | 298.15 | 0.922 | 12.629 | -3.765 |
V.V.P.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 37 | 1,778 | 590 | -117.13609 | 56.671 | 298.15 | 0.23 | 11.671 | -3.48 |
MeG.T.V.F.Mey | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 3,569 | 814 | -130.56752 | 9.835 | 298.15 | 0.428 | 14.44 | -4.305 |
G.A.A.P.N | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 55 | 29 | 289 | 90 | -91.7982 | 38.488 | 298.15 | 0.306 | 7.287 | -2.173 |
N.q.N.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 45 | 203 | 137 | -139.86059 | 16.655 | 298.15 | 0.689 | 7.246 | -2.16 |
L.F.Y.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 95 | 46 | 5,027 | 2,525 | -139.16773 | 32.767 | 298.15 | 0.468 | 13.058 | -3.893 |
N.L.i.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 90 | 40 | 6,881 | 2,325 | -127.64298 | 79.324 | 298.15 | 0.122 | 15.796 | -4.71 |
N.W.I.Y.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 1,363 | 717 | -147.97408 | 23.429 | 298.15 | 0.485 | 11.62 | -3.465 |
T.I.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 36 | 2,145 | 729 | -114.78409 | 15.351 | 298.15 | 0.611 | 12.94 | -3.858 |
N.F.c.Q.p | NC(=O)CC[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 76 | 41 | 1,015 | 812 | -125.93678 | 26.191 | 298.15 | 1.393 | 8.707 | -2.596 |
MeI.MeQ.L.G.N | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 82 | 39 | 3,961 | 1,164 | -124.63185 | 69.234 | 298.15 | 0.328 | 12.697 | -3.786 |
Y.C.S.MeC.MeC | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CS | 5 | 71 | 38 | 3,939 | 2,266 | -119.07744 | 7.743 | 298.15 | 1.168 | 13.57 | -4.046 |
Q.MeT.A.N.W | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 762 | 269 | -135.51001 | 47.267 | 298.15 | 0.421 | 9.293 | -2.771 |
T.F.T.P.Mel | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 84 | 41 | 2,123 | 427 | -127.32685 | 17.196 | 298.15 | 0.458 | 12.915 | -3.851 |
C.I.C.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 66 | 33 | 1,091 | 618 | -105.36064 | 21.131 | 298.15 | 0.914 | 10.014 | -2.986 |
Mey.I.Mef.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 103 | 53 | 5,913 | 2,553 | -157.38763 | 28.649 | 298.15 | 0.6 | 13.22 | -3.942 |
V.P.S.W.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 1,281 | 661 | -131.16117 | 48.476 | 298.15 | 0.819 | 8.546 | -2.548 |
p.I.V.p.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 70 | 33 | 2,953 | 729 | -103.29673 | 14.216 | 298.15 | 0.731 | 13.187 | -3.932 |
S.Y.P.G.MeF | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 76 | 41 | 1,751 | 944 | -123.21633 | 1.215 | 298.15 | 0.75 | 11.279 | -3.363 |
C.P.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 34 | 3,330 | 1,022 | -107.55078 | 20.019 | 298.15 | 0.707 | 11.958 | -3.565 |
N.V.MeI.T.MeW | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 93 | 46 | 4,803 | 1,034 | -141.6742 | 45.79 | 298.15 | 0.48 | 13.246 | -3.949 |
MeG.S.I.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 35 | 592 | 172 | -113.60761 | 77.626 | 298.15 | 0.183 | 9.665 | -2.882 |
V.S.Q.F.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 91 | 48 | 1,232 | 467 | -143.89576 | 41.371 | 298.15 | 0.387 | 9.984 | -2.977 |
T.MeI.L.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 93 | 40 | 12,230 | 4,089 | -128.37726 | 4.765 | 298.15 | 0.83 | 16.036 | -4.781 |
N.Men.MeI.y.T | 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@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 88 | 45 | 2,889 | 1,029 | -141.33818 | 23.581 | 298.15 | 0.342 | 14.043 | -4.187 |
T.Mev.I.Mel.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 91 | 41 | 6,685 | 1,878 | -131.71525 | 12.142 | 298.15 | 0.385 | 14.142 | -4.216 |
Y.MeC.C.MeC.l | CC(C)C[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 40 | 4,194 | 2,699 | -124.51463 | 15.309 | 298.15 | 1.047 | 13.46 | -4.013 |
V.S.Mes.V.c | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC1=O | 5 | 68 | 33 | 1,937 | 775 | -107.19111 | 20.597 | 298.15 | 0.627 | 11.927 | -3.556 |
A.Mes.W.T.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 73 | 39 | 1,648 | 1,046 | -120.31912 | 38.862 | 298.15 | 0.774 | 10.518 | -3.136 |
Meq.Met.W.N.w | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 99 | 54 | 1,356 | 574 | -161.3022 | 30.99 | 298.15 | 0.56 | 10.746 | -3.204 |
y.P.MeT.Y.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 90 | 48 | 2,809 | 1,862 | -146.46699 | 11.22 | 298.15 | 0.742 | 11.768 | -3.509 |
L.Q.P.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 39 | 631 | 162 | -123.71571 | 25.149 | 298.15 | 0.471 | 8.684 | -2.589 |
W.L.C.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 47 | 3,765 | 1,920 | -139.74394 | 23.185 | 298.15 | 0.712 | 12.753 | -3.802 |
MeF.Q.I.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 1,931 | 941 | -128.48928 | 23.652 | 298.15 | 0.701 | 11.523 | -3.436 |
T.c.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 62 | 31 | 1,598 | 634 | -100.85889 | 19.213 | 298.15 | 0.549 | 12.053 | -3.594 |
MeL.V.C.Mec.P | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 77 | 36 | 4,562 | 1,727 | -113.96422 | 17.705 | 298.15 | 0.645 | 13.548 | -4.039 |
MeN.n.L.MeL.n | 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)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 86 | 42 | 2,366 | 759 | -134.30318 | 48.352 | 298.15 | 0.418 | 13.706 | -4.087 |
V.MeI.MeS.T.p | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 80 | 37 | 3,373 | 923 | -118.76514 | 39.344 | 298.15 | 0.369 | 13.275 | -3.958 |
N.Q.MeL.G.p | CC(C)C[C@H]1C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 74 | 37 | 1,102 | 338 | -117.29875 | 43.061 | 298.15 | 0.391 | 9.531 | -2.842 |
F.q.Mew.W.Y | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 109 | 61 | 1,487 | 500 | -175.09892 | 24.55 | 298.15 | 0.687 | 11.261 | -3.357 |
V.S.Y.Y.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 83 | 45 | 902 | 379 | -137.97368 | 13.118 | 298.15 | 0.605 | 10.996 | -3.278 |
P.V.W.G.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 71 | 37 | 886 | 266 | -111.10204 | 34.442 | 298.15 | 0.461 | 10.053 | -2.997 |
a.Mew.N.C.Mey | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 86 | 47 | 2,753 | 1,327 | -140.8156 | 14.493 | 298.15 | 0.545 | 12.13 | -3.617 |
Y.W.Q.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 55 | 705 | 603 | -162.12492 | 35.93 | 298.15 | 1.061 | 7.771 | -2.317 |
W.T.V.T.s | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 1,264 | 730 | -127.47713 | 47.765 | 298.15 | 0.588 | 10.609 | -3.163 |
C.S.Y.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 1,780 | 980 | -127.47666 | 11.876 | 298.15 | 0.577 | 11.793 | -3.516 |
V.Y.V.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 43 | 2,091 | 981 | -130.57898 | 21.112 | 298.15 | 0.599 | 12.319 | -3.673 |
I.I.N.P.s | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 2,000 | 838 | -118.02955 | 36.123 | 298.15 | 0.345 | 11.063 | -3.298 |
F.i.MeG.P.w | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O | 5 | 87 | 45 | 2,318 | 973 | -132.32668 | 19.901 | 298.15 | 0.61 | 12.421 | -3.703 |
V.L.G.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 79 | 38 | 2,791 | 1,017 | -117.9451 | 23.944 | 298.15 | 0.671 | 13.046 | -3.89 |
L.MeF.I.MeF.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 98 | 48 | 4,861 | 1,087 | -144.75346 | 53.048 | 298.15 | 0.375 | 14.07 | -4.195 |
P.Y.MeG.F.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 82 | 43 | 2,091 | 444 | -129.55589 | 24.415 | 298.15 | 0.586 | 12.829 | -3.825 |
MeL.P.S.S.MeV | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 77 | 36 | 2,648 | 547 | -115.58587 | 54.53 | 298.15 | 0.508 | 11.53 | -3.438 |
I.y.T.I.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 48 | 3,948 | 2,069 | -147.31166 | 53.899 | 298.15 | 0.305 | 12.849 | -3.831 |
Y.G.a.G.P | C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 59 | 32 | 579 | 312 | -97.93299 | 17.551 | 298.15 | 0.785 | 9.646 | -2.876 |
f.I.S.W.q | 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)[C@H](CO)NC1=O | 5 | 91 | 48 | 1,126 | 503 | -143.89759 | 24.399 | 298.15 | 0.552 | 10.392 | -3.098 |
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