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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.t.P.Mel.S | CC(C)C[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)N2CCC[C@H]2C(=O)N1C | 5 | 72 | 35 | 3,688 | 1,654 | -113.33137 | 29.669 | 298.15 | 0.814 | 11.949 | -3.562 |
MeA.MeA.V.A.W | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 76 | 38 | 1,842 | 219 | -115.28073 | 45.835 | 298.15 | 0.608 | 13.311 | -3.969 |
T.Y.G.P.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 36 | 1,032 | 662 | -112.39932 | 14.314 | 298.15 | 0.929 | 9.73 | -2.901 |
L.Q.Y.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 92 | 44 | 3,270 | 1,352 | -137.11178 | 54.359 | 298.15 | 0.217 | 12.881 | -3.841 |
Q.F.I.MeS.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 91 | 47 | 2,469 | 1,351 | -143.39378 | 23.189 | 298.15 | 0.557 | 11.942 | -3.56 |
Q.N.MeS.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 983 | 304 | -141.83666 | 34.882 | 298.15 | 0.34 | 9.78 | -2.916 |
N.Q.T.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 43 | 1,014 | 280 | -134.09635 | 51.319 | 298.15 | 0.429 | 11.171 | -3.331 |
L.G.C.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 68 | 35 | 3,486 | 1,889 | -108.52136 | 8.379 | 298.15 | 0.915 | 13.494 | -4.023 |
Y.A.Q.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 43 | 8,580 | 3,002 | -133.94099 | 17.077 | 298.15 | 0.747 | 15.55 | -4.636 |
I.Q.A.P.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 39 | 2,610 | 1,319 | -123.62696 | 34.577 | 298.15 | 0.458 | 11.525 | -3.436 |
T.N.L.P.N | 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(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 1,034 | 474 | -121.36122 | 26.167 | 298.15 | 0.256 | 10.067 | -3.002 |
N.C.Y.N.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 38 | 743 | 643 | -118.34902 | 22.576 | 298.15 | 1.242 | 8.497 | -2.533 |
V.Y.L.T.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 38 | 3,808 | 1,972 | -118.84497 | 27.751 | 298.15 | 1.005 | 12.584 | -3.752 |
W.S.Q.W.c | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 49 | 334 | 331 | -145.38382 | 10.846 | 298.15 | 0.864 | 7.311 | -2.18 |
L.Met.c.Y.Met | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 85 | 42 | 4,227 | 1,420 | -132.4945 | 16.474 | 298.15 | 0.608 | 13.498 | -4.025 |
S.L.C.G.a | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 58 | 29 | 2,481 | 1,269 | -93.61951 | 14.913 | 298.15 | 0.855 | 11.74 | -3.5 |
N.N.T.N.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 39 | 141 | 97 | -125.86733 | 31.219 | 298.15 | 0.36 | 5.701 | -1.7 |
T.n.F.n.Men | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 43 | 1,062 | 359 | -134.26512 | 68.118 | 298.15 | 0.494 | 8.16 | -2.433 |
Y.L.A.w.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 88 | 46 | 2,928 | 1,162 | -136.40681 | 15.732 | 298.15 | 0.84 | 13.241 | -3.948 |
p.p.W.MeQ.a | C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 82 | 43 | 4,179 | 1,857 | -129.2542 | 10.342 | 298.15 | 0.816 | 11.607 | -3.461 |
Q.I.G.Men.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 74 | 37 | 1,453 | 502 | -117.29924 | 18.727 | 298.15 | 0.527 | 11.322 | -3.376 |
f.Y.Q.MeG.Mel | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N1C | 5 | 90 | 46 | 1,571 | 501 | -139.33432 | 42.439 | 298.15 | 0.385 | 12.305 | -3.669 |
V.G.V.w.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 74 | 38 | 1,146 | 560 | -116.17771 | 73.627 | 298.15 | 0.199 | 10.004 | -2.983 |
MeL.W.q.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 92 | 45 | 3,197 | 1,312 | -137.61057 | 57.975 | 298.15 | 0.293 | 13.296 | -3.964 |
N.L.T.S.s | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 35 | 1,261 | 688 | -114.50397 | 33.001 | 298.15 | 0.516 | 10.402 | -3.101 |
F.F.P.V.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 45 | 2,112 | 845 | -134.24597 | 22.693 | 298.15 | 0.653 | 11.44 | -3.411 |
MeQ.P.Mel.L.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 97 | 43 | 9,038 | 1,669 | -136.1229 | 40.889 | 298.15 | 0.609 | 15.231 | -4.541 |
Mec.Mec.Q.c.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 5 | 80 | 43 | 3,693 | 2,470 | -131.51481 | 15.465 | 298.15 | 1.331 | 12.032 | -3.587 |
G.I.y.a.Mey | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 42 | 3,485 | 1,435 | -127.40753 | 21.353 | 298.15 | 0.683 | 13.814 | -4.119 |
MeG.L.C.V.P | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 33 | 2,972 | 507 | -104.38364 | 8.036 | 298.15 | 0.568 | 13.971 | -4.165 |
s.Y.I.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 1,481 | 820 | -141.13803 | 23.902 | 298.15 | 1.044 | 10.908 | -3.252 |
c.f.S.s.f | O=C1N[C@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 73 | 40 | 702 | 456 | -121.12903 | 28.204 | 298.15 | 0.941 | 8.423 | -2.511 |
N.Mec.L.T.F | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 41 | 1,874 | 716 | -127.68192 | 54.174 | 298.15 | 0.412 | 10.947 | -3.264 |
MeF.P.N.C.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 5 | 83 | 45 | 1,701 | 896 | -135.23114 | 12.04 | 298.15 | 0.708 | 11.341 | -3.381 |
P.Y.C.P.G | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 67 | 36 | 501 | 327 | -109.67238 | 14.022 | 298.15 | 1.137 | 9.091 | -2.711 |
MeT.I.I.F.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 44 | 1,638 | 398 | -137.10196 | 36.634 | 298.15 | 0.215 | 13.01 | -3.879 |
Men.MeW.Y.MeL.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 109 | 54 | 7,040 | 2,540 | -162.89638 | 47.863 | 298.15 | 0.515 | 13.742 | -4.097 |
L.W.s.l.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 49 | 4,067 | 1,714 | -147.80904 | 32.297 | 298.15 | 0.581 | 13.208 | -3.938 |
P.V.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 35 | 2,554 | 920 | -111.61731 | 19.894 | 298.15 | 0.742 | 12.745 | -3.8 |
G.MeV.S.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 37 | 1,885 | 569 | -115.67493 | 18.425 | 298.15 | 0.198 | 10.907 | -3.252 |
Met.G.MeT.a.W | C[C@H](O)[C@@H]1C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 75 | 39 | 4,150 | 1,414 | -120.24123 | 16.968 | 298.15 | 0.677 | 13.559 | -4.043 |
P.P.C.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 5 | 71 | 38 | 1,010 | 753 | -116.09017 | 13.594 | 298.15 | 1.114 | 9.077 | -2.706 |
T.S.P.W.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 74 | 40 | 685 | 492 | -123.293 | 13.278 | 298.15 | 0.8 | 8.874 | -2.646 |
V.A.G.W.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 67 | 35 | 2,107 | 722 | -105.77677 | 9.77 | 298.15 | 0.532 | 12.791 | -3.814 |
C.C.MeI.Q.MeF | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 84 | 42 | 4,501 | 1,769 | -130.0238 | 19.402 | 298.15 | 0.727 | 13.34 | -3.977 |
W.S.T.Y.W | C[C@@H](O)[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](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 53 | 451 | 286 | -155.50773 | 36.044 | 298.15 | 0.799 | 8.263 | -2.463 |
A.S.P.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 1,535 | 588 | -113.75527 | 37.427 | 298.15 | 0.446 | 10.772 | -3.212 |
Y.V.V.L.A | 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)[C@H](C)NC1=O | 5 | 82 | 39 | 3,015 | 1,171 | -121.11448 | 27.732 | 298.15 | 0.565 | 12.282 | -3.662 |
A.L.Q.F.Mec | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 80 | 40 | 2,061 | 801 | -123.61467 | 49.499 | 298.15 | 0.467 | 12.061 | -3.596 |
l.L.S.N.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 38 | 2,503 | 951 | -122.37104 | 39.612 | 298.15 | 0.32 | 11.912 | -3.552 |
C.Q.N.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 66 | 36 | 226 | 225 | -115.38093 | 17.222 | 298.15 | 0.966 | 6.731 | -2.007 |
N.G.I.F.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 70 | 36 | 1,632 | 508 | -110.86288 | 39.547 | 298.15 | 0.615 | 10.85 | -3.235 |
T.y.I.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 41 | 2,477 | 745 | -128.23742 | 46.34 | 298.15 | 0.525 | 12.304 | -3.668 |
C.MeT.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 6,132 | 2,090 | -125.24735 | 9.136 | 298.15 | 0.785 | 14.898 | -4.442 |
Q.T.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 65 | 33 | 700 | 177 | -107.27657 | 62.142 | 298.15 | 0.501 | 9.167 | -2.733 |
C.W.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 1,865 | 1,242 | -143.98822 | 22.424 | 298.15 | 0.945 | 10.496 | -3.129 |
Q.W.N.P.MeA | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 82 | 44 | 772 | 352 | -133.59647 | 37.374 | 298.15 | 0.912 | 9.376 | -2.795 |
I.Mey.Mef.F.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 108 | 53 | 12,001 | 3,270 | -157.22079 | 21.671 | 298.15 | 0.844 | 16.157 | -4.817 |
A.V.y.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](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 41 | 1,853 | 698 | -124.25087 | 49.533 | 298.15 | 0.474 | 10.206 | -3.043 |
MeL.T.G.MeI.a | CC[C@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1C | 5 | 75 | 34 | 3,748 | 716 | -109.37742 | 59.52 | 298.15 | 0.378 | 12.983 | -3.871 |
G.N.V.Mes.Mes | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 65 | 33 | 1,408 | 530 | -107.26329 | 45.479 | 298.15 | 0.295 | 10.362 | -3.089 |
T.Y.N.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 43 | 1,266 | 538 | -130.7315 | 26.857 | 298.15 | 0.431 | 10.102 | -3.012 |
W.i.MeI.Mef.y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 109 | 55 | 7,112 | 3,031 | -161.79579 | 20.424 | 298.15 | 0.951 | 14.942 | -4.455 |
S.Y.V.Meq.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 44 | 1,138 | 393 | -138.17285 | 47.881 | 298.15 | 0.431 | 9.452 | -2.818 |
MeA.MeN.MeA.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 76 | 36 | 4,562 | 809 | -115.04547 | 17.471 | 298.15 | 0.634 | 14.137 | -4.215 |
G.F.c.Y.c | O=C1CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 70 | 39 | 2,400 | 1,972 | -117.15767 | 9.764 | 298.15 | 1.281 | 11.669 | -3.479 |
Mew.N.Y.MeF.MeN | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 102 | 56 | 1,670 | 650 | -165.28713 | 29.09 | 298.15 | 0.301 | 11.592 | -3.456 |
G.t.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC1=O | 5 | 56 | 29 | 1,659 | 765 | -94.52221 | 23.125 | 298.15 | 0.728 | 10.851 | -3.235 |
Mef.I.F.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 100 | 47 | 7,943 | 2,912 | -141.4231 | 32.562 | 298.15 | 0.497 | 15.529 | -4.63 |
V.T.MeW.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 2,534 | 832 | -125.67646 | 14.56 | 298.15 | 0.353 | 12.928 | -3.854 |
Mel.a.W.Mel.a | CC(C)C[C@@H]1C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 42 | 7,208 | 1,975 | -127.94656 | 33.027 | 298.15 | 0.611 | 14.465 | -4.313 |
Men.N.MeT.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 87 | 44 | 4,073 | 1,069 | -137.26061 | 22.232 | 298.15 | 0.431 | 13.365 | -3.985 |
W.p.p.S.p | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]12 | 5 | 77 | 41 | 657 | 629 | -122.64931 | 9.636 | 298.15 | 0.949 | 9.196 | -2.742 |
F.Q.Mey.Y.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 93 | 51 | 2,144 | 1,431 | -152.04297 | 7.719 | 298.15 | 0.665 | 11.889 | -3.545 |
Mew.MeG.A.A.MeG | C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](C)NC1=O | 5 | 67 | 35 | 1,152 | 79 | -105.77992 | 66.431 | 298.15 | 0.325 | 11.631 | -3.468 |
I.f.T.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 97 | 44 | 13,239 | 4,051 | -136.92894 | 25.645 | 298.15 | 0.84 | 15.099 | -4.502 |
MeY.I.W.V.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](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 103 | 53 | 5,643 | 2,736 | -155.46585 | 28.423 | 298.15 | 0.589 | 13.747 | -4.099 |
N.N.T.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 81 | 41 | 1,113 | 229 | -132.03682 | 24.442 | 298.15 | 0.311 | 11.649 | -3.473 |
W.MeQ.I.Y.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 104 | 54 | 2,612 | 1,260 | -163.06709 | 47.336 | 298.15 | 0.41 | 11.152 | -3.325 |
A.L.W.W.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 47 | 4,021 | 1,836 | -137.90985 | 34.828 | 298.15 | 0.832 | 13.202 | -3.936 |
Q.S.L.MeV.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 73 | 35 | 2,161 | 877 | -112.70513 | 27.691 | 298.15 | 0.501 | 12.457 | -3.714 |
C.F.C.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 40 | 688 | 517 | -123.85491 | 11.566 | 298.15 | 1.091 | 9.32 | -2.779 |
N.S.F.S.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 38 | 438 | 350 | -117.98006 | 23.778 | 298.15 | 1.094 | 7.898 | -2.355 |
Mey.t.w.MeC.F | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 52 | 1,923 | 741 | -153.28022 | 23.94 | 298.15 | 0.506 | 11.006 | -3.281 |
q.F.T.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 40 | 808 | 383 | -125.41518 | 47.834 | 298.15 | 0.538 | 8.893 | -2.651 |
F.Y.C.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 43 | 3,617 | 2,643 | -129.82405 | 9.787 | 298.15 | 0.768 | 12.819 | -3.822 |
W.V.C.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 42 | 4,287 | 1,802 | -128.92465 | 7.865 | 298.15 | 0.782 | 14.142 | -4.217 |
P.V.Y.T.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 2,419 | 1,366 | -130.66812 | 36.461 | 298.15 | 0.597 | 11.176 | -3.332 |
Q.F.p.V.Y | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 2,570 | 1,327 | -138.32737 | 33.454 | 298.15 | 0.487 | 9.757 | -2.909 |
C.W.Q.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 45 | 1,553 | 888 | -137.84959 | 5.261 | 298.15 | 0.61 | 12.259 | -3.655 |
Men.Y.Y.P.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 5 | 90 | 49 | 969 | 302 | -148.89384 | 11.591 | 298.15 | 0.691 | 10.962 | -3.268 |
Q.V.N.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 37 | 1,305 | 580 | -118.38601 | 54.185 | 298.15 | 0.258 | 10.433 | -3.11 |
A.L.s.MeV.Meq | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 79 | 37 | 3,618 | 855 | -119.04093 | 47.944 | 298.15 | 0.367 | 12.884 | -3.841 |
N.C.Mef.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 2,943 | 1,050 | -121.34115 | 30.758 | 298.15 | 0.493 | 11.842 | -3.531 |
A.N.Y.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 65 | 35 | 1,410 | 537 | -108.60877 | 16.781 | 298.15 | 0.81 | 11.636 | -3.469 |
Mes.MeG.F.S.MeG | CN1CC(=O)N(C)[C@H](CO)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C1=O | 5 | 65 | 34 | 1,235 | 226 | -106.16095 | 35.434 | 298.15 | 0.338 | 11.113 | -3.313 |
c.W.G.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 5 | 81 | 43 | 3,595 | 2,678 | -127.07716 | 7.488 | 298.15 | 0.918 | 12.588 | -3.753 |
W.Y.I.A.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 91 | 48 | 1,420 | 696 | -143.90678 | 31.095 | 298.15 | 0.28 | 10.426 | -3.109 |
T.Y.S.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 84 | 41 | 2,528 | 940 | -129.24249 | 29.319 | 298.15 | 0.465 | 11.63 | -3.468 |
W.C.MeF.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 88 | 46 | 4,340 | 2,844 | -136.6554 | 10.174 | 298.15 | 1.008 | 13.657 | -4.072 |
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