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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeV.F.MeV.Q.Meq | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 95 | 46 | 2,839 | 589 | -142.6934 | 32.408 | 298.15 | 0.467 | 13.226 | -3.943 |
G.L.Q.f.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 82 | 40 | 2,574 | 519 | -123.53317 | 29.098 | 298.15 | 0.352 | 12.477 | -3.72 |
MeC.MeC.S.Q.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CS | 5 | 67 | 35 | 793 | 327 | -113.76227 | 43.975 | 298.15 | 0.764 | 8.558 | -2.552 |
W.W.P.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 492 | 490 | -147.46477 | 9.195 | 298.15 | 1.173 | 8.674 | -2.586 |
W.F.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 98 | 52 | 1,309 | 411 | -153.19876 | 18.718 | 298.15 | 0.348 | 11.669 | -3.479 |
S.A.MeN.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 1,255 | 182 | -121.26366 | 52.34 | 298.15 | 0.256 | 11.552 | -3.444 |
N.S.A.N.Q | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 36 | 232 | 140 | -116.20106 | 37.977 | 298.15 | 0.507 | 5.805 | -1.731 |
Q.s.MeT.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 39 | 2,624 | 1,299 | -126.43513 | 23.753 | 298.15 | 0.803 | 12.015 | -3.582 |
L.MeQ.G.P.Met | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 77 | 37 | 6,380 | 1,742 | -118.0321 | 12.524 | 298.15 | 0.773 | 14.221 | -4.24 |
L.V.Mel.MeW.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 104 | 50 | 8,935 | 3,710 | -149.16777 | 75.531 | 298.15 | 0.235 | 15.182 | -4.526 |
A.L.I.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 65 | 30 | 3,777 | 842 | -95.81055 | 11.449 | 298.15 | 0.642 | 14.185 | -4.229 |
N.c.G.Y.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 5 | 60 | 34 | 1,129 | 984 | -105.51515 | 15.404 | 298.15 | 1.395 | 9.771 | -2.913 |
W.G.Y.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 46 | 3,961 | 2,695 | -137.40789 | 33.031 | 298.15 | 0.677 | 13.119 | -3.911 |
L.C.L.Mel.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 94 | 43 | 7,654 | 3,281 | -132.94667 | 60.978 | 298.15 | 0.347 | 14.478 | -4.317 |
V.N.S.Q.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 823 | 306 | -112.87123 | 58.617 | 298.15 | 0.4 | 8.948 | -2.668 |
G.L.V.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 35 | 3,664 | 1,173 | -111.64503 | 68.806 | 298.15 | 0.268 | 14.083 | -4.199 |
T.W.Q.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 278 | 140 | -150.39725 | 28.118 | 298.15 | 0.436 | 7.542 | -2.249 |
Men.Mew.Y.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 101 | 54 | 2,248 | 778 | -158.79681 | 40.211 | 298.15 | 0.415 | 11.997 | -3.577 |
V.W.MeQ.A.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 44 | 1,498 | 707 | -134.60489 | 40.544 | 298.15 | 0.361 | 11.296 | -3.368 |
L.Q.G.I.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 36 | 2,639 | 403 | -114.97734 | 36.298 | 298.15 | 0.393 | 12.825 | -3.824 |
Mef.F.T.P.Y | C[C@@H](O)[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]2CCCN2C1=O | 5 | 92 | 49 | 895 | 211 | -144.45048 | 34.686 | 298.15 | 0.42 | 10.682 | -3.185 |
N.Y.L.Mey.N | CC(C)C[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](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 49 | 2,167 | 785 | -149.90775 | 10.963 | 298.15 | 0.827 | 13.002 | -3.876 |
Mec.N.I.Mec.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 78 | 39 | 4,539 | 1,391 | -124.79278 | 10.015 | 298.15 | 0.769 | 13.694 | -4.083 |
W.L.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 5,757 | 3,401 | -130.18017 | 20.779 | 298.15 | 0.893 | 13.053 | -3.892 |
MeL.F.S.N.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 89 | 43 | 3,082 | 607 | -133.92807 | 34.436 | 298.15 | 0.368 | 13.287 | -3.962 |
W.L.V.W.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 103 | 54 | 4,830 | 2,670 | -155.96593 | 34.007 | 298.15 | 0.382 | 12.222 | -3.644 |
Mec.Q.G.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 69 | 37 | 1,834 | 1,053 | -115.02135 | 20.288 | 298.15 | 0.953 | 11.457 | -3.416 |
L.W.Mei.Q.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 93 | 46 | 3,623 | 1,992 | -140.85466 | 49.479 | 298.15 | 0.215 | 11.845 | -3.531 |
Mes.MeG.N.P.MeG | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@H](CO)C1=O | 5 | 62 | 32 | 1,880 | 359 | -102.18815 | 28.511 | 298.15 | 0.623 | 11.13 | -3.318 |
T.S.Q.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 37 | 655 | 215 | -118.93325 | 44.488 | 298.15 | 0.41 | 9.533 | -2.842 |
P.P.V.W.Y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 47 | 2,475 | 1,340 | -138.56168 | 14.184 | 298.15 | 0.987 | 11.759 | -3.506 |
Mei.p.n.Meq.Meq | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 44 | 2,829 | 311 | -139.61021 | 16.864 | 298.15 | 0.284 | 12.374 | -3.689 |
I.a.MeW.L.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC1=O | 5 | 102 | 51 | 8,645 | 2,465 | -150.57589 | 25.19 | 298.15 | 0.581 | 15.328 | -4.57 |
G.I.q.W.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 86 | 43 | 2,543 | 1,188 | -131.27481 | 18.406 | 298.15 | 0.464 | 12.291 | -3.664 |
V.A.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 34 | 3,383 | 1,129 | -109.37791 | 50.613 | 298.15 | 0.537 | 12.45 | -3.712 |
A.MeS.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 61 | 30 | 1,945 | 457 | -97.60485 | 17.314 | 298.15 | 0.396 | 12.977 | -3.869 |
C.Q.T.s.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 5 | 64 | 34 | 1,083 | 779 | -110.59833 | 7.873 | 298.15 | 0.761 | 9.783 | -2.917 |
Mey.G.V.P.Mew | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 46 | 2,408 | 495 | -136.39726 | 10.08 | 298.15 | 0.516 | 13.932 | -4.154 |
L.n.S.A.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 4,551 | 2,161 | -125.33861 | 11.154 | 298.15 | 0.824 | 12.953 | -3.862 |
f.N.G.G.W | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 5 | 72 | 41 | 618 | 532 | -120.82472 | 17.297 | 298.15 | 0.984 | 8.16 | -2.433 |
W.c.y.G.MeQ | CN1C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 5 | 83 | 46 | 1,020 | 590 | -137.65368 | 10.99 | 298.15 | 0.694 | 10.272 | -3.063 |
P.A.Y.Y.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 1,364 | 622 | -123.23342 | 11.654 | 298.15 | 0.598 | 11.519 | -3.434 |
F.P.T.V.Y | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 1,102 | 250 | -132.72995 | 18.641 | 298.15 | 0.538 | 12.413 | -3.701 |
T.C.I.F.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 41 | 4,711 | 2,022 | -127.51444 | 28.782 | 298.15 | 0.573 | 13.261 | -3.954 |
L.Y.V.A.A | 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](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 37 | 3,638 | 1,340 | -114.78037 | 15.112 | 298.15 | 0.617 | 13.145 | -3.919 |
S.W.Mec.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 39 | 1,851 | 795 | -119.42283 | 11.437 | 298.15 | 0.58 | 12.098 | -3.607 |
c.I.Y.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O | 5 | 91 | 46 | 5,870 | 3,666 | -140.15768 | 11.191 | 298.15 | 0.828 | 12.502 | -3.727 |
P.S.p.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 72 | 35 | 1,425 | 587 | -109.52588 | 14.441 | 298.15 | 0.933 | 11.326 | -3.377 |
N.MeL.N.T.F | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 84 | 43 | 2,723 | 1,031 | -134.09484 | 42.37 | 298.15 | 0.539 | 11.47 | -3.42 |
Y.W.W.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 105 | 58 | 3,128 | 1,746 | -165.43237 | 33.802 | 298.15 | 0.592 | 10.602 | -3.161 |
P.T.Q.w.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 44 | 294 | 138 | -135.23699 | 67.663 | 298.15 | 0.476 | 6.736 | -2.008 |
a.Y.T.MeT.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 5 | 78 | 39 | 1,399 | 218 | -122.91959 | 33.445 | 298.15 | 0.366 | 12.678 | -3.78 |
Q.P.G.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 35 | 135 | 65 | -111.86847 | 31.994 | 298.15 | 0.42 | 5.856 | -1.746 |
T.N.P.S.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 37 | 112 | 70 | -119.09829 | 66.662 | 298.15 | 0.377 | 4.253 | -1.268 |
P.G.T.S.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 57 | 30 | 792 | 566 | -97.49088 | 19.72 | 298.15 | 0.973 | 8.669 | -2.585 |
I.Q.Y.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 97 | 49 | 6,217 | 3,433 | -149.73795 | 14.533 | 298.15 | 0.597 | 13.34 | -3.977 |
MeG.Y.G.t.Meq | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 72 | 38 | 1,551 | 424 | -119.00616 | 11.758 | 298.15 | 0.711 | 12.375 | -3.69 |
G.S.T.W.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 40 | 340 | 228 | -123.57452 | 52.828 | 298.15 | 0.824 | 6.211 | -1.852 |
Q.V.W.Mew.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 1,502 | 707 | -154.80954 | 76.336 | 298.15 | 0.321 | 10.34 | -3.083 |
s.I.MeI.Mec.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 73 | 34 | 4,324 | 1,159 | -109.45241 | 22.907 | 298.15 | 0.508 | 13.981 | -4.168 |
A.C.W.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 39 | 905 | 412 | -117.51333 | 35.338 | 298.15 | 0.462 | 9.998 | -2.981 |
F.T.T.F.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 42 | 966 | 384 | -127.47267 | 16.814 | 298.15 | 0.55 | 10.146 | -3.025 |
G.T.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 58 | 29 | 437 | 89 | -94.44556 | 85.414 | 298.15 | 0.228 | 8.447 | -2.519 |
P.C.q.C.Meq | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 5 | 73 | 38 | 1,631 | 1,211 | -120.62398 | 13.054 | 298.15 | 1.14 | 10.05 | -2.996 |
Y.T.W.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 44 | 840 | 363 | -132.87379 | 25.612 | 298.15 | 0.586 | 9.87 | -2.943 |
S.F.s.s.s | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccccc1 | 5 | 64 | 35 | 506 | 441 | -111.11921 | 36.18 | 298.15 | 1.319 | 7.817 | -2.331 |
Mel.P.N.S.G | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 5 | 68 | 34 | 1,184 | 575 | -108.52835 | 29.266 | 298.15 | 0.527 | 10.157 | -3.028 |
Q.I.V.y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 1,532 | 856 | -131.67466 | 42.602 | 298.15 | 0.241 | 11.821 | -3.524 |
I.G.L.G.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 59 | 28 | 2,293 | 987 | -89.472 | 26.612 | 298.15 | 0.656 | 12.434 | -3.707 |
p.F.p.MeL.Mec | CC(C)C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 84 | 41 | 3,342 | 905 | -124.59193 | 22.778 | 298.15 | 0.385 | 11.995 | -3.576 |
G.N.P.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 81 | 42 | 1,461 | 579 | -127.09257 | 16.612 | 298.15 | 0.464 | 11.431 | -3.408 |
Met.T.t.G.MeS | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 66 | 33 | 1,958 | 464 | -108.91144 | 56.669 | 298.15 | 0.275 | 11.732 | -3.498 |
A.L.Meq.C.MeS | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 74 | 36 | 2,050 | 523 | -115.95666 | 26.792 | 298.15 | 0.378 | 11.725 | -3.496 |
G.MeG.C.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)CNC1=O | 5 | 57 | 28 | 1,711 | 518 | -89.55671 | 30.078 | 298.15 | 0.526 | 11.795 | -3.517 |
W.F.MeA.MeA.MeA | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 83 | 43 | 2,334 | 318 | -126.9923 | 48.982 | 298.15 | 0.321 | 13.863 | -4.133 |
C.W.Mel.F.P | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 47 | 8,727 | 4,387 | -138.73367 | 4.521 | 298.15 | 1.196 | 15.394 | -4.59 |
I.Men.Meq.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 89 | 42 | 3,250 | 513 | -133.12687 | 30.417 | 298.15 | 0.382 | 13.282 | -3.96 |
W.A.A.l.Mes | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 77 | 39 | 3,637 | 890 | -119.34594 | 21.128 | 298.15 | 0.698 | 12.944 | -3.859 |
C.V.G.N.q | 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)CNC1=O | 5 | 65 | 34 | 270 | 77 | -108.89094 | 12.535 | 298.15 | 0.36 | 9.695 | -2.89 |
G.Q.W.Mec.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 76 | 41 | 973 | 542 | -125.92285 | 20.332 | 298.15 | 0.56 | 9.405 | -2.804 |
G.S.C.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 66 | 36 | 520 | 436 | -111.83995 | 28.045 | 298.15 | 1.236 | 8.044 | -2.398 |
V.V.I.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 41 | 5,225 | 1,497 | -124.77911 | 6.304 | 298.15 | 0.502 | 14.725 | -4.39 |
A.Mec.Mev.S.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 65 | 32 | 2,964 | 695 | -104.01576 | 19.688 | 298.15 | 0.666 | 12.685 | -3.782 |
V.C.I.F.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 1,240 | 474 | -126.78263 | 72.027 | 298.15 | 0.305 | 10.758 | -3.207 |
p.q.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](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 82 | 43 | 226 | 226 | -136.63032 | 27.503 | 298.15 | 1.032 | 6.025 | -1.796 |
T.A.Q.t.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 35 | 370 | 72 | -114.51954 | 99.206 | 298.15 | 0.026 | 8.169 | -2.436 |
W.G.W.p.Q | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 48 | 621 | 617 | -140.23419 | 12.275 | 298.15 | 1.159 | 8.052 | -2.401 |
V.V.S.Q.MeQ | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 39 | 1,061 | 178 | -125.54133 | 66.258 | 298.15 | 0.224 | 10.716 | -3.195 |
Mev.Mev.q.V.A | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 81 | 37 | 3,138 | 279 | -118.14535 | 62.47 | 298.15 | 0.373 | 13.782 | -4.109 |
F.T.W.N.w | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 54 | 1,009 | 553 | -157.033 | 26.159 | 298.15 | 0.86 | 9.104 | -2.714 |
C.L.Q.V.P | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 37 | 2,760 | 1,494 | -117.21546 | 41.296 | 298.15 | 0.455 | 11.601 | -3.459 |
y.T.V.MeF.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 45 | 4,229 | 1,381 | -136.90529 | 18.893 | 298.15 | 0.601 | 11.715 | -3.493 |
C.P.F.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 2,455 | 1,300 | -131.90251 | 6.149 | 298.15 | 0.572 | 12.836 | -3.827 |
T.A.S.MeL.MeN | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 74 | 36 | 1,847 | 428 | -116.76877 | 5.656 | 298.15 | 0.234 | 12.21 | -3.64 |
P.F.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 87 | 45 | 3,238 | 1,353 | -132.32448 | 14.939 | 298.15 | 0.672 | 13.085 | -3.901 |
V.Meq.Meq.Q.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 94 | 48 | 1,894 | 390 | -150.10344 | 59.052 | 298.15 | 0.447 | 11.504 | -3.43 |
V.MeG.A.l.Y | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 37 | 5,072 | 1,459 | -114.78276 | 11.518 | 298.15 | 0.671 | 14.269 | -4.254 |
MeL.T.P.T.W | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 44 | 5,375 | 2,191 | -135.06618 | 26.393 | 298.15 | 0.915 | 14.242 | -4.246 |
MeF.MeG.S.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N1C | 5 | 85 | 40 | 4,666 | 629 | -124.26269 | 20.658 | 298.15 | 0.443 | 14.975 | -4.465 |
F.P.C.s.s | O=C1N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 5 | 67 | 36 | 760 | 596 | -111.56372 | 24.015 | 298.15 | 1.112 | 7.939 | -2.367 |
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