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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.G.W.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 63 | 35 | 1,187 | 903 | -106.75279 | 12.615 | 298.15 | 1.246 | 10.472 | -3.122 |
S.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](CO)NC1=O | 5 | 60 | 32 | 617 | 408 | -103.36668 | 25.947 | 298.15 | 0.869 | 7.775 | -2.318 |
L.C.C.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 1,984 | 1,432 | -112.04558 | 18.9 | 298.15 | 0.974 | 10.939 | -3.261 |
L.Mei.G.S.Y | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 80 | 39 | 3,217 | 1,300 | -122.0054 | 13.1 | 298.15 | 0.63 | 13.93 | -4.153 |
Q.V.W.P.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 975 | 506 | -139.92846 | 32.76 | 298.15 | 0.559 | 8.454 | -2.521 |
A.Q.T.V.T | CC(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)O)NC1=O | 5 | 71 | 35 | 638 | 133 | -113.6158 | 56.636 | 298.15 | 0.321 | 10.433 | -3.11 |
P.I.W.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 1,330 | 456 | -136.60024 | 47.124 | 298.15 | 0.404 | 10.772 | -3.212 |
F.L.Y.C.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 3,034 | 2,151 | -136.24187 | 8.64 | 298.15 | 1.065 | 12.797 | -3.815 |
F.a.MeW.A.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 94 | 51 | 1,702 | 524 | -146.46597 | 28.01 | 298.15 | 0.603 | 12.151 | -3.623 |
F.Q.A.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 44 | 1,869 | 858 | -132.99846 | 41.648 | 298.15 | 0.271 | 10.777 | -3.213 |
G.P.P.L.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 5 | 61 | 30 | 460 | 140 | -93.79125 | 17.008 | 298.15 | 0.467 | 9.45 | -2.817 |
Mes.n.L.W.MeA | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 43 | 3,156 | 1,343 | -132.17071 | 21.644 | 298.15 | 0.47 | 12.712 | -3.79 |
Q.MeC.Mey.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 44 | 3,708 | 856 | -137.19556 | 30.484 | 298.15 | 0.485 | 13.606 | -4.057 |
y.MeW.Mel.Y.P | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 105 | 55 | 6,458 | 2,632 | -161.70283 | 7.027 | 298.15 | 0.831 | 15.745 | -4.694 |
Mec.A.N.F.Q | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 40 | 1,719 | 1,059 | -123.77411 | 26.172 | 298.15 | 0.789 | 10.058 | -2.999 |
Y.C.G.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 66 | 35 | 1,462 | 604 | -109.4245 | 26.244 | 298.15 | 0.486 | 10.906 | -3.252 |
A.C.N.N.Y | 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](CS)NC1=O | 5 | 70 | 39 | 644 | 394 | -121.51689 | 19.49 | 298.15 | 1.025 | 9.439 | -2.814 |
I.V.f.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 94 | 45 | 4,100 | 1,090 | -135.09211 | 42.657 | 298.15 | 0.344 | 12.773 | -3.808 |
A.L.P.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 1,584 | 354 | -108.37009 | 24.525 | 298.15 | 0.475 | 12.762 | -3.805 |
N.N.S.Q.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 37 | 121 | 121 | -119.44793 | 18.992 | 298.15 | 0.624 | 5.393 | -1.608 |
S.Q.F.MeA.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 78 | 40 | 1,407 | 317 | -125.33163 | 46.586 | 298.15 | 0.233 | 11.595 | -3.457 |
Men.P.W.P.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CC(N)=O | 5 | 86 | 46 | 2,299 | 1,534 | -138.91592 | 9.679 | 298.15 | 1.272 | 11.084 | -3.305 |
a.I.P.A.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 30 | 1,367 | 79 | -94.80557 | 52.652 | 298.15 | 0.394 | 12.036 | -3.588 |
t.Y.N.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)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 | 76 | 40 | 1,395 | 811 | -125.42395 | 37.826 | 298.15 | 0.492 | 9.527 | -2.84 |
I.T.G.t.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 34 | 1,367 | 428 | -110.44263 | 39.298 | 298.15 | 0.585 | 10.857 | -3.237 |
Mei.C.Mei.V.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 85 | 38 | 5,751 | 1,582 | -122.12762 | 11.233 | 298.15 | 0.493 | 14.593 | -4.351 |
Mel.I.C.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 39 | 5,797 | 2,664 | -124.55239 | 18.271 | 298.15 | 0.55 | 13.729 | -4.093 |
Mey.F.MeS.Mev.MeG | CC(C)[C@@H]1C(=O)N(C)CC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 87 | 44 | 5,342 | 601 | -133.73179 | 32.526 | 298.15 | 0.367 | 14.981 | -4.467 |
Mey.V.Y.Y.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 103 | 56 | 4,996 | 2,898 | -165.34523 | 14.647 | 298.15 | 0.778 | 12.967 | -3.866 |
I.i.T.Q.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 41 | 4,364 | 1,729 | -131.7122 | 64.445 | 298.15 | 0.188 | 13.968 | -4.164 |
V.A.V.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 78 | 35 | 3,037 | 340 | -110.64287 | 37.29 | 298.15 | 0.637 | 13.499 | -4.025 |
F.f.I.Mel.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 92 | 45 | 6,547 | 2,911 | -135.98734 | 44.441 | 298.15 | 0.423 | 12.74 | -3.799 |
G.C.Y.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 39 | 1,708 | 1,121 | -121.35374 | 15.78 | 298.15 | 0.895 | 11.574 | -3.451 |
Y.P.A.G.G | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 5 | 59 | 32 | 216 | 83 | -97.93206 | 30.056 | 298.15 | 0.583 | 7.902 | -2.356 |
Mes.C.Mes.A.F | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 36 | 3,028 | 1,161 | -112.5722 | 11.117 | 298.15 | 0.45 | 13.428 | -4.004 |
G.G.S.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 5 | 56 | 30 | 35 | 35 | -95.86475 | 84.941 | 298.15 | 0.305 | 1.347 | -0.402 |
C.S.Met.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 33 | 1,244 | 385 | -107.27065 | 34.844 | 298.15 | 0.321 | 10.592 | -3.158 |
W.Mes.MeV.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 48 | 2,916 | 1,184 | -144.63981 | 51.539 | 298.15 | 0.385 | 12.541 | -3.739 |
Men.N.Q.W.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 5 | 93 | 52 | 351 | 179 | -156.90377 | 16.716 | 298.15 | 0.643 | 9.27 | -2.764 |
T.W.S.A.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 849 | 498 | -123.57175 | 45.393 | 298.15 | 0.737 | 8.402 | -2.505 |
F.F.I.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 91 | 48 | 3,180 | 2,007 | -141.46438 | 13.558 | 298.15 | 0.952 | 13.087 | -3.902 |
L.Q.G.Mel.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 39 | 1,893 | 610 | -124.64363 | 66.491 | 298.15 | 0.235 | 12.507 | -3.729 |
Mef.V.F.C.C | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 42 | 4,692 | 2,432 | -125.74915 | 19.197 | 298.15 | 0.768 | 12.965 | -3.865 |
Q.F.W.V.V | CC(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](C(C)C)NC1=O | 5 | 93 | 48 | 1,494 | 439 | -142.99979 | 61.969 | 298.15 | 0.351 | 11.717 | -3.493 |
C.Q.w.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 615 | 319 | -129.08656 | 43.034 | 298.15 | 0.665 | 8.267 | -2.465 |
S.V.C.Mec.T | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 66 | 33 | 3,936 | 2,007 | -107.26894 | 19.171 | 298.15 | 0.908 | 12.868 | -3.837 |
Meq.L.Men.A.P | CC(C)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](CC(N)=O)N(C)C1=O | 5 | 80 | 39 | 4,344 | 1,246 | -123.6289 | 29.39 | 298.15 | 0.62 | 13.205 | -3.937 |
L.P.Y.Y.N | CC(C)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]2CCCN2C1=O | 5 | 89 | 47 | 3,186 | 1,498 | -142.39666 | 6.454 | 298.15 | 0.808 | 12.913 | -3.85 |
N.Y.MeG.N.s | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 5 | 70 | 39 | 1,365 | 888 | -122.33296 | 16.993 | 298.15 | 0.802 | 9.768 | -2.912 |
Y.c.I.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 43 | 3,172 | 2,153 | -130.64225 | 9.216 | 298.15 | 1.042 | 12.358 | -3.685 |
S.Y.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 1,938 | 1,361 | -141.13841 | 14.55 | 298.15 | 0.639 | 11.064 | -3.299 |
MeV.S.V.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 43 | 4,698 | 1,840 | -132.009 | 61.036 | 298.15 | 0.562 | 11.796 | -3.517 |
i.Mev.Y.F.Mei | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 101 | 48 | 7,854 | 1,794 | -145.49552 | 34.816 | 298.15 | 0.36 | 14.413 | -4.297 |
T.F.G.Q.t | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 38 | 839 | 314 | -119.0007 | 58.83 | 298.15 | 0.642 | 8.947 | -2.667 |
S.W.S.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 78 | 44 | 1,316 | 1,164 | -133.76466 | 8.035 | 298.15 | 1.06 | 9.934 | -2.962 |
L.F.C.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 1,810 | 1,028 | -117.27779 | 34.543 | 298.15 | 0.803 | 9.564 | -2.851 |
L.V.N.W.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 45 | 1,810 | 387 | -137.77479 | 54.898 | 298.15 | 0.411 | 11.296 | -3.368 |
L.C.Mev.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 80 | 39 | 2,632 | 1,204 | -120.36291 | 35.086 | 298.15 | 0.492 | 11.716 | -3.493 |
G.A.V.N.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 31 | 1,133 | 303 | -99.14289 | 69.699 | 298.15 | 0.317 | 10.347 | -3.085 |
T.I.Mev.i.s | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 5 | 82 | 37 | 3,301 | 1,038 | -119.77429 | 30.345 | 298.15 | 0.467 | 13.019 | -3.882 |
W.F.w.Y.MeN | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 5 | 106 | 60 | 2,870 | 1,978 | -171.92801 | 10.649 | 298.15 | 0.931 | 11.931 | -3.557 |
I.G.V.Q.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 5 | 76 | 37 | 1,242 | 130 | -118.30811 | 49.589 | 298.15 | 0.43 | 11.902 | -3.549 |
T.Q.Y.C.p | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 41 | 1,131 | 781 | -127.58235 | 15.272 | 298.15 | 1.061 | 10.04 | -2.994 |
V.P.N.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 73 | 35 | 1,338 | 317 | -110.8033 | 28.829 | 298.15 | 0.376 | 12.137 | -3.619 |
A.L.A.C.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 3,766 | 1,485 | -107.61363 | 20.664 | 298.15 | 0.877 | 12.89 | -3.843 |
F.A.MeY.T.MeY | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 49 | 3,856 | 1,163 | -146.3653 | 22.16 | 298.15 | 0.581 | 13.988 | -4.17 |
L.Y.MeC.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 51 | 5,950 | 3,673 | -152.79039 | 7.111 | 298.15 | 0.851 | 14.412 | -4.297 |
V.P.L.V.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 37 | 1,471 | 410 | -117.13659 | 68.492 | 298.15 | 0.214 | 12.294 | -3.666 |
Q.W.F.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 2,501 | 1,614 | -143.89139 | 16.215 | 298.15 | 0.814 | 11.844 | -3.531 |
A.I.S.MeQ.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 74 | 36 | 2,025 | 335 | -114.86901 | 54.08 | 298.15 | 0.55 | 10.948 | -3.264 |
l.MeV.F.F.Mes | CC(C)C[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 92 | 45 | 2,234 | 309 | -135.99111 | 40.541 | 298.15 | 0.28 | 13.408 | -3.997 |
W.V.MeG.V.N | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 41 | 1,986 | 615 | -124.94316 | 46.55 | 298.15 | 0.296 | 10.977 | -3.273 |
I.Mey.W.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 100 | 51 | 4,686 | 1,378 | -153.405 | 19.254 | 298.15 | 0.732 | 13.703 | -4.085 |
C.A.S.Q.T | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 63 | 33 | 583 | 293 | -107.35456 | 53.1 | 298.15 | 0.717 | 8.025 | -2.393 |
Mec.i.W.Y.n | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 3,567 | 2,098 | -147.15359 | 22.13 | 298.15 | 0.786 | 11.854 | -3.534 |
I.N.L.MeS.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 44 | 6,328 | 1,916 | -138.00258 | 9.385 | 298.15 | 0.534 | 15.037 | -4.483 |
Meq.Q.V.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 88 | 41 | 2,157 | 291 | -130.9789 | 71.566 | 298.15 | 0.184 | 14.136 | -4.215 |
N.Q.I.Meq.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 86 | 42 | 1,957 | 576 | -134.30355 | 59.589 | 298.15 | 0.208 | 12.638 | -3.768 |
G.i.c.P.Y | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 5 | 72 | 37 | 2,591 | 1,114 | -113.84804 | 7.899 | 298.15 | 0.986 | 13.106 | -3.908 |
V.T.F.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 47 | 3,449 | 1,052 | -140.56845 | 43.973 | 298.15 | 0.388 | 12.192 | -3.635 |
G.A.W.Mey.c | C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 2,565 | 1,321 | -124.82088 | 13.319 | 298.15 | 0.665 | 11.974 | -3.57 |
W.V.MeT.G.MeT | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 81 | 41 | 2,815 | 953 | -126.57461 | 34.492 | 298.15 | 0.405 | 13.039 | -3.888 |
Q.Q.y.C.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 47 | 1,153 | 751 | -142.74404 | 13.817 | 298.15 | 0.967 | 9.926 | -2.959 |
MeQ.Y.t.MeN.P | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 86 | 45 | 4,575 | 2,250 | -140.32347 | 15.327 | 298.15 | 0.834 | 13.064 | -3.895 |
F.S.y.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 88 | 45 | 2,670 | 1,074 | -137.8003 | 19.887 | 298.15 | 0.529 | 13.005 | -3.877 |
c.Q.I.W.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 44 | 1,690 | 978 | -135.4228 | 12.058 | 298.15 | 0.481 | 11.188 | -3.336 |
MeQ.MeQ.F.F.MeC | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CS | 5 | 94 | 49 | 2,588 | 823 | -148.1559 | 22.602 | 298.15 | 0.629 | 12.226 | -3.645 |
A.W.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 71 | 37 | 1,474 | 759 | -113.00814 | 28.707 | 298.15 | 0.469 | 11.277 | -3.362 |
N.N.G.L.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 40 | 1,430 | 753 | -124.60561 | 24.079 | 298.15 | 0.967 | 10.434 | -3.111 |
L.Q.T.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 46 | 2,648 | 624 | -141.67759 | 45.489 | 298.15 | 0.399 | 13.796 | -4.113 |
L.Y.Q.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 1,191 | 521 | -125.34234 | 20.889 | 298.15 | 0.465 | 11.422 | -3.406 |
I.G.P.Y.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 85 | 44 | 4,181 | 1,736 | -132.73349 | 14.73 | 298.15 | 0.841 | 13.669 | -4.076 |
F.C.P.A.Mef | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 78 | 41 | 450 | 80 | -121.49588 | 80.673 | 298.15 | 0.292 | 8.524 | -2.541 |
T.S.q.A.Y | 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](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 39 | 1,204 | 718 | -123.07495 | 18.8 | 298.15 | 0.432 | 9.528 | -2.841 |
Q.MeN.a.f.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 86 | 43 | 3,993 | 824 | -133.1922 | 37.935 | 298.15 | 0.682 | 13.649 | -4.069 |
P.Y.T.Y.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 52 | 1,189 | 583 | -153.10363 | 3.073 | 298.15 | 0.569 | 12.021 | -3.584 |
MeV.MeT.N.N.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 83 | 40 | 1,831 | 134 | -128.69632 | 97.656 | 298.15 | 0.055 | 12.3 | -3.667 |
T.F.Meq.MeT.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 45 | 914 | 177 | -141.32978 | 79.507 | 298.15 | 0.136 | 9.713 | -2.896 |
G.V.T.C.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 36 | 1,957 | 843 | -112.59134 | 47.204 | 298.15 | 0.786 | 10.923 | -3.257 |
Mew.i.N.P.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 43 | 1,384 | 532 | -130.26552 | 23.055 | 298.15 | 0.431 | 12.166 | -3.627 |
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