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.S.G.C.MeQ | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 68 | 34 | 1,460 | 365 | -109.62196 | 55.069 | 298.15 | 0.291 | 10.08 | -3.005 |
L.MeN.I.G.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 85 | 41 | 6,089 | 1,703 | -126.69553 | 24.54 | 298.15 | 0.507 | 14.645 | -4.366 |
MeI.MeS.W.N.C | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 85 | 44 | 2,707 | 1,172 | -135.40975 | 25.571 | 298.15 | 0.547 | 11.91 | -3.551 |
MeY.S.W.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 86 | 46 | 1,404 | 726 | -138.38619 | 40.565 | 298.15 | 0.463 | 10.463 | -3.119 |
Y.A.N.W.I | 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)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 47 | 2,022 | 1,102 | -140.73804 | 9.785 | 298.15 | 0.673 | 11.807 | -3.52 |
C.MeI.P.Mef.P | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 5 | 84 | 41 | 3,954 | 865 | -124.58826 | 7.826 | 298.15 | 0.46 | 13.062 | -3.895 |
Mes.MeY.Men.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 93 | 45 | 7,806 | 3,531 | -141.16777 | 32.204 | 298.15 | 0.703 | 13.962 | -4.163 |
Mev.MeS.T.Mev.Q | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 39 | 5,195 | 1,305 | -126.27333 | 43.172 | 298.15 | 0.71 | 12.729 | -3.795 |
T.A.N.N.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 350 | 149 | -119.37154 | 47.965 | 298.15 | 0.444 | 7.313 | -2.18 |
L.Mei.A.C.Mey | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 86 | 41 | 7,992 | 2,654 | -127.52685 | 16.647 | 298.15 | 0.889 | 14.181 | -4.228 |
Mec.c.MeW.P.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 88 | 44 | 5,345 | 2,296 | -133.42087 | 26.297 | 298.15 | 0.738 | 12.85 | -3.831 |
P.I.MeA.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C1=O | 5 | 72 | 33 | 3,778 | 425 | -104.30214 | 33.367 | 298.15 | 0.425 | 13.373 | -3.987 |
W.P.F.i.p | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 5 | 91 | 47 | 1,351 | 420 | -137.64778 | 34.61 | 298.15 | 0.682 | 10.02 | -2.987 |
MeL.w.Mew.MeA.V | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 102 | 51 | 7,836 | 2,179 | -150.57254 | 10.943 | 298.15 | 0.511 | 13.675 | -4.077 |
Y.I.P.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 39 | 2,364 | 815 | -119.09252 | 8.371 | 298.15 | 0.623 | 13.239 | -3.947 |
W.Mef.N.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 53 | 1,561 | 784 | -152.96118 | 23.901 | 298.15 | 0.719 | 10.989 | -3.276 |
P.MeG.c.G.Q | CN1CC(=O)N[C@H](CS)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C1=O | 5 | 59 | 31 | 304 | 139 | -98.21374 | 28.853 | 298.15 | 0.593 | 6.64 | -1.98 |
I.W.F.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 2,271 | 1,734 | -133.48812 | 8.604 | 298.15 | 0.7 | 11.565 | -3.448 |
n.Mes.Mes.P.S | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 5 | 67 | 35 | 1,381 | 525 | -113.48426 | 21.676 | 298.15 | 0.822 | 10.153 | -3.027 |
V.Q.G.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 1,518 | 544 | -128.10967 | 49.585 | 298.15 | 0.409 | 11.491 | -3.426 |
I.N.V.W.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 44 | 4,179 | 1,614 | -134.44087 | 14.045 | 298.15 | 0.445 | 11.7 | -3.488 |
Y.C.P.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 41 | 2,761 | 1,663 | -126.51478 | 15.038 | 298.15 | 0.458 | 12.811 | -3.82 |
Y.I.W.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 49 | 6,241 | 3,424 | -146.90953 | 9.568 | 298.15 | 0.695 | 14.104 | -4.205 |
A.t.A.Y.MeF | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 41 | 3,480 | 929 | -124.2347 | 30.692 | 298.15 | 0.6 | 12.951 | -3.861 |
t.V.C.G.N | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 62 | 32 | 2,092 | 1,208 | -103.28722 | 18.534 | 298.15 | 0.741 | 11.211 | -3.343 |
C.MeY.G.F.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 86 | 48 | 1,313 | 906 | -139.70779 | 33.177 | 298.15 | 0.917 | 10.197 | -3.04 |
MeC.MeC.Q.S.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CS | 5 | 73 | 38 | 993 | 491 | -122.53241 | 28.358 | 298.15 | 0.823 | 9.628 | -2.871 |
S.W.MeQ.C.MeQ | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 86 | 46 | 924 | 517 | -141.91208 | 23.746 | 298.15 | 0.549 | 9.06 | -2.701 |
I.Mei.Y.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 91 | 42 | 9,808 | 3,199 | -130.60655 | 17.524 | 298.15 | 0.574 | 15.436 | -4.602 |
S.S.W.Q.q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 80 | 44 | 241 | 235 | -136.40706 | 25.382 | 298.15 | 1.039 | 6.207 | -1.851 |
S.MeL.Y.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 84 | 41 | 4,425 | 2,327 | -128.42001 | 5.999 | 298.15 | 0.585 | 13.929 | -4.153 |
Q.F.s.L.S | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,461 | 796 | -125.32836 | 26.099 | 298.15 | 0.569 | 10.203 | -3.042 |
C.I.Men.Y.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 85 | 44 | 4,385 | 2,104 | -137.34765 | 30.587 | 298.15 | 0.752 | 11.869 | -3.539 |
i.Meq.Met.MeG.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 73 | 35 | 2,424 | 464 | -112.69884 | 81.83 | 298.15 | 0.215 | 10.037 | -2.993 |
Y.L.C.G.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 68 | 35 | 3,609 | 1,755 | -108.52188 | 7.253 | 298.15 | 0.744 | 13.896 | -4.143 |
q.V.Mev.f.a | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 82 | 40 | 2,367 | 788 | -123.533 | 70.431 | 298.15 | 0.223 | 11.887 | -3.544 |
p.Meq.MeW.MeY.N | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 99 | 53 | 4,785 | 1,945 | -158.89372 | 31.1 | 298.15 | 0.799 | 12.805 | -3.818 |
Y.L.T.P.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 867 | 211 | -117.83373 | 22.801 | 298.15 | 0.414 | 11.438 | -3.41 |
T.S.T.Meq.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 36 | 1,006 | 376 | -117.75459 | 59.386 | 298.15 | 0.355 | 8.269 | -2.465 |
F.MeV.A.Mev.L | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 40 | 6,305 | 682 | -123.37073 | 16.343 | 298.15 | 0.347 | 13.675 | -4.077 |
T.MeF.c.MeA.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 74 | 37 | 2,422 | 168 | -114.84652 | 47.218 | 298.15 | 0.479 | 13.623 | -4.062 |
n.n.S.L.Q | CC(C)C[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](CCC(N)=O)NC1=O | 5 | 75 | 39 | 1,000 | 552 | -125.70394 | 15.212 | 298.15 | 0.616 | 10.167 | -3.031 |
Met.I.MeN.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 93 | 47 | 1,670 | 412 | -142.4876 | 82.194 | 298.15 | 0.285 | 11.252 | -3.355 |
P.P.MeN.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 1,233 | 321 | -122.41986 | 8.006 | 298.15 | 0.635 | 12.756 | -3.803 |
C.MeA.MeA.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 71 | 37 | 2,159 | 461 | -112.1906 | 47.047 | 298.15 | 0.464 | 12.488 | -3.723 |
P.T.I.C.T | 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)O)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 35 | 1,826 | 662 | -112.51479 | 34.298 | 298.15 | 0.583 | 10.765 | -3.21 |
P.P.S.s.F | O=C1N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1CO | 5 | 70 | 37 | 371 | 242 | -113.64767 | 26.119 | 298.15 | 0.867 | 6.948 | -2.072 |
q.Mev.F.S.S | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 78 | 40 | 2,201 | 1,184 | -125.3225 | 33.904 | 298.15 | 0.494 | 10.748 | -3.205 |
C.W.P.MeN.N | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 80 | 44 | 916 | 644 | -133.67164 | 11.58 | 298.15 | 1.125 | 10.233 | -3.051 |
Mef.P.MeG.Mef.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 44 | 4,313 | 413 | -131.81202 | 14.455 | 298.15 | 0.48 | 15.05 | -4.487 |
W.T.A.MeA.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 5 | 75 | 39 | 3,519 | 867 | -120.2476 | 54.209 | 298.15 | 0.491 | 12.398 | -3.696 |
G.C.N.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 34 | 827 | 507 | -108.88379 | 19.576 | 298.15 | 0.593 | 9.594 | -2.86 |
P.Men.T.MeF.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 85 | 43 | 2,085 | 344 | -133.81979 | 56.189 | 298.15 | 0.29 | 12.303 | -3.668 |
Q.MeW.G.T.a | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 40 | 1,315 | 407 | -122.67776 | 23.395 | 298.15 | 0.404 | 10.775 | -3.213 |
t.Q.Mes.Y.c | C[C@H](O)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 41 | 1,105 | 500 | -129.49009 | 26.048 | 298.15 | 0.797 | 11.081 | -3.304 |
T.G.T.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 2,927 | 1,059 | -110.27983 | 19.956 | 298.15 | 0.353 | 13.322 | -3.972 |
Mel.S.S.S.MeF | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 78 | 39 | 4,109 | 1,888 | -122.88963 | 14.058 | 298.15 | 0.872 | 13.577 | -4.048 |
F.C.q.Y.S | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 44 | 1,204 | 1,006 | -133.97567 | 6.252 | 298.15 | 0.807 | 10.397 | -3.1 |
V.N.S.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 1,413 | 572 | -122.16263 | 39.917 | 298.15 | 0.722 | 11.185 | -3.335 |
Q.MeT.Q.q.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 79 | 41 | 541 | 167 | -132.94229 | 33.301 | 298.15 | 0.438 | 8.018 | -2.391 |
S.q.f.MeF.N | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 85 | 46 | 1,523 | 743 | -139.48046 | 27.996 | 298.15 | 0.835 | 9.898 | -2.951 |
I.A.T.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 3,498 | 1,138 | -109.46037 | 26.802 | 298.15 | 0.666 | 12.685 | -3.782 |
N.N.C.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 1,186 | 611 | -131.02038 | 33.735 | 298.15 | 0.507 | 9.597 | -2.861 |
T.MeN.G.Q.p | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 69 | 36 | 820 | 339 | -115.03381 | 21.566 | 298.15 | 0.67 | 9.656 | -2.879 |
Q.F.F.A.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 50 | 1,380 | 827 | -145.21785 | 17.148 | 298.15 | 0.474 | 10.028 | -2.99 |
Q.F.C.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 73 | 39 | 963 | 610 | -122.24022 | 16.045 | 298.15 | 0.686 | 9.493 | -2.83 |
T.MeS.N.W.F | 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](CO)N(C)C1=O | 5 | 86 | 47 | 1,231 | 560 | -141.6278 | 28.49 | 298.15 | 0.869 | 10.327 | -3.079 |
L.F.W.Mev.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 103 | 53 | 5,257 | 2,740 | -155.46782 | 37.436 | 298.15 | 0.482 | 13.264 | -3.955 |
F.F.p.a.F | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 45 | 1,069 | 412 | -129.97374 | 23.507 | 298.15 | 0.655 | 11.21 | -3.342 |
Q.C.Mev.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 37 | 1,745 | 335 | -119.12641 | 62.216 | 298.15 | 0.28 | 10.908 | -3.252 |
W.S.MeN.Mey.Mey | CN1C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 100 | 55 | 4,618 | 1,753 | -163.77001 | 7.149 | 298.15 | 0.758 | 14.784 | -4.408 |
w.Q.L.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 88 | 46 | 929 | 415 | -141.02555 | 36.401 | 298.15 | 0.851 | 9.222 | -2.75 |
P.Y.l.F.A | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 4,482 | 1,366 | -128.65971 | 5.315 | 298.15 | 0.837 | 14.54 | -4.335 |
C.F.Y.i.c | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 82 | 43 | 4,007 | 2,904 | -129.82549 | 4.856 | 298.15 | 0.672 | 13.195 | -3.934 |
Q.G.G.N.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 67 | 34 | 1,589 | 570 | -108.80144 | 41.946 | 298.15 | 0.634 | 10.396 | -3.1 |
W.C.V.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 43 | 5,606 | 3,186 | -131.18976 | 28.364 | 298.15 | 0.53 | 13.483 | -4.02 |
Mev.W.V.S.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 92 | 44 | 4,972 | 1,455 | -135.17506 | 32.412 | 298.15 | 0.634 | 13.836 | -4.125 |
I.P.s.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 41 | 2,234 | 1,379 | -124.74389 | 11.383 | 298.15 | 0.835 | 11.476 | -3.422 |
I.N.Q.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 48 | 1,013 | 355 | -147.43444 | 13.819 | 298.15 | 0.844 | 11.125 | -3.317 |
s.Q.F.q.A | C[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](CO)NC1=O | 5 | 75 | 40 | 396 | 184 | -124.59958 | 39.751 | 298.15 | 0.651 | 7.576 | -2.259 |
I.Q.A.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 41 | 3,238 | 1,276 | -126.69843 | 67.236 | 298.15 | 0.266 | 12.388 | -3.694 |
L.C.N.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](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 931 | 466 | -131.02055 | 28.702 | 298.15 | 0.784 | 9.469 | -2.823 |
MeL.MeI.Met.W.c | CC[C@H](C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 96 | 46 | 8,825 | 4,326 | -141.58496 | 22.543 | 298.15 | 0.752 | 15.049 | -4.487 |
V.F.N.W.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 46 | 1,478 | 839 | -136.7439 | 21.875 | 298.15 | 0.786 | 10.412 | -3.104 |
N.G.N.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 40 | 1,084 | 583 | -124.60615 | 22.785 | 298.15 | 0.618 | 10.389 | -3.097 |
q.V.l.L.MeC | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 85 | 39 | 3,134 | 1,219 | -124.56662 | 68.258 | 298.15 | 0.233 | 13.008 | -3.878 |
N.G.C.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 58 | 30 | 1,102 | 582 | -96.05122 | 22.342 | 298.15 | 0.71 | 9.721 | -2.898 |
A.N.p.l.N | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 1,041 | 360 | -114.13375 | 45.866 | 298.15 | 0.63 | 10.203 | -3.042 |
V.I.N.L.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 43 | 5,962 | 2,040 | -133.02978 | 46.767 | 298.15 | 0.429 | 13.237 | -3.947 |
S.l.C.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 5 | 74 | 35 | 4,064 | 2,133 | -113.51865 | 37.267 | 298.15 | 0.604 | 12.329 | -3.676 |
Mei.Mei.C.N.MeY | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 45 | 5,998 | 1,475 | -140.34894 | 6.948 | 298.15 | 0.59 | 15.078 | -4.496 |
T.L.P.Mec.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 3,705 | 1,392 | -123.33905 | 11.441 | 298.15 | 0.857 | 13.569 | -4.046 |
L.S.C.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 35 | 3,566 | 1,926 | -113.52082 | 10.498 | 298.15 | 0.603 | 13.663 | -4.073 |
W.V.Met.T.Met | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 88 | 44 | 2,604 | 985 | -136.98004 | 35.124 | 298.15 | 0.526 | 12.705 | -3.788 |
MeL.S.Meq.w.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 88 | 45 | 2,216 | 1,095 | -139.39925 | 43.923 | 298.15 | 0.34 | 11.035 | -3.29 |
N.C.S.C.Men | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 5 | 64 | 35 | 721 | 472 | -113.02718 | 22.815 | 298.15 | 0.877 | 8.059 | -2.403 |
MeA.Mew.n.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 90 | 46 | 3,449 | 1,674 | -140.93658 | 31.661 | 298.15 | 0.509 | 12.506 | -3.729 |
N.P.C.MeY.W | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 87 | 48 | 1,216 | 750 | -142.97758 | 27.757 | 298.15 | 0.849 | 8.951 | -2.669 |
N.N.A.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 33 | 1,997 | 577 | -105.63746 | 22.676 | 298.15 | 0.431 | 11.565 | -3.448 |
C.T.Q.s.s | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 64 | 34 | 500 | 330 | -111.41892 | 26.151 | 298.15 | 0.841 | 7.665 | -2.285 |
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