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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
n.F.i.l.T.T | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 100 | 49 | 2,216 | 1,110 | -154.00734 | 62.783 | 298.15 | 0.24 | 12.123 | -3.615 |
MeV.V.P.V.MeV.N | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 98 | 45 | 5,585 | 668 | -142.63242 | 24.45 | 298.15 | 0.373 | 14.57 | -4.344 |
W.A.MeY.Y.W.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 117 | 65 | 1,940 | 929 | -189.58235 | 46.075 | 298.15 | 0.451 | 10.221 | -3.047 |
Mec.A.A.Mey.P.A | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 6 | 82 | 42 | 3,359 | 923 | -129.85242 | 21 | 298.15 | 0.418 | 12.987 | -3.872 |
A.V.S.P.Y.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 83 | 43 | 1,941 | 875 | -133.91818 | 17.1 | 298.15 | 0.619 | 10.962 | -3.268 |
G.N.P.Q.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 48 | 735 | 201 | -149.1077 | 14.611 | 298.15 | 0.608 | 11.483 | -3.424 |
Y.A.P.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]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 89 | 45 | 2,456 | 1,249 | -140.25325 | 6.003 | 298.15 | 0.638 | 13.461 | -4.013 |
MeW.Q.N.S.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 103 | 56 | 1,256 | 457 | -170.46361 | 22.649 | 298.15 | 0.595 | 10.682 | -3.185 |
L.f.f.C.W.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 108 | 57 | 2,955 | 1,128 | -168.37673 | 16.431 | 298.15 | 0.621 | 12.837 | -3.827 |
W.V.G.S.T.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 89 | 47 | 716 | 158 | -145.91072 | 62.274 | 298.15 | 0.56 | 9.362 | -2.791 |
Y.Y.L.Q.F.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 105 | 56 | 2,146 | 564 | -167.97156 | 23.43 | 298.15 | 0.724 | 13.027 | -3.884 |
A.MeQ.I.C.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 90 | 43 | 2,036 | 601 | -138.29444 | 38.065 | 298.15 | 0.343 | 12.662 | -3.775 |
L.f.T.MeY.y.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 105 | 55 | 2,138 | 623 | -165.54078 | 38.059 | 298.15 | 0.398 | 11.878 | -3.541 |
MeA.MeA.L.L.Y.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 47 | 9,319 | 2,305 | -145.60194 | 12.345 | 298.15 | 0.957 | 16.127 | -4.808 |
A.Q.S.S.Y.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 80 | 43 | 522 | 143 | -135.91212 | 62.445 | 298.15 | 0.246 | 7.388 | -2.203 |
w.w.A.F.Q.Q | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 112 | 62 | 527 | 222 | -181.80213 | 29.202 | 298.15 | 0.611 | 8.053 | -2.401 |
MeV.Y.Y.Meq.G.MeT | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 105 | 54 | 3,585 | 1,152 | -166.63702 | 8.881 | 298.15 | 0.32 | 12.188 | -3.634 |
Mei.p.Men.N.A.G | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 6 | 84 | 42 | 2,938 | 445 | -133.29292 | 29.732 | 298.15 | 0.441 | 12.869 | -3.837 |
T.Q.W.A.W.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=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 | 6 | 116 | 64 | 2,138 | 602 | -187.11021 | 19.124 | 298.15 | 0.892 | 12.817 | -3.821 |
MeI.P.C.Mec.S.A | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 6 | 82 | 40 | 2,874 | 1,292 | -127.68436 | 31.074 | 298.15 | 0.611 | 12.256 | -3.654 |
A.Y.Y.N.L.C | 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](C)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 51 | 2,103 | 1,197 | -156.3265 | 3.135 | 298.15 | 0.642 | 12.894 | -3.844 |
V.C.Meq.A.N.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 6 | 82 | 42 | 2,045 | 476 | -134.47311 | 27.521 | 298.15 | 0.481 | 10.931 | -3.259 |
Mel.Meq.Q.P.Mew.Mey | CC(C)C[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 124 | 63 | 3,613 | 1,092 | -190.72723 | 72.61 | 298.15 | 0.178 | 12.529 | -3.736 |
G.MeS.L.A.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 72 | 36 | 2,362 | 1,096 | -116.85271 | 23.054 | 298.15 | 0.845 | 11.587 | -3.455 |
Mew.P.n.Mec.MeW.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 117 | 64 | 2,420 | 1,049 | -187.94302 | 23.12 | 298.15 | 0.497 | 11.192 | -3.337 |
n.G.P.L.f.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 93 | 46 | 2,610 | 879 | -141.69285 | 42.896 | 298.15 | 0.4 | 12.205 | -3.639 |
Mel.C.N.Mew.G.MeG | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)CC(=O)N1C | 6 | 91 | 47 | 2,813 | 808 | -144.18569 | 25.702 | 298.15 | 0.399 | 13.606 | -4.057 |
F.MeY.C.a.Q.MeY | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 106 | 57 | 2,691 | 1,121 | -171.21142 | 16.143 | 298.15 | 0.69 | 13.301 | -3.966 |
A.W.MeL.C.S.Mec | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 92 | 47 | 3,752 | 1,863 | -145.00182 | 21.754 | 298.15 | 0.601 | 12.413 | -3.701 |
A.W.L.MeY.Q.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 110 | 56 | 4,093 | 1,664 | -169.41385 | 27.293 | 298.15 | 0.514 | 14.151 | -4.219 |
T.L.P.F.C.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 98 | 50 | 3,098 | 1,735 | -151.06368 | 18.267 | 298.15 | 0.646 | 12.292 | -3.665 |
MeV.I.Met.I.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 52 | 8,133 | 2,706 | -160.75294 | 14.971 | 298.15 | 0.775 | 15.137 | -4.513 |
Mew.V.Mei.W.Q.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 123 | 63 | 3,476 | 1,289 | -189.0721 | 60.506 | 298.15 | 0.215 | 12.737 | -3.798 |
A.F.Y.Q.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 50 | 2,202 | 1,550 | -151.23969 | 10.636 | 298.15 | 1.219 | 12.089 | -3.604 |
W.N.C.T.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 88 | 48 | 418 | 207 | -150.05863 | 34.659 | 298.15 | 0.446 | 7.73 | -2.305 |
V.q.Q.V.Men.w | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 107 | 55 | 2,088 | 417 | -169.78082 | 55.664 | 298.15 | 0.205 | 12.666 | -3.777 |
C.MeF.F.MeI.F.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 115 | 57 | 4,953 | 1,826 | -169.22579 | 62.381 | 298.15 | 0.278 | 14.041 | -4.186 |
N.MeI.A.Y.C.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 89 | 46 | 2,451 | 1,036 | -144.58611 | 48.386 | 298.15 | 0.809 | 10.549 | -3.145 |
MeC.F.C.Mes.A.G | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)CNC1=O | 6 | 76 | 40 | 1,419 | 565 | -124.59184 | 24.257 | 298.15 | 0.492 | 11.566 | -3.449 |
T.MeF.Men.P.Mes.Mel | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N1C | 6 | 104 | 51 | 6,221 | 1,965 | -159.31504 | 39.575 | 298.15 | 0.553 | 13.858 | -4.132 |
Q.A.I.A.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 6 | 88 | 45 | 2,707 | 1,073 | -140.52698 | 47.369 | 298.15 | 0.61 | 10.457 | -3.118 |
S.F.F.S.F.C | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 6 | 93 | 51 | 2,159 | 1,588 | -152.01942 | 6.753 | 298.15 | 1.05 | 12.071 | -3.599 |
A.F.Q.T.F.W | 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](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 57 | 1,514 | 326 | -168.46158 | 17.884 | 298.15 | 0.597 | 12.538 | -3.738 |
V.I.Q.T.P.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 50 | 1,646 | 583 | -156.1728 | 49.001 | 298.15 | 0.317 | 11.184 | -3.334 |
P.W.p.MeT.P.p | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N1C | 6 | 97 | 50 | 1,947 | 972 | -150.30339 | 10.039 | 298.15 | 0.727 | 11.756 | -3.505 |
I.N.F.P.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 47 | 1,005 | 403 | -145.02206 | 16.855 | 298.15 | 0.431 | 11.524 | -3.436 |
W.W.MeQ.F.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 123 | 64 | 4,598 | 1,892 | -187.96752 | 41.711 | 298.15 | 0.269 | 13.526 | -4.033 |
Met.f.A.C.T.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 95 | 49 | 1,596 | 234 | -149.81026 | 67.404 | 298.15 | 0.314 | 11.637 | -3.469 |
Mei.L.t.Mei.N.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(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](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 105 | 48 | 5,716 | 709 | -154.94682 | 36.541 | 298.15 | 0.434 | 13.914 | -4.148 |
A.I.Y.Q.Q.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 55 | 2,608 | 1,035 | -169.07956 | 22.171 | 298.15 | 0.583 | 11.949 | -3.562 |
Q.L.p.P.n.y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 6 | 99 | 51 | 1,352 | 498 | -157.59627 | 37.977 | 298.15 | 0.905 | 10.583 | -3.155 |
A.Q.W.N.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 49 | 305 | 181 | -150.49926 | 58.426 | 298.15 | 0.662 | 5.467 | -1.63 |
A.T.Y.W.N.c | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 52 | 853 | 410 | -157.73108 | 28.026 | 298.15 | 0.625 | 9.197 | -2.742 |
F.Mes.A.V.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 49 | 5,793 | 2,282 | -148.82397 | 11.358 | 298.15 | 0.619 | 14.118 | -4.209 |
MeY.T.T.MeY.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 101 | 53 | 1,667 | 569 | -166.01753 | 31.672 | 298.15 | 0.646 | 11.55 | -3.444 |
Y.f.Q.c.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 53 | 1,884 | 1,052 | -162.65483 | 35.518 | 298.15 | 0.469 | 11.096 | -3.308 |
a.V.Mei.Q.MeT.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 96 | 46 | 2,913 | 508 | -147.87687 | 24.566 | 298.15 | 0.359 | 12.146 | -3.621 |
T.Y.L.F.N.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 115 | 61 | 3,991 | 1,516 | -182.03468 | 63.298 | 298.15 | 0.197 | 12.111 | -3.611 |
Q.c.c.C.W.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 6 | 81 | 45 | 634 | 624 | -138.01863 | 5.975 | 298.15 | 0.99 | 8.917 | -2.659 |
C.N.A.C.t.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 81 | 44 | 1,754 | 946 | -138.34229 | 14.559 | 298.15 | 0.814 | 10.921 | -3.256 |
Mei.T.Mei.Q.Q.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 116 | 57 | 5,858 | 898 | -176.84291 | 34.181 | 298.15 | 0.839 | 14.067 | -4.194 |
N.I.C.V.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 90 | 44 | 1,662 | 498 | -140.72352 | 43.247 | 298.15 | 0.272 | 11.911 | -3.551 |
n.n.N.W.C.n | NC(=O)C[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](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 91 | 52 | 233 | 232 | -160.52219 | 16.114 | 298.15 | 0.641 | 5.774 | -1.722 |
G.V.T.G.n.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 69 | 36 | 641 | 252 | -116.12512 | 31.999 | 298.15 | 0.406 | 10.016 | -2.986 |
w.L.N.A.Mes.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 49 | 3,353 | 1,444 | -152.23348 | 19.314 | 298.15 | 0.785 | 13.01 | -3.879 |
N.q.G.P.Meq.MeY | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CCC(N)=O | 6 | 96 | 51 | 572 | 122 | -158.76613 | 58.839 | 298.15 | 0.541 | 8.608 | -2.566 |
MeF.T.Mew.P.A.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 102 | 53 | 1,871 | 354 | -157.72157 | 56.674 | 298.15 | 0.309 | 10.68 | -3.184 |
MeI.MeQ.P.Q.L.F | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 112 | 54 | 3,766 | 1,032 | -167.18348 | 80.765 | 298.15 | 0.141 | 13.355 | -3.982 |
V.Meq.C.L.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 103 | 50 | 4,917 | 1,776 | -156.36312 | 12.018 | 298.15 | 0.805 | 14.624 | -4.36 |
T.MeQ.A.F.Q.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 92 | 48 | 602 | 173 | -150.18245 | 46.913 | 298.15 | 0.337 | 8.946 | -2.667 |
Q.Men.L.Y.A.C | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 95 | 49 | 2,265 | 877 | -153.35989 | 9.373 | 298.15 | 0.584 | 13.052 | -3.891 |
W.A.T.L.P.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 97 | 48 | 2,246 | 578 | -147.01156 | 70.364 | 298.15 | 0.319 | 11.551 | -3.444 |
S.F.Y.L.C.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 50 | 2,690 | 1,500 | -153.87815 | 31.115 | 298.15 | 0.662 | 11.597 | -3.458 |
i.T.Y.MeN.L.y | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 111 | 56 | 4,199 | 1,515 | -172.98033 | 41.133 | 298.15 | 0.314 | 12.168 | -3.628 |
L.N.Mey.S.a.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 48 | 2,449 | 1,290 | -151.0107 | 34.993 | 298.15 | 0.472 | 11.661 | -3.477 |
C.I.Q.A.C.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 45 | 2,726 | 1,335 | -139.69533 | 14.484 | 298.15 | 0.727 | 11.767 | -3.508 |
Y.Mey.F.Met.MeI.S | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 6 | 115 | 59 | 5,975 | 1,440 | -179.0941 | 21.776 | 298.15 | 1.07 | 15.073 | -4.494 |
C.W.Mei.I.T.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 109 | 52 | 7,760 | 3,142 | -160.76048 | 16.705 | 298.15 | 0.79 | 13.953 | -4.16 |
F.MeI.MeG.V.L.F | CC[C@H](C)[C@H]1C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 107 | 51 | 7,641 | 1,243 | -154.25931 | 17.988 | 298.15 | 0.569 | 15.817 | -4.716 |
Q.T.V.Mew.C.q | CC(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](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 102 | 53 | 1,767 | 589 | -164.26326 | 20.372 | 298.15 | 0.353 | 12.029 | -3.586 |
n.MeA.A.W.C.S | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 83 | 45 | 1,410 | 528 | -138.75827 | 36.179 | 298.15 | 0.588 | 10.215 | -3.046 |
I.L.A.P.C.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 92 | 42 | 3,113 | 673 | -133.05236 | 44.675 | 298.15 | 0.288 | 13.531 | -4.034 |
Met.Mef.S.Met.A.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 6 | 100 | 48 | 6,553 | 1,475 | -151.56088 | 29.782 | 298.15 | 0.359 | 14.78 | -4.407 |
G.Q.G.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)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 90 | 46 | 1,064 | 185 | -140.94247 | 44.992 | 298.15 | 0.438 | 9.806 | -2.924 |
MeT.T.I.Y.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 51 | 4,597 | 1,463 | -161.97568 | 46.446 | 298.15 | 0.5 | 12.501 | -3.727 |
N.Mec.Mey.A.F.S | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 50 | 1,929 | 663 | -153.14495 | 19.594 | 298.15 | 0.502 | 11.98 | -3.572 |
Q.Mel.C.S.P.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 97 | 46 | 4,040 | 1,764 | -146.77648 | 67.143 | 298.15 | 0.475 | 10.868 | -3.24 |
A.T.A.L.Q.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 84 | 41 | 991 | 151 | -130.87887 | 37.33 | 298.15 | 0.299 | 11.759 | -3.506 |
C.A.G.G.L.F | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 74 | 38 | 1,539 | 653 | -117.28143 | 17.048 | 298.15 | 0.65 | 11.916 | -3.553 |
F.MeL.F.MeF.Meq.P | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 119 | 60 | 7,207 | 2,907 | -177.79595 | 44.527 | 298.15 | 0.387 | 13.851 | -4.13 |
P.A.I.p.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 6 | 93 | 44 | 2,943 | 1,020 | -138.46544 | 57.823 | 298.15 | 0.334 | 12.187 | -3.634 |
I.MeA.t.V.Mec.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)N(C)C1=O | 6 | 93 | 44 | 3,739 | 827 | -141.46216 | 37.065 | 298.15 | 0.316 | 12.94 | -3.858 |
S.A.N.L.MeC.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 6 | 89 | 46 | 4,785 | 2,061 | -144.58687 | 9.841 | 298.15 | 0.95 | 13.52 | -4.031 |
S.Men.A.T.P.S | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 77 | 40 | 1,481 | 581 | -129.49524 | 25.344 | 298.15 | 0.538 | 10.983 | -3.275 |
Q.V.S.Y.F.t | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 99 | 52 | 2,065 | 1,101 | -160.30298 | 13.15 | 298.15 | 0.609 | 11.916 | -3.553 |
A.P.I.MeW.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 99 | 48 | 4,946 | 509 | -146.10641 | 30.954 | 298.15 | 0.524 | 14.278 | -4.257 |
s.T.Meq.I.L.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 97 | 46 | 2,313 | 599 | -149.50904 | 32.248 | 298.15 | 0.489 | 12.699 | -3.786 |
S.Y.P.F.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 52 | 1,349 | 644 | -154.11726 | 18.88 | 298.15 | 0.775 | 11.002 | -3.28 |
Q.C.V.A.Y.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 99 | 53 | 1,223 | 362 | -159.99649 | 35.411 | 298.15 | 0.556 | 11.612 | -3.462 |
MeV.c.V.A.Y.MeS | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 91 | 45 | 3,825 | 1,241 | -141.25721 | 38.15 | 298.15 | 0.773 | 12.823 | -3.823 |
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