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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.C.V.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 1,656 | 547 | -107.40624 | 9.655 | 298.15 | 0.547 | 12.424 | -3.704 |
L.MeC.l.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)N(C)C1=O | 4 | 66 | 30 | 4,016 | 801 | -94.71554 | 31.169 | 298.15 | 0.847 | 12.884 | -3.841 |
A.T.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 56 | 26 | 1,459 | 102 | -83.87204 | 71.019 | 298.15 | 0.314 | 12.163 | -3.626 |
Mel.Men.n.G | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 60 | 30 | 1,119 | 64 | -95.9631 | 72.719 | 298.15 | 0.371 | 10.137 | -3.022 |
C.I.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 2,806 | 1,714 | -102.593 | 5.111 | 298.15 | 1.105 | 13.743 | -4.098 |
W.F.c.N | NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,512 | 1,208 | -114.39976 | 5.088 | 298.15 | 1.164 | 11.195 | -3.338 |
Y.Men.Men.N | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 4 | 69 | 38 | 1,062 | 306 | -118.25721 | 18.709 | 298.15 | 0.676 | 11.334 | -3.379 |
n.L.W.Mes | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,779 | 856 | -112.99511 | 15.775 | 298.15 | 0.602 | 12.157 | -3.625 |
L.W.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 79 | 39 | 2,891 | 1,697 | -118.43462 | 76.534 | 298.15 | 0.355 | 10.45 | -3.116 |
A.Y.F.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 1,822 | 714 | -101.07125 | 6.567 | 298.15 | 0.685 | 12.279 | -3.661 |
N.A.Y.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 37 | 757 | 226 | -111.56884 | 25.079 | 298.15 | 0.497 | 8.279 | -2.468 |
G.N.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 46 | 25 | 318 | 174 | -81.76201 | 31.686 | 298.15 | 0.443 | 5.952 | -1.774 |
W.W.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 48 | 2,064 | 1,245 | -137.70392 | 42.32 | 298.15 | 0.985 | 10.102 | -3.012 |
I.S.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,130 | 464 | -86.92558 | 13.435 | 298.15 | 0.717 | 10.521 | -3.137 |
q.MeN.L.f | 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](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 1,293 | 532 | -114.01716 | 26.285 | 298.15 | 0.404 | 10.83 | -3.229 |
Q.Q.A.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 34 | 871 | 454 | -104.52108 | 19.921 | 298.15 | 0.856 | 9.635 | -2.873 |
Mei.A.Y.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 67 | 33 | 2,109 | 274 | -100.92932 | 16.182 | 298.15 | 0.521 | 13.243 | -3.948 |
C.Meq.l.S | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 30 | 1,785 | 558 | -96.77826 | 35.21 | 298.15 | 0.592 | 10.104 | -3.013 |
G.C.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 46 | 25 | 331 | 327 | -80.12485 | 9.193 | 298.15 | 0.857 | 7.615 | -2.27 |
T.T.N.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 36 | 853 | 318 | -110.7323 | 48.227 | 298.15 | 0.7 | 8.158 | -2.432 |
S.W.MeV.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 36 | 3,406 | 1,176 | -109.66784 | 20.792 | 298.15 | 0.422 | 13.443 | -4.008 |
Mey.I.G.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)CNC1=O | 4 | 61 | 31 | 2,279 | 708 | -96.49775 | 26.778 | 298.15 | 0.487 | 11.069 | -3.3 |
S.A.MeA.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)N(C)C1=O | 4 | 41 | 21 | 307 | 37 | -68.03323 | 92.8 | 298.15 | 0.155 | 7.217 | -2.152 |
Q.MeG.I.N | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 30 | 1,216 | 327 | -95.96478 | 56.631 | 298.15 | 0.399 | 9.016 | -2.688 |
G.P.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 55 | 30 | 164 | 96 | -90.67859 | 48.065 | 298.15 | 0.754 | 5.356 | -1.597 |
V.f.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,052 | 145 | -91.52913 | 47.059 | 298.15 | 0.384 | 11.558 | -3.446 |
c.MeG.MeA.MeG | C[C@H]1C(=O)N(C)CC(=O)N[C@H](CS)C(=O)N(C)CC(=O)N1C | 4 | 44 | 22 | 459 | 9 | -70.39379 | 63.201 | 298.15 | 0.304 | 10.662 | -3.179 |
G.L.L.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 28 | 2,250 | 638 | -89.46717 | 15.143 | 298.15 | 0.688 | 13.43 | -4.004 |
I.V.MeV.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 78 | 37 | 3,013 | 760 | -111.94009 | 43.833 | 298.15 | 0.297 | 12.988 | -3.873 |
S.S.T.s | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 47 | 25 | 353 | 170 | -83.39583 | 64.874 | 298.15 | 0.734 | 5.502 | -1.64 |
I.W.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 1,426 | 948 | -109.01031 | 27.864 | 298.15 | 0.927 | 10.011 | -2.985 |
P.L.V.MeC | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 2,331 | 316 | -91.54918 | 58.455 | 298.15 | 0.596 | 11.667 | -3.479 |
C.MeY.P.G | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 56 | 30 | 691 | 240 | -91.50573 | 12.869 | 298.15 | 0.846 | 10.467 | -3.121 |
A.p.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 64 | 32 | 2,009 | 519 | -97.76553 | 9.796 | 298.15 | 0.508 | 12.265 | -3.657 |
MeY.MeN.G.G | CN1C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 55 | 30 | 626 | 161 | -92.59323 | 28.805 | 298.15 | 0.377 | 9.458 | -2.82 |
P.V.MeT.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 63 | 29 | 1,681 | 99 | -92.36536 | 44.06 | 298.15 | 0.379 | 12.1 | -3.608 |
V.N.C.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 1,224 | 591 | -96.04416 | 58.524 | 298.15 | 0.872 | 8.35 | -2.49 |
T.N.V.N | CC(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)NC1=O | 4 | 58 | 30 | 955 | 298 | -96.86372 | 58.053 | 298.15 | 0.58 | 9.418 | -2.808 |
Mec.T.l.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 3,759 | 1,286 | -94.353 | 13.878 | 298.15 | 0.548 | 13.92 | -4.15 |
MeS.W.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 61 | 32 | 1,296 | 464 | -97.00072 | 44.569 | 298.15 | 0.693 | 10.397 | -3.1 |
N.Men.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 3,600 | 1,475 | -99.2052 | 23.505 | 298.15 | 0.922 | 12.193 | -3.635 |
Q.N.V.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 297 | 152 | -102.46298 | 38.783 | 298.15 | 0.382 | 7.523 | -2.243 |
C.s.l.S | CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 1,612 | 940 | -84.84273 | 8.556 | 298.15 | 0.618 | 10.817 | -3.225 |
Mes.S.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,564 | 1,159 | -88.00828 | 9.437 | 298.15 | 0.594 | 12.306 | -3.669 |
W.W.N.MeN | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CC(N)=O | 4 | 79 | 45 | 453 | 311 | -131.72737 | 15.565 | 298.15 | 0.665 | 8.105 | -2.417 |
n.A.C.G | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 42 | 23 | 168 | 75 | -73.71409 | 78.93 | 298.15 | 0.507 | 4.351 | -1.297 |
MeW.A.C.a | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 31 | 1,501 | 494 | -93.01499 | 7.508 | 298.15 | 0.467 | 12.755 | -3.803 |
W.L.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 84 | 39 | 7,078 | 2,945 | -118.26956 | 22.613 | 298.15 | 0.614 | 14.833 | -4.422 |
Mel.n.L.C | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 66 | 31 | 3,128 | 1,116 | -99.04807 | 17.835 | 298.15 | 0.574 | 13.037 | -3.887 |
MeA.F.MeA.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 65 | 31 | 3,266 | 212 | -94.69302 | 40.552 | 298.15 | 0.46 | 14.694 | -4.381 |
N.I.w.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 2,170 | 977 | -105.76571 | 15.114 | 298.15 | 0.766 | 12.633 | -3.766 |
L.MeG.F.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 4 | 69 | 35 | 2,771 | 299 | -103.25206 | 14.675 | 298.15 | 0.617 | 14.287 | -4.26 |
S.n.G.F | NC(=O)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 52 | 29 | 373 | 251 | -89.41555 | 24.444 | 298.15 | 0.953 | 7.368 | -2.197 |
Mev.C.Mey.W | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 41 | 3,897 | 854 | -121.48518 | 15.67 | 298.15 | 0.748 | 14.708 | -4.385 |
c.P.a.A | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 4 | 45 | 23 | 169 | 26 | -72.5501 | 16.681 | 298.15 | 0.339 | 9.061 | -2.702 |
Q.P.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 55 | 29 | 247 | 247 | -91.79023 | 29.527 | 298.15 | 1.261 | 6.65 | -1.983 |
T.C.N.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 33 | 843 | 476 | -103.07741 | 22.854 | 298.15 | 1.065 | 9.694 | -2.89 |
L.w.n.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 923 | 330 | -118.60202 | 33.278 | 298.15 | 0.741 | 10.896 | -3.249 |
L.MeW.G.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 67 | 34 | 1,702 | 484 | -101.42694 | 24.52 | 298.15 | 0.855 | 11.792 | -3.516 |
F.V.N.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 38 | 1,699 | 687 | -113.82146 | 21.63 | 298.15 | 0.603 | 11.923 | -3.555 |
W.c.T.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 66 | 35 | 2,913 | 1,377 | -107.48318 | 17.467 | 298.15 | 0.838 | 12.742 | -3.799 |
MeL.MeI.Men.T | CC[C@H](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)[C@@H](CC(C)C)C(=O)N1C | 4 | 75 | 34 | 4,120 | 379 | -109.35765 | 48.299 | 298.15 | 0.431 | 13.846 | -4.128 |
Q.MeQ.G.a | C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 28 | 326 | 67 | -89.63401 | 50.511 | 298.15 | 0.246 | 6.546 | -1.952 |
W.Y.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 78 | 41 | 3,161 | 1,552 | -120.39539 | 13.584 | 298.15 | 1.062 | 12.454 | -3.713 |
w.MeY.i.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 78 | 41 | 4,319 | 2,315 | -121.48374 | 10.071 | 298.15 | 0.882 | 14.056 | -4.191 |
T.S.N.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 27 | 623 | 393 | -88.17424 | 23.344 | 298.15 | 0.844 | 7.903 | -2.356 |
P.W.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 34 | 550 | 331 | -101.59051 | 19.59 | 298.15 | 0.966 | 8.659 | -2.582 |
F.Y.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,570 | 508 | -104.16074 | 14.807 | 298.15 | 0.822 | 12.394 | -3.695 |
S.Q.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 1,840 | 1,143 | -109.32907 | 12.756 | 298.15 | 0.618 | 11.667 | -3.479 |
T.G.Q.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 58 | 31 | 439 | 220 | -95.75804 | 42.71 | 298.15 | 0.768 | 7.821 | -2.332 |
Meq.G.I.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 2,676 | 1,014 | -101.18391 | 37.315 | 298.15 | 0.728 | 11.913 | -3.552 |
MeQ.Y.P.MeQ | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 75 | 39 | 3,571 | 1,324 | -120.25733 | 5.795 | 298.15 | 0.972 | 13.047 | -3.89 |
L.G.W.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 70 | 36 | 3,523 | 1,784 | -108.93136 | 23.016 | 298.15 | 0.903 | 12.17 | -3.629 |
V.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 56 | 26 | 1,253 | 169 | -83.87363 | 41.991 | 298.15 | 0.417 | 11.252 | -3.355 |
C.Q.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 31 | 3,044 | 1,520 | -99.04832 | 35.689 | 298.15 | 0.476 | 10.648 | -3.175 |
Q.G.A.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 56 | 27 | 1,794 | 142 | -86.30007 | 44.298 | 298.15 | 0.843 | 12.293 | -3.665 |
Q.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 1,435 | 747 | -108.42236 | 31.43 | 298.15 | 0.429 | 10.355 | -3.087 |
A.N.W.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 33 | 752 | 558 | -99.51055 | 25.339 | 298.15 | 0.973 | 8.171 | -2.436 |
N.MeQ.I.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 70 | 35 | 2,522 | 701 | -111.95679 | 32.172 | 298.15 | 0.494 | 11.599 | -3.458 |
W.F.Mel.Men | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 83 | 43 | 2,773 | 854 | -126.98863 | 47.706 | 298.15 | 0.449 | 12.034 | -3.588 |
N.S.V.F | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 32 | 1,056 | 396 | -98.91916 | 31.445 | 298.15 | 0.596 | 10.037 | -2.993 |
A.T.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 30 | 816 | 264 | -94.23472 | 25.839 | 298.15 | 0.476 | 9.375 | -2.795 |
F.C.C.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 2,718 | 1,023 | -94.85244 | 4.8 | 298.15 | 0.698 | 13.746 | -4.098 |
Mei.Mes.C.p | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 61 | 29 | 2,304 | 416 | -92.43238 | 22.736 | 298.15 | 0.628 | 12.273 | -3.659 |
Y.C.Mey.MeN | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 73 | 40 | 2,308 | 744 | -121.14221 | 8.742 | 298.15 | 0.911 | 13.634 | -4.065 |
Mef.P.MeV.N | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 70 | 35 | 1,865 | 187 | -106.51246 | 59.681 | 298.15 | 0.477 | 11.955 | -3.564 |
Mey.T.S.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](CO)NC1=O | 4 | 60 | 32 | 1,628 | 661 | -101.4613 | 43.061 | 298.15 | 0.861 | 10.277 | -3.064 |
P.MeL.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 4 | 65 | 29 | 3,248 | 220 | -91.45727 | 17.23 | 298.15 | 0.436 | 14.513 | -4.327 |
S.C.y.G | O=C1CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N1 | 4 | 50 | 28 | 449 | 331 | -87.07835 | 10.786 | 298.15 | 0.621 | 7.879 | -2.349 |
G.Mec.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)CNC1=O | 4 | 56 | 26 | 2,440 | 480 | -83.04895 | 44.655 | 298.15 | 0.468 | 12.144 | -3.621 |
T.C.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,548 | 444 | -98.84012 | 16.343 | 298.15 | 0.556 | 12.149 | -3.622 |
l.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 4,028 | 1,252 | -93.45509 | 8.325 | 298.15 | 0.731 | 14.612 | -4.357 |
C.W.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 1,419 | 560 | -103.41926 | 33.187 | 298.15 | 0.862 | 10.818 | -3.225 |
V.S.F.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 468 | 136 | -93.32321 | 61.939 | 298.15 | 0.482 | 7.946 | -2.369 |
N.G.C.MeF | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 55 | 30 | 384 | 139 | -91.76567 | 48.078 | 298.15 | 0.654 | 7.206 | -2.148 |
F.MeY.MeY.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 2,881 | 794 | -126.37093 | 17.096 | 298.15 | 0.853 | 12.761 | -3.805 |
A.Y.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,955 | 513 | -96.50279 | 12.247 | 298.15 | 0.693 | 12.536 | -3.738 |
L.Q.P.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 786 | 157 | -91.63334 | 61.995 | 298.15 | 0.427 | 8.69 | -2.591 |
L.A.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](C)NC1=O | 4 | 71 | 37 | 2,964 | 898 | -111.40582 | 10.558 | 298.15 | 0.984 | 13.993 | -4.172 |
t.T.N.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 34 | 2,335 | 1,071 | -107.06584 | 21.923 | 298.15 | 1.129 | 12.041 | -3.59 |
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