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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
p.Mef.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 67 | 33 | 2,711 | 800 | -100.91387 | 15.108 | 298.15 | 0.609 | 13.163 | -3.925 |
S.Q.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 57 | 28 | 992 | 218 | -90.36151 | 53.94 | 298.15 | 0.383 | 9.059 | -2.701 |
Y.Mei.T.Mei | 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](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 37 | 4,433 | 673 | -115.50663 | 20.339 | 298.15 | 0.38 | 14.609 | -4.356 |
P.P.V.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 259 | 43 | -93.7886 | 19.93 | 298.15 | 0.518 | 9.307 | -2.775 |
S.S.P.l | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,588 | 628 | -86.92239 | 10.95 | 298.15 | 0.751 | 11.042 | -3.292 |
A.F.MeT.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 66 | 32 | 2,498 | 455 | -98.76178 | 24.825 | 298.15 | 0.357 | 13.242 | -3.948 |
I.A.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 1,194 | 99 | -78.79703 | 18.484 | 298.15 | 0.656 | 12.227 | -3.645 |
G.V.F.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 31 | 753 | 288 | -94.85794 | 40.27 | 298.15 | 0.662 | 9.119 | -2.719 |
Meq.V.V.W | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 2,689 | 1,087 | -115.26886 | 49.713 | 298.15 | 0.391 | 11.424 | -3.406 |
V.MeN.Mev.Mew | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 79 | 39 | 4,083 | 551 | -118.42978 | 30.883 | 298.15 | 0.296 | 13.123 | -3.913 |
Mew.MeF.Y.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 88 | 47 | 4,561 | 995 | -137.19181 | 18.43 | 298.15 | 0.517 | 13.612 | -4.058 |
I.S.MeG.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 4 | 57 | 28 | 1,029 | 213 | -90.36805 | 43.251 | 298.15 | 0.408 | 9.427 | -2.811 |
Q.L.G.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 57 | 28 | 1,831 | 636 | -90.36691 | 12.803 | 298.15 | 0.723 | 11.443 | -3.412 |
T.N.F.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 37 | 885 | 433 | -110.64307 | 21.489 | 298.15 | 0.753 | 10.513 | -3.135 |
MeL.T.L.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 33 | 5,115 | 1,724 | -106.2029 | 37.564 | 298.15 | 0.357 | 13.179 | -3.929 |
G.w.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 59 | 34 | 503 | 502 | -102.75732 | 14.426 | 298.15 | 0.875 | 6.779 | -2.021 |
Meq.Mes.G.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 58 | 30 | 870 | 324 | -96.8576 | 42.416 | 298.15 | 0.536 | 7.867 | -2.346 |
L.C.Men.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 61 | 30 | 2,711 | 907 | -94.87003 | 11.319 | 298.15 | 0.873 | 12.758 | -3.804 |
L.A.c.MeG | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,126 | 95 | -76.72328 | 43.971 | 298.15 | 0.679 | 11.423 | -3.406 |
w.T.F.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 40 | 2,500 | 1,178 | -118.22686 | 17.697 | 298.15 | 0.734 | 12.715 | -3.791 |
L.MeC.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 5,489 | 1,540 | -108.35386 | 19.116 | 298.15 | 0.695 | 14.134 | -4.214 |
Q.F.Mec.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CS | 4 | 71 | 37 | 2,485 | 1,078 | -114.09895 | 17.603 | 298.15 | 0.73 | 10.991 | -3.277 |
I.P.Mel.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 31 | 4,181 | 592 | -97.79736 | 13.262 | 298.15 | 0.58 | 14.495 | -4.322 |
S.I.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 29 | 2,571 | 854 | -92.35939 | 27.654 | 298.15 | 0.751 | 12.057 | -3.595 |
C.C.Y.P | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 57 | 31 | 613 | 413 | -94.75726 | 22.113 | 298.15 | 1.003 | 7.736 | -2.307 |
MeI.l.P.F | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 75 | 35 | 4,599 | 984 | -106.35265 | 27.458 | 298.15 | 0.725 | 13.898 | -4.144 |
w.I.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 69 | 34 | 2,749 | 990 | -102.44018 | 22.177 | 298.15 | 0.688 | 13.494 | -4.023 |
Q.MeT.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 1,325 | 185 | -97.60138 | 57.913 | 298.15 | 0.282 | 10.705 | -3.192 |
C.s.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 23 | 526 | 144 | -74.44771 | 24.537 | 298.15 | 0.427 | 8.354 | -2.491 |
F.Y.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 39 | 1,473 | 744 | -117.89001 | 13.298 | 298.15 | 0.712 | 10.261 | -3.059 |
P.W.P.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 | 4 | 72 | 39 | 653 | 477 | -112.14508 | 14.13 | 298.15 | 1.225 | 9.37 | -2.794 |
s.L.F.MeQ | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 35 | 3,078 | 1,253 | -108.41968 | 27.547 | 298.15 | 0.608 | 11.482 | -3.423 |
I.A.L.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 3,946 | 488 | -90.20302 | 9.549 | 298.15 | 0.495 | 14.549 | -4.338 |
G.q.q.q | NC(=O)CC[C@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 58 | 31 | 140 | 140 | -99.29675 | 72.054 | 298.15 | 0.751 | 3.168 | -0.945 |
A.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 1,647 | 552 | -96.10573 | 11.707 | 298.15 | 0.592 | 13.066 | -3.896 |
A.V.MeA.MeA | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 4 | 52 | 24 | 975 | 9 | -76.63921 | 96.852 | 298.15 | 0.023 | 12.291 | -3.664 |
a.L.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 29 | 2,410 | 478 | -92.63776 | 20.972 | 298.15 | 0.64 | 13.44 | -4.007 |
y.I.F.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 2,883 | 778 | -114.56158 | 16.079 | 298.15 | 0.613 | 13.362 | -3.984 |
T.N.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 340 | 150 | -84.93252 | 72.751 | 298.15 | 0.438 | 6.466 | -1.928 |
C.G.C.Mew | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 56 | 31 | 1,794 | 1,174 | -93.09175 | 1.711 | 298.15 | 0.859 | 13.143 | -3.919 |
W.A.Q.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 32 | 440 | 296 | -96.26682 | 45.738 | 298.15 | 0.954 | 6.935 | -2.068 |
F.S.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 36 | 699 | 308 | -109.12465 | 36.415 | 298.15 | 0.559 | 8.454 | -2.521 |
Mev.s.F.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 69 | 33 | 2,523 | 122 | -101.92469 | 37.789 | 298.15 | 0.109 | 13.871 | -4.136 |
T.P.F.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 31 | 966 | 427 | -94.66549 | 23.608 | 298.15 | 0.9 | 9.443 | -2.815 |
I.Q.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 72 | 34 | 1,333 | 425 | -108.63383 | 59.807 | 298.15 | 0.379 | 10.816 | -3.225 |
Men.S.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 61 | 30 | 2,582 | 713 | -95.68746 | 27.632 | 298.15 | 1.031 | 12.236 | -3.648 |
l.S.G.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 53 | 25 | 1,371 | 163 | -80.70766 | 27.14 | 298.15 | 0.462 | 11.564 | -3.448 |
C.W.y.MeA | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 69 | 38 | 2,634 | 1,181 | -111.9804 | 7.011 | 298.15 | 0.932 | 13.465 | -4.014 |
G.W.Mes.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 66 | 37 | 1,407 | 823 | -109.62918 | 6.186 | 298.15 | 0.778 | 10.89 | -3.247 |
t.F.V.Mew | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 77 | 40 | 2,317 | 640 | -118.22508 | 16.355 | 298.15 | 0.317 | 12.852 | -3.832 |
MeW.MeT.V.MeW | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 87 | 45 | 5,834 | 1,472 | -132.29407 | 13.838 | 298.15 | 0.619 | 15.02 | -4.478 |
L.T.t.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 29 | 2,867 | 496 | -94.27768 | 27.226 | 298.15 | 0.469 | 13.046 | -3.89 |
Q.P.S.w | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 66 | 36 | 570 | 562 | -108.82338 | 15.762 | 298.15 | 1.214 | 7.739 | -2.307 |
G.S.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 49 | 27 | 321 | 145 | -83.8335 | 30.541 | 298.15 | 0.408 | 7.282 | -2.171 |
L.n.MeF.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 77 | 40 | 3,631 | 1,231 | -120.15369 | 20.098 | 298.15 | 0.665 | 13.14 | -3.918 |
G.Men.MeN.N | CN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 4 | 55 | 30 | 477 | 135 | -96.11943 | 46.06 | 298.15 | 0.723 | 8.328 | -2.483 |
c.G.c.s | O=C1CNC(=O)[C@@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)N1 | 4 | 40 | 22 | 288 | 267 | -71.35714 | 8.604 | 298.15 | 0.67 | 7.121 | -2.123 |
T.Men.MeG.Mev | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)CC(=O)N1C | 4 | 60 | 29 | 2,367 | 157 | -93.53685 | 56.391 | 298.15 | 0.647 | 12.201 | -3.638 |
MeS.Meq.F.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 74 | 38 | 1,291 | 396 | -118.08094 | 49.254 | 298.15 | 0.338 | 10.31 | -3.074 |
Y.Y.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 38 | 1,469 | 534 | -116.37097 | 15.785 | 298.15 | 0.826 | 11.53 | -3.438 |
A.MeQ.F.t | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 64 | 33 | 2,397 | 496 | -102.0904 | 20.072 | 298.15 | 0.518 | 12.398 | -3.696 |
s.Meq.T.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 68 | 35 | 2,972 | 694 | -109.31885 | 28.83 | 298.15 | 0.464 | 11.873 | -3.54 |
G.MeA.Mev.N | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 53 | 26 | 1,049 | 45 | -83.13273 | 85.677 | 298.15 | 0.277 | 10.627 | -3.168 |
Men.p.W.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]1CC(N)=O | 4 | 75 | 41 | 1,902 | 882 | -119.64911 | 11.841 | 298.15 | 1.247 | 11.615 | -3.463 |
Y.n.Men.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 69 | 37 | 876 | 153 | -115.8305 | 55.755 | 298.15 | 0.358 | 10.164 | -3.03 |
N.N.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 29 | 1,152 | 582 | -92.87517 | 23.091 | 298.15 | 0.807 | 9.745 | -2.906 |
L.Meq.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 33 | 5,432 | 1,940 | -105.30452 | 42.147 | 298.15 | 0.477 | 12.949 | -3.861 |
L.MeT.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 31 | 3,468 | 717 | -100.6077 | 22.057 | 298.15 | 0.521 | 13.683 | -4.08 |
a.F.c.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O | 4 | 60 | 30 | 2,167 | 385 | -91.61384 | 10.956 | 298.15 | 0.735 | 13.856 | -4.131 |
Q.MeQ.T.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 68 | 35 | 2,120 | 622 | -112.86018 | 36.853 | 298.15 | 0.638 | 10.593 | -3.158 |
Mei.n.G.Mev | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)N1C | 4 | 62 | 29 | 2,416 | 172 | -92.62905 | 44.368 | 298.15 | 0.403 | 13.461 | -4.013 |
MeA.L.V.Men | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 30 | 3,726 | 459 | -95.79881 | 41.226 | 298.15 | 0.38 | 12.93 | -3.855 |
F.Y.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 40 | 3,116 | 1,331 | -120.15542 | 28.219 | 298.15 | 0.927 | 11.754 | -3.504 |
W.MeW.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 3,298 | 1,919 | -125.96253 | 16.335 | 298.15 | 0.676 | 12.411 | -3.7 |
t.C.P.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 50 | 26 | 597 | 301 | -83.84079 | 18.985 | 298.15 | 0.8 | 8.167 | -2.435 |
Q.Q.MeW.Mef | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 4 | 84 | 45 | 1,203 | 545 | -133.48568 | 54.489 | 298.15 | 0.415 | 8.337 | -2.486 |
Mec.n.F.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CS | 4 | 62 | 33 | 2,042 | 673 | -101.34573 | 18.991 | 298.15 | 0.787 | 11.681 | -3.483 |
A.n.W.G | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 31 | 368 | 228 | -93.09964 | 8.696 | 298.15 | 0.722 | 9.455 | -2.819 |
MeC.Y.A.N | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 1,255 | 437 | -99.01274 | 40.201 | 298.15 | 0.442 | 9.576 | -2.855 |
P.W.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 63 | 34 | 1,128 | 793 | -103.22455 | 7.137 | 298.15 | 0.999 | 10.777 | -3.213 |
L.C.S.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 26 | 2,848 | 725 | -83.94639 | 22.844 | 298.15 | 0.508 | 12.282 | -3.662 |
V.N.P.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 392 | 100 | -82.12786 | 46.837 | 298.15 | 0.617 | 7.937 | -2.367 |
V.q.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 54 | 28 | 844 | 361 | -89.63045 | 59.719 | 298.15 | 0.382 | 6.67 | -1.989 |
P.N.W.F | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 670 | 499 | -116.48188 | 12.701 | 298.15 | 0.736 | 7.943 | -2.368 |
P.L.C.MeV | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 3,599 | 508 | -91.54286 | 26.821 | 298.15 | 0.854 | 12.99 | -3.873 |
Mef.I.Y.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 83 | 43 | 5,219 | 1,636 | -125.38014 | 8.841 | 298.15 | 0.776 | 14.298 | -4.263 |
Q.T.N.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 39 | 2,520 | 1,465 | -119.49388 | 10.226 | 298.15 | 0.814 | 11.619 | -3.464 |
F.t.Meq.S | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 65 | 34 | 2,694 | 847 | -106.15332 | 11.746 | 298.15 | 0.688 | 12.068 | -3.598 |
C.w.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 37 | 1,806 | 822 | -112.17656 | 28.762 | 298.15 | 0.579 | 10.888 | -3.246 |
G.N.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 27 | 466 | 176 | -86.46627 | 67.49 | 298.15 | 0.562 | 7.032 | -2.097 |
S.F.Q.MeN | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 65 | 35 | 918 | 378 | -108.58274 | 16.837 | 298.15 | 0.853 | 9.957 | -2.969 |
F.c.F.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 71 | 39 | 1,339 | 572 | -111.88519 | 9.849 | 298.15 | 0.94 | 11.881 | -3.542 |
L.F.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 74 | 34 | 2,722 | 475 | -104.19793 | 29.841 | 298.15 | 0.475 | 13.835 | -4.125 |
t.MeY.C.a | C[C@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 59 | 31 | 2,643 | 919 | -96.58081 | 19.635 | 298.15 | 0.609 | 11.963 | -3.567 |
Mef.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 3,410 | 1,152 | -98.83412 | 7.757 | 298.15 | 0.653 | 13.31 | -3.968 |
A.s.Mes.G | C[C@@H]1NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)NC1=O | 4 | 42 | 22 | 408 | 86 | -72.09577 | 62.591 | 298.15 | 0.631 | 7.411 | -2.21 |
Mey.Q.N.Mey | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 2,113 | 763 | -130.7295 | 27.579 | 298.15 | 1.067 | 11.231 | -3.349 |
V.A.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 62 | 29 | 1,444 | 168 | -92.6389 | 75.04 | 298.15 | 0.252 | 10.807 | -3.222 |
V.MeV.MeG.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 55 | 25 | 1,325 | 28 | -79.80544 | 61.486 | 298.15 | 0.407 | 12.401 | -3.697 |
q.Mei.w.C | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 74 | 38 | 2,249 | 1,025 | -115.34923 | 31.526 | 298.15 | 0.703 | 10.696 | -3.189 |
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