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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeG.p.MeC.MeC | CN1CC(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C1=O | 4 | 52 | 26 | 1,368 | 183 | -82.12361 | 9.824 | 298.15 | 0.535 | 12.453 | -3.713 |
A.I.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 1,476 | 222 | -76.71898 | 15.982 | 298.15 | 0.526 | 12.681 | -3.781 |
MeV.G.Q.Y | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 64 | 33 | 2,291 | 798 | -102.09624 | 18.562 | 298.15 | 0.834 | 12.282 | -3.662 |
T.L.G.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 51 | 25 | 742 | 161 | -81.60278 | 34.574 | 298.15 | 0.513 | 10.059 | -2.999 |
Q.Q.G.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 | 139 | -99.29675 | 75.657 | 298.15 | 0.69 | 2.866 | -0.855 |
p.V.N.t | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,110 | 205 | -92.52924 | 20.316 | 298.15 | 0.86 | 10.985 | -3.275 |
F.MeA.MeA.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 68 | 32 | 3,186 | 150 | -97.85371 | 35.209 | 298.15 | 0.336 | 14.445 | -4.307 |
N.Men.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,472 | 491 | -100.02413 | 24.403 | 298.15 | 0.589 | 10.728 | -3.199 |
S.MeW.MeG.Y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 69 | 38 | 2,714 | 973 | -112.79542 | 18.272 | 298.15 | 0.897 | 11.891 | -3.545 |
W.L.S.Mey | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 78 | 41 | 4,858 | 2,462 | -122.2985 | 3.35 | 298.15 | 0.757 | 13.857 | -4.131 |
F.L.N.Meq | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 37 | 2,820 | 1,496 | -114.01794 | 25.833 | 298.15 | 0.689 | 11.687 | -3.485 |
MeS.Q.C.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 4 | 53 | 28 | 496 | 294 | -90.5232 | 29.906 | 298.15 | 0.555 | 6.442 | -1.921 |
S.N.W.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 1,795 | 1,121 | -109.83005 | 16.85 | 298.15 | 0.819 | 10.648 | -3.175 |
L.F.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 2,129 | 1,000 | -110.8525 | 20.741 | 298.15 | 0.561 | 10.247 | -3.055 |
N.Y.p.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 1,201 | 954 | -101.98765 | 13.565 | 298.15 | 1.221 | 9.438 | -2.814 |
F.MeL.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 85 | 42 | 5,825 | 2,498 | -123.65948 | 20.364 | 298.15 | 0.814 | 14.21 | -4.237 |
Met.MeF.G.G | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N1C | 4 | 54 | 28 | 574 | 67 | -86.08608 | 43.109 | 298.15 | 0.341 | 10.735 | -3.201 |
V.L.V.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 30 | 2,761 | 359 | -95.80506 | 32.451 | 298.15 | 0.52 | 13.194 | -3.934 |
W.G.a.W | C[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 37 | 612 | 461 | -106.06697 | 6.586 | 298.15 | 0.827 | 10.359 | -3.089 |
Q.p.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 71 | 36 | 3,276 | 1,137 | -110.58875 | 17.199 | 298.15 | 0.559 | 12.25 | -3.652 |
Y.Mel.S.N | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 68 | 35 | 1,639 | 320 | -109.3293 | 23.192 | 298.15 | 0.539 | 11.256 | -3.356 |
MeL.Mei.Y.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 4 | 76 | 36 | 3,794 | 906 | -112.33215 | 39.001 | 298.15 | 0.459 | 13.307 | -3.967 |
I.Mes.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](CO)N(C)C1=O | 4 | 73 | 36 | 3,548 | 1,585 | -109.66654 | 23.197 | 298.15 | 0.438 | 13.146 | -3.919 |
L.C.C.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 2,205 | 666 | -76.79519 | 2.26 | 298.15 | 0.762 | 13.276 | -3.958 |
L.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](CC(C)C)NC1=O | 4 | 77 | 35 | 5,887 | 1,079 | -107.36345 | 17.927 | 298.15 | 0.796 | 15.453 | -4.607 |
S.Y.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 68 | 34 | 3,009 | 683 | -106.89842 | 16.108 | 298.15 | 0.573 | 13.351 | -3.981 |
P.y.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 34 | 229 | 141 | -103.25367 | 15.083 | 298.15 | 0.696 | 7.468 | -2.226 |
T.N.V.Mec | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 58 | 29 | 2,086 | 585 | -93.61339 | 54.125 | 298.15 | 0.612 | 10.645 | -3.174 |
Mef.A.MeN.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 35 | 5,504 | 429 | -107.51873 | 28.504 | 298.15 | 0.469 | 14.445 | -4.307 |
I.I.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 73 | 36 | 4,794 | 1,613 | -111.59825 | 13.707 | 298.15 | 0.75 | 14.104 | -4.205 |
L.T.Mel.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 32 | 7,835 | 2,529 | -102.87369 | 14.481 | 298.15 | 0.672 | 15.251 | -4.547 |
L.N.C.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 35 | 3,872 | 1,607 | -108.51147 | 8.076 | 298.15 | 0.804 | 13.828 | -4.123 |
N.V.l.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 68 | 31 | 4,587 | 1,108 | -98.97043 | 18.375 | 298.15 | 0.637 | 13.881 | -4.139 |
A.T.s.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 515 | 122 | -80.59559 | 41.934 | 298.15 | 0.558 | 7.964 | -2.374 |
Q.G.I.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 783 | 301 | -98.02292 | 36.289 | 298.15 | 0.584 | 9.599 | -2.862 |
MeG.A.MeF.N | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 57 | 30 | 539 | 58 | -91.69006 | 82.367 | 298.15 | 0.306 | 9.331 | -2.782 |
Q.I.I.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 33 | 4,877 | 1,610 | -105.30546 | 42.928 | 298.15 | 0.455 | 12.27 | -3.658 |
I.q.S.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 3,391 | 2,334 | -112.9958 | 11.713 | 298.15 | 0.932 | 11.747 | -3.502 |
a.l.G.A | CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 46 | 22 | 545 | 43 | -70.30869 | 30.29 | 298.15 | 0.262 | 11.515 | -3.433 |
C.MeI.G.C | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 51 | 25 | 2,616 | 728 | -79.95678 | 10.347 | 298.15 | 0.588 | 12.707 | -3.789 |
T.L.G.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 758 | 219 | -87.20187 | 33.377 | 298.15 | 0.509 | 10.353 | -3.087 |
P.I.MeS.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 4 | 71 | 36 | 2,447 | 1,081 | -108.65677 | 24.067 | 298.15 | 0.716 | 11.363 | -3.388 |
P.C.q.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 27 | 365 | 167 | -85.37215 | 31.114 | 298.15 | 0.547 | 6.337 | -1.889 |
MeW.N.MeW.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 88 | 49 | 1,629 | 629 | -140.12077 | 31.369 | 298.15 | 0.692 | 10.362 | -3.089 |
F.V.c.n | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 61 | 32 | 1,479 | 634 | -98.1027 | 16.799 | 298.15 | 0.726 | 11.219 | -3.345 |
V.Y.F.Mef | CC(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 | 80 | 42 | 3,862 | 961 | -122.21548 | 11.845 | 298.15 | 0.646 | 13.622 | -4.061 |
i.MeI.a.t | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 65 | 29 | 3,596 | 378 | -93.37341 | 11.062 | 298.15 | 0.466 | 13.814 | -4.119 |
W.Y.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 71 | 38 | 1,370 | 636 | -111.9038 | 40.465 | 298.15 | 0.705 | 9.665 | -2.882 |
A.N.Y.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 31 | 1,011 | 617 | -95.8444 | 15.452 | 298.15 | 1.32 | 10.317 | -3.076 |
Y.P.V.Y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 1,925 | 552 | -113.56218 | 11.655 | 298.15 | 0.742 | 12.264 | -3.656 |
T.V.P.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 1,161 | 388 | -105.49669 | 23.819 | 298.15 | 0.685 | 11.193 | -3.337 |
MeN.MeN.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 69 | 33 | 3,578 | 299 | -105.46603 | 25.535 | 298.15 | 0.571 | 13.981 | -4.168 |
N.S.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 30 | 1,891 | 531 | -96.69604 | 36.644 | 298.15 | 0.62 | 11.878 | -3.541 |
C.P.L.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,656 | 609 | -91.7085 | 27.024 | 298.15 | 1.111 | 10.19 | -3.038 |
f.Mel.Q.W | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 83 | 43 | 3,136 | 1,654 | -126.98645 | 27.054 | 298.15 | 0.699 | 12.408 | -3.699 |
N.t.y.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 2,507 | 984 | -107.06651 | 17.668 | 298.15 | 0.84 | 11.765 | -3.508 |
S.Q.W.y | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 41 | 1,391 | 1,144 | -122.46279 | 10.682 | 298.15 | 1.045 | 9.317 | -2.778 |
W.F.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 41 | 530 | 408 | -119.65074 | 21.463 | 298.15 | 0.637 | 6.57 | -1.959 |
A.Y.F.q | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 37 | 1,617 | 670 | -110.65866 | 26.053 | 298.15 | 0.929 | 10.72 | -3.196 |
F.T.P.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 37 | 1,725 | 656 | -110.38537 | 13.42 | 298.15 | 1.052 | 11.878 | -3.541 |
I.Mei.MeT.P | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 72 | 32 | 3,473 | 269 | -101.8609 | 48.24 | 298.15 | 0.383 | 13.187 | -3.932 |
V.C.A.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 1,468 | 266 | -76.79808 | 8.888 | 298.15 | 0.658 | 12.643 | -3.77 |
c.P.t.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 4 | 49 | 25 | 653 | 150 | -79.78229 | 15.089 | 298.15 | 0.595 | 10.117 | -3.016 |
MeA.A.G.Men | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 4 | 47 | 24 | 515 | 18 | -76.7997 | 65.45 | 298.15 | 0.323 | 10.579 | -3.154 |
F.S.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 861 | 273 | -108.22486 | 27.202 | 298.15 | 0.51 | 10.14 | -3.023 |
W.I.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 42 | 4,587 | 1,733 | -124.57049 | 10.846 | 298.15 | 1.032 | 14.688 | -4.379 |
S.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 779 | 106 | -74.36973 | 27.067 | 298.15 | 0.433 | 10.188 | -3.038 |
V.Mew.P.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 36 | 1,541 | 375 | -106.75087 | 24.041 | 298.15 | 0.695 | 11.546 | -3.442 |
MeY.MeT.MeQ.Mew | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 88 | 46 | 4,685 | 968 | -138.29169 | 26.535 | 298.15 | 0.697 | 14.216 | -4.238 |
I.S.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 78 | 42 | 1,460 | 908 | -122.79808 | 32.765 | 298.15 | 1.025 | 10.017 | -2.986 |
V.t.t.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 55 | 27 | 848 | 176 | -88.83875 | 70.898 | 298.15 | 0.412 | 9.856 | -2.938 |
T.L.Q.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 2,608 | 671 | -99.87125 | 36.501 | 298.15 | 0.354 | 11.628 | -3.467 |
G.I.L.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 34 | 1,969 | 810 | -102.43884 | 41.765 | 298.15 | 0.756 | 11.544 | -3.442 |
Mev.Men.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 69 | 32 | 3,354 | 235 | -101.12222 | 9.093 | 298.15 | 0.679 | 13.719 | -4.09 |
L.W.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 1,605 | 713 | -110.99452 | 38.444 | 298.15 | 0.852 | 11.298 | -3.369 |
y.Y.Y.Men | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 80 | 45 | 2,073 | 1,005 | -133.69811 | 3.762 | 298.15 | 1.24 | 13.868 | -4.135 |
W.w.MeI.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 86 | 44 | 3,197 | 1,255 | -128.23418 | 21.441 | 298.15 | 0.675 | 13.863 | -4.133 |
C.T.G.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 43 | 23 | 832 | 433 | -74.52638 | 6.516 | 298.15 | 0.734 | 10.069 | -3.002 |
Meq.n.c.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 62 | 33 | 871 | 615 | -105.70531 | 12.2 | 298.15 | 0.749 | 8.873 | -2.645 |
A.G.L.w | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 31 | 1,180 | 306 | -92.94117 | 12.044 | 298.15 | 0.667 | 12.754 | -3.803 |
Q.F.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 34 | 1,220 | 666 | -105.25171 | 16.311 | 298.15 | 0.532 | 10.623 | -3.167 |
c.Y.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 68 | 34 | 3,593 | 1,751 | -106.07845 | 11.465 | 298.15 | 0.544 | 12.88 | -3.84 |
Y.t.MeS.A | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 31 | 1,654 | 482 | -97.39851 | 34.133 | 298.15 | 0.481 | 10.974 | -3.272 |
T.T.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 1,333 | 615 | -84.92771 | 9.783 | 298.15 | 0.789 | 11.395 | -3.397 |
V.f.N.p | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 891 | 197 | -100.18807 | 30.317 | 298.15 | 0.498 | 9.667 | -2.882 |
S.A.w.Meq | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 1,840 | 855 | -106.66138 | 20.839 | 298.15 | 0.921 | 10.565 | -3.15 |
P.MeS.Mef.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 70 | 34 | 3,974 | 720 | -104.08214 | 19.585 | 298.15 | 0.679 | 14.546 | -4.337 |
MeQ.A.P.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 702 | 213 | -98.1265 | 41.266 | 298.15 | 0.637 | 8.258 | -2.462 |
L.F.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 2,336 | 618 | -91.60722 | 4.669 | 298.15 | 0.635 | 13.843 | -4.127 |
i.p.P.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 57 | 27 | 434 | 22 | -84.12218 | 20.473 | 298.15 | 0.438 | 10.47 | -3.122 |
W.Q.Mel.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 87 | 46 | 1,584 | 424 | -134.73593 | 37.752 | 298.15 | 0.776 | 11.083 | -3.304 |
W.W.w.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 49 | 1,363 | 997 | -139.10202 | 18.603 | 298.15 | 1.393 | 10.194 | -3.039 |
S.Mew.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 4,064 | 1,890 | -118.22225 | 8.728 | 298.15 | 0.638 | 13.526 | -4.033 |
N.N.P.q | NC(=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 429 | 428 | -101.45257 | 18.664 | 298.15 | 1.062 | 6.896 | -2.056 |
W.P.A.Met | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 65 | 34 | 682 | 191 | -102.32715 | 40.291 | 298.15 | 0.728 | 10.557 | -3.147 |
V.F.N.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 1,179 | 595 | -107.68565 | 22.995 | 298.15 | 0.554 | 10.153 | -3.027 |
F.Y.MeC.Mes | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CO | 4 | 69 | 37 | 2,589 | 858 | -111.46989 | 9.469 | 298.15 | 0.873 | 13.115 | -3.91 |
Q.F.Q.c | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 65 | 35 | 485 | 396 | -107.77045 | 30.429 | 298.15 | 1.126 | 7.513 | -2.24 |
a.S.Meq.W | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 65 | 35 | 2,284 | 1,072 | -106.66441 | 33.738 | 298.15 | 1.134 | 10.324 | -3.078 |
f.N.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 33 | 1,023 | 312 | -102.99157 | 13.426 | 298.15 | 0.401 | 10.096 | -3.01 |
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