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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeC.I.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 2,866 | 268 | -86.22016 | 36.812 | 298.15 | 0.654 | 13.402 | -3.996 |
V.L.Y.q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 36 | 3,597 | 1,529 | -111.6064 | 35.513 | 298.15 | 0.564 | 11.854 | -3.534 |
I.V.P.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,280 | 168 | -81.96157 | 27.883 | 298.15 | 0.587 | 11.604 | -3.46 |
A.MeA.l.P | CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 26 | 1,683 | 72 | -81.96745 | 51.29 | 298.15 | 0.455 | 12.666 | -3.776 |
F.N.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 206 | 127 | -103.51802 | 51.902 | 298.15 | 0.731 | 5.129 | -1.529 |
Y.P.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 34 | 369 | 157 | -105.1611 | 28.255 | 298.15 | 0.391 | 7.368 | -2.197 |
Met.Met.s.C | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 56 | 28 | 2,201 | 492 | -92.07767 | 19.99 | 298.15 | 0.68 | 12.165 | -3.627 |
Q.A.s.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 4 | 55 | 29 | 332 | 168 | -93.69971 | 46.753 | 298.15 | 0.692 | 6.014 | -1.793 |
P.A.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 944 | 87 | -78.79782 | 34.225 | 298.15 | 0.475 | 11.635 | -3.469 |
F.L.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 69 | 35 | 2,220 | 446 | -103.25109 | 15.533 | 298.15 | 0.645 | 13.508 | -4.027 |
T.l.V.W | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 3,714 | 1,506 | -109.67496 | 19.105 | 298.15 | 0.584 | 13.653 | -4.071 |
W.V.Y.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 45 | 1,928 | 844 | -130.87022 | 12.858 | 298.15 | 0.745 | 12.496 | -3.726 |
F.Y.N.MeN | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 4 | 72 | 40 | 463 | 196 | -120.31916 | 32.869 | 298.15 | 0.47 | 8.545 | -2.548 |
A.y.A.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 29 | 382 | 84 | -88.26392 | 29.357 | 298.15 | 0.41 | 9.318 | -2.778 |
Mec.Mec.MeI.Mec | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 64 | 30 | 3,703 | 863 | -95.86811 | 17.726 | 298.15 | 0.608 | 13.97 | -4.165 |
W.G.L.P | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 33 | 1,101 | 530 | -98.26027 | 16.322 | 298.15 | 0.957 | 10.934 | -3.26 |
MeY.MeY.MeY.MeY | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 96 | 52 | 6,570 | 1,818 | -152.49161 | 4.185 | 298.15 | 0.846 | 15.531 | -4.631 |
C.Y.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 36 | 2,215 | 1,054 | -111.68041 | 11.855 | 298.15 | 0.421 | 11.025 | -3.287 |
A.i.C.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 30 | 1,830 | 415 | -91.60933 | 13.853 | 298.15 | 0.629 | 12.916 | -3.851 |
G.Met.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 4 | 54 | 26 | 1,510 | 156 | -82.85951 | 34.482 | 298.15 | 0.47 | 10.447 | -3.115 |
G.s.s.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 4 | 46 | 25 | 237 | 236 | -81.75939 | 35.285 | 298.15 | 1.003 | 5.432 | -1.619 |
G.C.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 54 | 27 | 1,275 | 601 | -86.37927 | 17.087 | 298.15 | 0.785 | 10.508 | -3.133 |
Q.F.F.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 42 | 1,119 | 662 | -121.46622 | 18.422 | 298.15 | 0.892 | 10.479 | -3.124 |
Y.Q.MeF.MeW | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 88 | 48 | 1,964 | 903 | -139.61666 | 48.824 | 298.15 | 0.75 | 10.158 | -3.029 |
N.A.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 1,083 | 369 | -87.19577 | 28.943 | 298.15 | 0.557 | 10.557 | -3.148 |
MeA.A.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 30 | 1,340 | 179 | -92.44025 | 33.477 | 298.15 | 0.093 | 12.288 | -3.664 |
Men.A.G.A | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)CNC1=O | 4 | 44 | 23 | 290 | 35 | -73.6333 | 49.809 | 298.15 | 0.42 | 9.343 | -2.786 |
t.MeG.c.F | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)CN(C)C1=O | 4 | 55 | 29 | 1,385 | 295 | -89.34095 | 19.297 | 298.15 | 0.766 | 11.574 | -3.451 |
Met.MeI.Mey.Y | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 84 | 42 | 4,302 | 745 | -128.13681 | 39.975 | 298.15 | 0.498 | 13.065 | -3.895 |
a.I.I.MeW | 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)NC1=O | 4 | 75 | 36 | 5,327 | 1,045 | -108.76644 | 2.786 | 298.15 | 0.528 | 14.507 | -4.325 |
F.C.N.c | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 4 | 56 | 31 | 622 | 487 | -95.01435 | 18.598 | 298.15 | 1.012 | 8.11 | -2.418 |
Mel.N.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 65 | 30 | 3,543 | 860 | -95.80209 | 15.254 | 298.15 | 0.625 | 14.324 | -4.271 |
W.W.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 41 | 1,366 | 1,055 | -119.71339 | 7.713 | 298.15 | 1.261 | 11.499 | -3.428 |
Mec.A.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 57 | 27 | 2,269 | 451 | -86.29472 | 33.571 | 298.15 | 0.45 | 12.144 | -3.621 |
Mef.MeG.S.W | CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 4 | 68 | 37 | 1,444 | 464 | -108.72519 | 14.969 | 298.15 | 0.602 | 11.52 | -3.435 |
T.t.MeG.S | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 4 | 49 | 25 | 603 | 93 | -82.50175 | 62.301 | 298.15 | 0.484 | 9.111 | -2.716 |
G.W.W.Mev | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 40 | 1,813 | 788 | -115.56513 | 28.618 | 298.15 | 0.993 | 11.858 | -3.535 |
A.Mei.T.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 4 | 53 | 25 | 1,404 | 82 | -80.70556 | 43.235 | 298.15 | 0.377 | 12.154 | -3.624 |
c.G.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 48 | 24 | 544 | 84 | -77.62092 | 34.968 | 298.15 | 0.454 | 10.081 | -3.006 |
MeY.MeG.I.L | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 34 | 4,483 | 722 | -105.10359 | 24.472 | 298.15 | 0.529 | 14.12 | -4.21 |
S.S.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 55 | 27 | 1,833 | 717 | -88.00747 | 14.812 | 298.15 | 0.521 | 11.282 | -3.364 |
Mei.MeA.Q.L | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 71 | 32 | 3,442 | 330 | -102.13106 | 33.479 | 298.15 | 0.334 | 13.395 | -3.994 |
N.A.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 28 | 1,314 | 245 | -89.62885 | 38.321 | 298.15 | 0.626 | 10.474 | -3.123 |
I.Mev.MeV.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 71 | 31 | 2,159 | 102 | -99.70679 | 63.82 | 298.15 | 0.152 | 13.428 | -4.004 |
s.Mew.C.N | CN1C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 35 | 592 | 355 | -106.74144 | 10.919 | 298.15 | 0.656 | 8.782 | -2.618 |
N.C.MeL.q | CC(C)C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 64 | 32 | 1,267 | 587 | -102.37454 | 44.56 | 298.15 | 0.594 | 9.737 | -2.903 |
w.V.V.N | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 70 | 36 | 1,698 | 583 | -108.93642 | 14.304 | 298.15 | 0.463 | 12.293 | -3.665 |
Q.Y.S.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 33 | 195 | 129 | -103.89508 | 48.507 | 298.15 | 0.733 | 5.27 | -1.571 |
MeG.MeG.C.N | CN1CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC1=O | 4 | 45 | 24 | 361 | 63 | -76.88155 | 41.349 | 298.15 | 0.608 | 8.158 | -2.432 |
G.p.A.P | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 45 | 23 | 24 | 7 | -71.45917 | 58.731 | 298.15 | 0.331 | 4.348 | -1.296 |
A.MeT.L.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 68 | 30 | 4,064 | 255 | -96.53893 | 25.588 | 298.15 | 0.282 | 14.763 | -4.402 |
S.i.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 68 | 30 | 3,052 | 717 | -96.53509 | 40.32 | 298.15 | 0.495 | 12.565 | -3.746 |
F.Q.W.y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 46 | 2,217 | 1,645 | -133.28741 | 7.669 | 298.15 | 1.134 | 11.651 | -3.474 |
S.S.F.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 64 | 32 | 1,875 | 483 | -99.65326 | 18.804 | 298.15 | 0.468 | 12.262 | -3.656 |
A.V.T.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 27 | 830 | 156 | -87.20265 | 60.544 | 298.15 | 0.433 | 10.674 | -3.182 |
A.N.P.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 49 | 26 | 181 | 76 | -82.21169 | 55.574 | 298.15 | 0.66 | 5.563 | -1.659 |
Q.F.A.c | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 4 | 58 | 31 | 1,418 | 609 | -94.93824 | 14.508 | 298.15 | 1.114 | 11.127 | -3.318 |
V.S.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 56 | 26 | 1,624 | 272 | -83.86484 | 77.044 | 298.15 | 0.305 | 10.647 | -3.175 |
Y.l.Q.N | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 1,881 | 1,112 | -114.93296 | 19.082 | 298.15 | 0.588 | 10.763 | -3.209 |
Q.MeL.T.Met | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 33 | 4,665 | 959 | -107.10191 | 40.589 | 298.15 | 0.61 | 12.983 | -3.871 |
N.T.A.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 27 | 452 | 92 | -88.10354 | 73.867 | 298.15 | 0.402 | 8.492 | -2.532 |
MeY.L.MeW.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 97 | 51 | 7,682 | 2,366 | -147.19786 | 7.484 | 298.15 | 0.698 | 15.746 | -4.695 |
C.C.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 33 | 1,511 | 1,169 | -100.3263 | 3.502 | 298.15 | 1.002 | 12.202 | -3.638 |
C.I.A.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 2,536 | 710 | -95.68358 | 5.919 | 298.15 | 0.633 | 13.876 | -4.137 |
MeA.Y.V.y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 2,908 | 676 | -111.40401 | 13.426 | 298.15 | 0.46 | 13.483 | -4.02 |
F.V.F.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 2,576 | 910 | -112.9118 | 23.105 | 298.15 | 0.737 | 12.055 | -3.594 |
N.Mey.V.MeN | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 71 | 37 | 2,876 | 595 | -114.92809 | 13.075 | 298.15 | 0.592 | 12.778 | -3.81 |
MeA.I.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 56 | 27 | 1,638 | 294 | -86.30175 | 49.239 | 298.15 | 0.456 | 11 | -3.28 |
N.L.MeY.n | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 71 | 37 | 3,378 | 1,466 | -114.92796 | 18.181 | 298.15 | 0.673 | 12.252 | -3.653 |
p.W.A.P | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 33 | 191 | 96 | -97.25498 | 17.863 | 298.15 | 0.643 | 7.761 | -2.314 |
N.F.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 62 | 33 | 678 | 243 | -101.08472 | 28.696 | 298.15 | 0.668 | 8.28 | -2.469 |
W.C.T.T | 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)NC1=O | 4 | 63 | 34 | 2,295 | 1,349 | -104.31484 | 9.265 | 298.15 | 1.03 | 12.312 | -3.671 |
L.L.MeC.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 4,043 | 1,071 | -86.21574 | 16.099 | 298.15 | 0.701 | 13.666 | -4.075 |
Mei.c.T.F | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 33 | 3,047 | 903 | -102.00309 | 39.945 | 298.15 | 0.614 | 12.261 | -3.655 |
C.f.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 28 | 880 | 317 | -85.35391 | 7.273 | 298.15 | 0.788 | 11.409 | -3.401 |
L.MeF.MeF.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 88 | 44 | 5,169 | 634 | -127.63261 | 40.493 | 298.15 | 0.527 | 14.262 | -4.252 |
G.l.L.t | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 59 | 27 | 2,658 | 429 | -87.04352 | 14.402 | 298.15 | 0.637 | 14.016 | -4.179 |
G.Q.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 63 | 31 | 2,753 | 1,335 | -99.12538 | 22.992 | 298.15 | 0.827 | 11.922 | -3.555 |
Q.C.G.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 46 | 25 | 136 | 132 | -80.94317 | 71.991 | 298.15 | 0.649 | 2.827 | -0.843 |
Mey.V.F.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 84 | 45 | 4,173 | 1,522 | -129.95804 | 15.676 | 298.15 | 0.802 | 13.925 | -4.152 |
Y.C.I.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 3,556 | 2,178 | -108.51319 | 8.366 | 298.15 | 0.855 | 12.89 | -3.843 |
Mel.Mev.G.q | CC(C)C[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 65 | 30 | 3,388 | 331 | -95.79635 | 45.166 | 298.15 | 0.655 | 13.036 | -3.887 |
Y.G.Mev.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 67 | 35 | 1,539 | 370 | -104.15617 | 13.783 | 298.15 | 0.318 | 12.518 | -3.732 |
N.F.Y.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 40 | 1,966 | 1,411 | -120.31675 | 6.417 | 298.15 | 0.757 | 10.176 | -3.034 |
W.T.P.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 76 | 42 | 1,427 | 960 | -121.7936 | 6.433 | 298.15 | 1.06 | 11.186 | -3.335 |
i.F.C.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 2,273 | 841 | -96.93073 | 12.803 | 298.15 | 0.862 | 12.712 | -3.79 |
Q.Y.Y.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 1,106 | 726 | -118.79816 | 11.344 | 298.15 | 1.386 | 10.346 | -3.085 |
Y.N.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 43 | 1,223 | 1,094 | -128.06003 | 13.878 | 298.15 | 1.398 | 9.985 | -2.977 |
P.P.P.P | O=C1[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN12 | 4 | 56 | 28 | 28 | 17 | -85.26037 | 33.288 | 298.15 | 0.389 | 4.866 | -1.451 |
Mey.P.P.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 63 | 33 | 807 | 232 | -99.99696 | 14.634 | 298.15 | 0.701 | 9.717 | -2.897 |
A.MeW.Mev.MeY | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 80 | 41 | 4,703 | 487 | -121.39652 | 10.531 | 298.15 | 0.264 | 15.506 | -4.623 |
F.MeA.Mew.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](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 82 | 41 | 4,106 | 446 | -120.48973 | 43.783 | 298.15 | 0.398 | 13.735 | -4.095 |
Men.N.Meq.Men | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 68 | 36 | 1,999 | 317 | -115.28661 | 24.799 | 298.15 | 0.691 | 11.561 | -3.447 |
L.Y.T.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 34 | 2,811 | 814 | -104.99791 | 12.365 | 298.15 | 1.039 | 12.726 | -3.794 |
S.Mey.Q.MeW | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 3,814 | 1,840 | -128.79327 | 4.971 | 298.15 | 0.676 | 12.594 | -3.755 |
L.Y.p.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 2,988 | 1,453 | -116.73128 | 6.457 | 298.15 | 1.003 | 13.742 | -4.097 |
V.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 28 | 1,721 | 201 | -90.20743 | 43.338 | 298.15 | 0.387 | 12.447 | -3.711 |
Mew.N.N.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 39 | 752 | 546 | -118.755 | 16.011 | 298.15 | 0.63 | 7.933 | -2.365 |
A.Mec.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 3,813 | 1,170 | -98.84968 | 9.084 | 298.15 | 0.69 | 14.571 | -4.344 |
A.V.T.MeY | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,875 | 344 | -99.67184 | 58.089 | 298.15 | 0.246 | 12.386 | -3.693 |
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