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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.V.N.Y.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 2,390 | 1,128 | -131.67426 | 36.52 | 298.15 | 0.353 | 11.729 | -3.497 |
C.T.W.G.MeG | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 36 | 1,404 | 723 | -109.92266 | 14.337 | 298.15 | 0.542 | 10.041 | -2.994 |
N.Q.L.W.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 2,043 | 1,149 | -153.57176 | 21.056 | 298.15 | 0.688 | 10.907 | -3.252 |
Mel.P.MeF.MeY.a | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N1C | 5 | 93 | 46 | 8,041 | 1,631 | -138.14927 | 7.619 | 298.15 | 0.491 | 16.108 | -4.803 |
Y.MeA.G.N.P | C[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 69 | 37 | 382 | 104 | -113.93237 | 23.959 | 298.15 | 0.319 | 9.149 | -2.728 |
w.w.A.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 5 | 98 | 53 | 4,060 | 1,830 | -153.71085 | 26.134 | 298.15 | 0.482 | 11.927 | -3.556 |
MeV.S.MeV.Y.P | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 84 | 41 | 2,588 | 467 | -127.33262 | 50.737 | 298.15 | 0.597 | 12.495 | -3.725 |
Y.S.F.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 84 | 47 | 1,189 | 733 | -140.92695 | 23.828 | 298.15 | 0.932 | 9.531 | -2.842 |
MeY.S.f.Q.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 96 | 53 | 1,861 | 1,146 | -156.52893 | 26.4 | 298.15 | 1.062 | 10.567 | -3.151 |
Y.MeY.F.S.MeL | CC(C)C[C@H]1C(=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@@H](CO)C(=O)N1C | 5 | 98 | 51 | 5,242 | 2,656 | -152.6966 | 5.517 | 298.15 | 0.63 | 14.868 | -4.433 |
S.I.A.S.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 1,300 | 637 | -112.49493 | 29.186 | 298.15 | 0.441 | 10.613 | -3.164 |
C.W.G.P.C | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 5 | 67 | 37 | 909 | 898 | -111.25981 | 7.198 | 298.15 | 1.184 | 9.197 | -2.742 |
C.c.n.T.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 77 | 42 | 1,436 | 899 | -129.16919 | 18.115 | 298.15 | 0.726 | 10.19 | -3.038 |
MeA.N.W.a.n | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 75 | 41 | 437 | 156 | -125.10722 | 31.199 | 298.15 | 0.272 | 9.774 | -2.914 |
S.C.Q.Meq.MeF | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 82 | 43 | 1,175 | 577 | -134.16871 | 18.318 | 298.15 | 0.527 | 10.076 | -3.004 |
C.T.Y.N.I | 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)O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 1,507 | 838 | -128.58875 | 34.024 | 298.15 | 0.663 | 10.755 | -3.207 |
G.L.Y.L.n | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 40 | 4,018 | 2,561 | -124.4383 | 27.781 | 298.15 | 0.553 | 13.094 | -3.904 |
Mew.Y.S.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 89 | 47 | 1,131 | 395 | -140.46919 | 21.238 | 298.15 | 0.319 | 10.458 | -3.118 |
t.C.Y.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 76 | 39 | 2,339 | 1,305 | -122.99269 | 23.755 | 298.15 | 0.761 | 10.782 | -3.215 |
S.T.W.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 1,853 | 624 | -138.2981 | 28.47 | 298.15 | 0.579 | 11.605 | -3.46 |
C.MeF.Q.Mef.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 85 | 45 | 2,401 | 1,102 | -135.41151 | 6.393 | 298.15 | 0.734 | 12.858 | -3.834 |
MeS.C.Q.S.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 37 | 2,012 | 986 | -120.01481 | 16.549 | 298.15 | 0.531 | 11.494 | -3.427 |
A.Mey.V.G.T | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 71 | 36 | 3,203 | 845 | -112.51091 | 14.386 | 298.15 | 0.548 | 13.244 | -3.949 |
T.F.I.W.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 47 | 1,879 | 644 | -141.4697 | 54.17 | 298.15 | 0.32 | 11.039 | -3.291 |
S.I.T.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 4,226 | 1,793 | -125.16341 | 37.567 | 298.15 | 0.777 | 13.249 | -3.95 |
A.P.F.S.Men | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 38 | 494 | 89 | -117.08817 | 35.722 | 298.15 | 0.663 | 10.008 | -2.984 |
Y.Mel.Mel.C.a | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 86 | 41 | 6,474 | 2,026 | -127.52786 | 17.567 | 298.15 | 0.887 | 14.617 | -4.358 |
S.W.Y.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 44 | 668 | 359 | -130.96902 | 20.428 | 298.15 | 0.681 | 8.993 | -2.681 |
i.l.MeV.MeV.MeG | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 86 | 37 | 6,357 | 459 | -117.97178 | 61.217 | 298.15 | 0.334 | 14.739 | -4.394 |
A.P.A.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 5 | 70 | 34 | 2,028 | 238 | -107.63595 | 44.278 | 298.15 | 0.374 | 11.912 | -3.552 |
S.S.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 61 | 30 | 1,098 | 202 | -97.60956 | 39.827 | 298.15 | 0.266 | 10.644 | -3.173 |
W.C.L.F.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 98 | 53 | 4,646 | 3,316 | -152.8776 | 6.598 | 298.15 | 0.782 | 11.888 | -3.545 |
C.L.C.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 59 | 30 | 2,009 | 1,366 | -96.86486 | 7.713 | 298.15 | 0.945 | 11.01 | -3.283 |
S.Men.F.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,717 | 720 | -124.50721 | 16.477 | 298.15 | 0.409 | 11.956 | -3.565 |
G.W.T.A.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 39 | 514 | 273 | -119.50987 | 26.351 | 298.15 | 0.438 | 8.48 | -2.528 |
N.T.C.A.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 40 | 640 | 358 | -122.7548 | 27.259 | 298.15 | 0.476 | 8.544 | -2.547 |
L.G.T.Q.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 71 | 35 | 2,129 | 1,026 | -112.7903 | 13.803 | 298.15 | 0.574 | 11.484 | -3.424 |
A.Mec.A.Men.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 71 | 37 | 3,646 | 1,158 | -114.10877 | 14.297 | 298.15 | 0.586 | 13.669 | -4.075 |
Mes.MeW.f.Mey.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CO | 5 | 99 | 54 | 4,367 | 1,682 | -159.69209 | 11.17 | 298.15 | 0.714 | 13.967 | -4.164 |
F.V.T.P.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 1,464 | 526 | -119.08884 | 33.112 | 298.15 | 0.571 | 10.581 | -3.155 |
c.Mei.W.C.W | 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](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N1C | 5 | 92 | 49 | 6,441 | 4,377 | -144.39774 | 4.963 | 298.15 | 0.843 | 14.032 | -4.184 |
C.P.G.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 62 | 31 | 1,646 | 791 | -98.94556 | 22.457 | 298.15 | 1.077 | 10.706 | -3.192 |
G.I.W.F.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 42 | 1,945 | 975 | -123.83132 | 34.232 | 298.15 | 0.592 | 10.776 | -3.213 |
N.I.L.F.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](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 42 | 4,778 | 1,830 | -129.86492 | 53.694 | 298.15 | 0.485 | 12.219 | -3.643 |
Q.y.L.W.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 3,008 | 1,758 | -149.23456 | 26.453 | 298.15 | 1.073 | 11.479 | -3.423 |
W.I.I.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 87 | 44 | 1,238 | 590 | -135.33421 | 51.735 | 298.15 | 0.356 | 11.229 | -3.348 |
Mew.N.V.a.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC1=O | 5 | 84 | 44 | 2,539 | 701 | -134.6038 | 52.506 | 298.15 | 0.489 | 11.672 | -3.48 |
C.S.I.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 35 | 3,721 | 1,963 | -112.62125 | 10.636 | 298.15 | 0.712 | 13.371 | -3.986 |
C.L.A.c.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 58 | 29 | 3,044 | 1,484 | -92.80221 | 9.442 | 298.15 | 0.858 | 12.327 | -3.675 |
N.I.N.Y.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 92 | 50 | 1,650 | 1,101 | -150.4009 | 14.969 | 298.15 | 0.664 | 11.094 | -3.308 |
G.F.F.S.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 69 | 38 | 1,810 | 1,320 | -113.8944 | 4.77 | 298.15 | 0.86 | 11.109 | -3.312 |
MeQ.P.Y.Q.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 5 | 86 | 46 | 271 | 133 | -142.75887 | 44.498 | 298.15 | 0.372 | 6.416 | -1.913 |
s.y.S.f.MeT | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 43 | 1,277 | 624 | -132.3617 | 28.745 | 298.15 | 0.597 | 10.837 | -3.231 |
T.G.Q.Q.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 75 | 40 | 266 | 146 | -124.59589 | 50.178 | 298.15 | 0.565 | 6.825 | -2.035 |
P.Mes.f.C.N | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CO | 5 | 73 | 39 | 780 | 371 | -120.3325 | 20.45 | 298.15 | 0.824 | 9.474 | -2.825 |
S.S.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 61 | 32 | 594 | 339 | -105.81825 | 22.545 | 298.15 | 0.37 | 8.06 | -2.403 |
L.Y.A.T.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 38 | 3,921 | 1,787 | -118.9259 | 7.365 | 298.15 | 0.691 | 13.239 | -3.947 |
F.n.n.a.MeF | C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 81 | 44 | 1,595 | 493 | -132.24899 | 49.27 | 298.15 | 0.895 | 10.537 | -3.142 |
W.Q.G.F.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 82 | 45 | 535 | 433 | -132.48763 | 12.999 | 298.15 | 0.952 | 8.621 | -2.57 |
T.I.Y.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 39 | 3,654 | 1,740 | -122.01034 | 5.662 | 298.15 | 0.834 | 14.231 | -4.243 |
N.V.Y.MeS.w | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 1,785 | 997 | -144.80739 | 19.571 | 298.15 | 0.552 | 11.636 | -3.469 |
MeQ.Mec.W.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 43 | 1,773 | 392 | -131.36184 | 67.369 | 298.15 | 0.281 | 10.685 | -3.186 |
G.n.y.F.Y | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 47 | 2,181 | 1,648 | -139.29189 | 6.642 | 298.15 | 0.919 | 12.009 | -3.581 |
C.G.S.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 63 | 35 | 564 | 447 | -108.6711 | 20.255 | 298.15 | 0.964 | 7.78 | -2.32 |
V.P.Mec.Meq.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 84 | 42 | 2,676 | 464 | -128.93707 | 53.536 | 298.15 | 0.588 | 10.382 | -3.095 |
L.P.MeC.P.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 38 | 2,409 | 514 | -119.36128 | 44.261 | 298.15 | 0.641 | 11.324 | -3.376 |
T.p.N.V.W | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,809 | 942 | -131.16976 | 30.308 | 298.15 | 0.574 | 10.766 | -3.21 |
W.MeI.N.N.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 48 | 1,306 | 525 | -147.43444 | 28.611 | 298.15 | 0.519 | 10.773 | -3.212 |
V.F.a.Q.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 85 | 41 | 2,279 | 399 | -126.70407 | 34.506 | 298.15 | 0.553 | 13.456 | -4.012 |
T.Y.Y.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 48 | 1,568 | 586 | -147.47884 | 20.694 | 298.15 | 0.703 | 12.296 | -3.666 |
L.L.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 42 | 5,840 | 3,043 | -131.51041 | 40.709 | 298.15 | 0.405 | 14.065 | -4.194 |
S.N.A.T.C | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 60 | 32 | 182 | 79 | -104.18667 | 32.392 | 298.15 | 0.297 | 7.598 | -2.265 |
Q.T.Mes.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 35 | 1,256 | 244 | -113.61266 | 80.529 | 298.15 | 0.257 | 10.601 | -3.161 |
G.a.W.N.C | C[C@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 37 | 750 | 535 | -112.3525 | 18.526 | 298.15 | 0.805 | 8.231 | -2.454 |
T.G.Q.W.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 82 | 45 | 453 | 251 | -134.39754 | 23.392 | 298.15 | 0.611 | 8.493 | -2.532 |
C.MeA.S.V.MeF | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 74 | 37 | 5,640 | 1,256 | -114.84389 | 19.332 | 298.15 | 0.942 | 14.479 | -4.317 |
Meq.T.F.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 42 | 1,867 | 567 | -132.56865 | 43.147 | 298.15 | 0.371 | 10.796 | -3.219 |
P.Y.A.N.MeT | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 76 | 40 | 895 | 211 | -124.33302 | 27.776 | 298.15 | 0.527 | 10.533 | -3.14 |
A.f.f.MeW.MeT | 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](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 94 | 50 | 2,111 | 595 | -145.95459 | 52.378 | 298.15 | 0.342 | 12.068 | -3.598 |
C.V.N.Mes.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 369 | 58 | -119.2872 | 71.532 | 298.15 | 0.394 | 7.834 | -2.336 |
I.l.q.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 90 | 40 | 4,677 | 1,322 | -127.64844 | 52.678 | 298.15 | 0.319 | 13.774 | -4.107 |
MeQ.Q.S.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 86 | 41 | 2,197 | 885 | -131.87012 | 63.315 | 298.15 | 0.279 | 11.584 | -3.454 |
W.I.I.Met.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 89 | 43 | 7,791 | 3,287 | -132.00826 | 12.914 | 298.15 | 0.828 | 14.353 | -4.279 |
Y.Met.L.N.MeL | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 45 | 2,875 | 1,262 | -141.17492 | 37.589 | 298.15 | 0.468 | 11.77 | -3.509 |
A.A.F.S.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 65 | 34 | 586 | 132 | -106.16892 | 66.623 | 298.15 | 0.307 | 9.11 | -2.716 |
G.MeQ.T.MeI.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 83 | 41 | 1,717 | 369 | -127.59615 | 37.566 | 298.15 | 0.31 | 12.263 | -3.656 |
MeT.Q.MeF.Meq.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 96 | 47 | 5,553 | 1,150 | -146.75985 | 27.397 | 298.15 | 0.306 | 13.217 | -3.941 |
A.W.N.Mec.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 42 | 880 | 459 | -128.35201 | 15.927 | 298.15 | 0.643 | 10.167 | -3.031 |
I.G.Y.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 81 | 42 | 2,805 | 1,381 | -127.39808 | 23.117 | 298.15 | 0.735 | 12.762 | -3.805 |
S.i.Mel.Q.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 83 | 40 | 3,632 | 848 | -128.70476 | 23.718 | 298.15 | 0.654 | 13.008 | -3.878 |
Y.i.Meq.A.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 81 | 41 | 5,274 | 2,097 | -128.50367 | 12.074 | 298.15 | 0.841 | 14.076 | -4.197 |
Met.w.w.A.G | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 5 | 82 | 45 | 1,066 | 528 | -132.47668 | 34.222 | 298.15 | 0.737 | 10.448 | -3.115 |
T.Y.MeY.C.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 45 | 3,745 | 1,631 | -138.78567 | 8.563 | 298.15 | 0.676 | 14.42 | -4.299 |
Y.L.A.A.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 74 | 37 | 2,559 | 855 | -113.76967 | 6.886 | 298.15 | 0.687 | 13.66 | -4.073 |
S.S.Y.l.F | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 43 | 2,051 | 1,204 | -131.46311 | 25.933 | 298.15 | 0.632 | 10.831 | -3.229 |
s.w.V.Y.MeN | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 2,163 | 1,230 | -144.80348 | 1.068 | 298.15 | 0.617 | 11.087 | -3.306 |
I.I.F.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 88 | 41 | 5,004 | 2,710 | -126.61247 | 35.621 | 298.15 | 0.463 | 12.991 | -3.873 |
P.L.MeS.A.F | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C1=O | 5 | 77 | 38 | 4,435 | 1,111 | -116.92122 | 23.298 | 298.15 | 0.77 | 12.846 | -3.83 |
A.MeG.I.a.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC1=O | 5 | 68 | 31 | 3,945 | 864 | -98.98111 | 19.238 | 298.15 | 0.568 | 14.736 | -4.394 |
Y.F.l.l.V | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 95 | 46 | 7,015 | 3,722 | -139.17034 | 30.746 | 298.15 | 0.641 | 13.467 | -4.015 |
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