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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.V.MeS.Q | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 58 | 29 | 801 | 294 | -94.42997 | 56.327 | 298.15 | 0.453 | 8.971 | -2.675 |
S.P.Mef.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 573 | 90 | -91.41696 | 31.281 | 298.15 | 0.486 | 9.68 | -2.886 |
Q.L.C.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 28 | 2,973 | 1,249 | -89.54789 | 17.887 | 298.15 | 0.933 | 11.481 | -3.423 |
V.W.a.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,147 | 313 | -100.17611 | 37.792 | 298.15 | 0.444 | 11.191 | -3.337 |
Y.G.N.Mes | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 4 | 56 | 31 | 982 | 471 | -96.66034 | 35.062 | 298.15 | 0.826 | 8.669 | -2.585 |
G.s.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 498 | 181 | -78.4299 | 47.284 | 298.15 | 0.63 | 7.966 | -2.375 |
S.Mey.f.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 69 | 37 | 1,962 | 475 | -112.28576 | 22.123 | 298.15 | 0.618 | 11.207 | -3.341 |
F.I.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 36 | 2,106 | 592 | -107.31123 | 20.852 | 298.15 | 0.701 | 11.853 | -3.534 |
Y.MeF.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 42 | 3,025 | 880 | -123.11364 | 11.473 | 298.15 | 0.477 | 12.956 | -3.863 |
MeT.Mei.F.MeA | 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@@H](C)O)C(=O)N1C | 4 | 72 | 34 | 3,784 | 199 | -105.08716 | 44.42 | 298.15 | 0.307 | 14.708 | -4.385 |
V.MeW.Mew.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 84 | 44 | 3,476 | 1,108 | -127.22274 | 28.263 | 298.15 | 0.735 | 12.7 | -3.786 |
I.F.W.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 37 | 1,113 | 462 | -107.8252 | 21.265 | 298.15 | 0.796 | 11.247 | -3.353 |
P.G.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 31 | 1,283 | 430 | -94.59227 | 9.033 | 298.15 | 0.614 | 11.597 | -3.458 |
L.T.MeA.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 65 | 29 | 4,047 | 739 | -93.37203 | 18.663 | 298.15 | 0.468 | 13.583 | -4.05 |
A.W.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 77 | 41 | 1,441 | 615 | -118.73702 | 45.661 | 298.15 | 0.805 | 10.725 | -3.198 |
I.T.T.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 30 | 2,415 | 477 | -97.44016 | 31.648 | 298.15 | 0.465 | 13.416 | -4 |
P.G.W.Y | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 66 | 37 | 450 | 361 | -107.72566 | 10.899 | 298.15 | 1.067 | 9.358 | -2.79 |
A.n.MeA.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 57 | 29 | 1,489 | 220 | -92.79422 | 40.764 | 298.15 | 0.384 | 11.299 | -3.369 |
S.F.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 31 | 1,715 | 816 | -95.669 | 11.146 | 298.15 | 0.791 | 12.1 | -3.608 |
F.T.A.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 30 | 307 | 69 | -91.41915 | 59.856 | 298.15 | 0.482 | 8.377 | -2.498 |
Y.W.n.MeW | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 86 | 49 | 2,694 | 1,774 | -141.02761 | 8.885 | 298.15 | 1.116 | 12.109 | -3.61 |
C.MeI.MeN.q | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 67 | 33 | 1,641 | 334 | -105.54372 | 44.522 | 298.15 | 0.623 | 10.383 | -3.096 |
F.P.f.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 65 | 35 | 464 | 214 | -103.13558 | 15.437 | 298.15 | 0.729 | 8.908 | -2.656 |
Y.f.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 43 | 2,505 | 790 | -126.29551 | 13.549 | 298.15 | 0.897 | 13.113 | -3.91 |
V.T.MeI.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 66 | 31 | 2,625 | 453 | -99.86647 | 52.491 | 298.15 | 0.417 | 12.676 | -3.779 |
n.Mev.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 76 | 37 | 4,763 | 1,053 | -114.7649 | 8.328 | 298.15 | 0.674 | 14.073 | -4.196 |
T.Meq.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 37 | 3,964 | 1,695 | -115.66875 | 31.003 | 298.15 | 0.445 | 11.98 | -3.572 |
C.S.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N1 | 4 | 49 | 27 | 280 | 188 | -83.00112 | 19.259 | 298.15 | 0.727 | 7.086 | -2.113 |
Q.MeF.Mec.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 36 | 4,287 | 1,154 | -110.76962 | 9.591 | 298.15 | 0.736 | 14.345 | -4.277 |
A.P.P.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 25 | 154 | 67 | -78.68264 | 34.831 | 298.15 | 0.565 | 6.172 | -1.84 |
F.V.MeY.Mew | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 87 | 46 | 4,500 | 1,193 | -133.12332 | 7.805 | 298.15 | 0.598 | 14.916 | -4.447 |
MeW.S.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 72 | 40 | 2,088 | 1,152 | -116.46199 | 9.809 | 298.15 | 0.775 | 11.576 | -3.451 |
L.MeL.N.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 77 | 34 | 8,819 | 1,267 | -108.47003 | 39.193 | 298.15 | 0.78 | 14.373 | -4.285 |
T.A.L.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 31 | 1,389 | 263 | -95.59741 | 23.831 | 298.15 | 0.442 | 12.209 | -3.64 |
C.N.T.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 63 | 34 | 2,351 | 987 | -106.2428 | 13.477 | 298.15 | 0.8 | 12.042 | -3.59 |
Mei.S.MeN.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 30 | 2,464 | 582 | -96.77495 | 31.692 | 298.15 | 0.482 | 11.117 | -3.315 |
C.N.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 30 | 322 | 318 | -95.03636 | 18.717 | 298.15 | 1.029 | 6.779 | -2.021 |
Mel.Mef.Mel.F | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 87 | 41 | 8,372 | 1,208 | -122.24506 | 35.618 | 298.15 | 0.682 | 15.326 | -4.569 |
Q.Y.V.q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 996 | 516 | -114.93741 | 26.512 | 298.15 | 0.41 | 9.749 | -2.907 |
S.C.MeF.i | 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 | 2,997 | 959 | -98.83469 | 14.603 | 298.15 | 0.606 | 13.075 | -3.898 |
MeY.MeS.q.G | CN1C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 62 | 33 | 2,366 | 863 | -102.99181 | 23.441 | 298.15 | 0.926 | 11.361 | -3.387 |
W.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 57 | 30 | 556 | 155 | -89.77323 | 38.714 | 298.15 | 0.531 | 10.135 | -3.022 |
MeW.C.C.G | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 56 | 31 | 1,069 | 560 | -93.091 | 11.869 | 298.15 | 0.96 | 9.635 | -2.873 |
W.MeG.Mew.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 41 | 2,542 | 644 | -118.7343 | 32.47 | 298.15 | 0.603 | 12.848 | -3.831 |
I.V.p.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 34 | 2,632 | 860 | -104.10054 | 18.677 | 298.15 | 0.43 | 12.373 | -3.689 |
MeQ.C.MeQ.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 67 | 33 | 1,651 | 474 | -105.54359 | 59.766 | 298.15 | 0.395 | 9.911 | -2.955 |
y.T.I.q | 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](CCC(N)=O)NC1=O | 4 | 71 | 36 | 3,614 | 1,682 | -112.50167 | 26.701 | 298.15 | 0.722 | 12.046 | -3.592 |
S.l.Met.T | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 61 | 29 | 1,888 | 348 | -95.17024 | 50.184 | 298.15 | 0.452 | 11.661 | -3.477 |
y.Mec.p.P | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H]1CS | 4 | 63 | 33 | 857 | 285 | -100.00239 | 9.489 | 298.15 | 0.83 | 11.02 | -3.285 |
S.P.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,752 | 588 | -97.75062 | 18.367 | 298.15 | 0.789 | 11.638 | -3.47 |
L.MeA.N.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 60 | 29 | 1,770 | 215 | -93.5312 | 58.642 | 298.15 | 0.498 | 11.875 | -3.54 |
Meq.T.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 70 | 33 | 2,759 | 631 | -107.10351 | 43.442 | 298.15 | 0.488 | 12.334 | -3.678 |
N.V.F.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 773 | 169 | -100.18397 | 27.787 | 298.15 | 0.413 | 9.557 | -2.849 |
t.T.A.F | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 1,347 | 294 | -93.3297 | 44.113 | 298.15 | 0.536 | 11.067 | -3.3 |
W.f.a.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 38 | 2,113 | 740 | -110.99472 | 20.457 | 298.15 | 0.61 | 12.753 | -3.802 |
Mey.q.N.MeW | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 82 | 45 | 2,008 | 1,058 | -134.38909 | 27.049 | 298.15 | 0.696 | 10.672 | -3.182 |
l.Mel.Y.G | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N1C | 4 | 69 | 33 | 4,070 | 998 | -101.93534 | 16.265 | 298.15 | 0.637 | 14.392 | -4.291 |
i.c.MeA.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CS)NC1=O | 4 | 57 | 27 | 1,613 | 300 | -87.11809 | 26.994 | 298.15 | 0.436 | 12.559 | -3.744 |
Y.L.MeS.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 4 | 68 | 34 | 3,448 | 1,322 | -106.8998 | 12.487 | 298.15 | 0.468 | 12.816 | -3.821 |
c.L.Q.Y | CC(C)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 | 3,606 | 2,354 | -108.51432 | 6.149 | 298.15 | 1.269 | 13.923 | -4.151 |
S.S.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 1,287 | 764 | -104.22804 | 18.264 | 298.15 | 0.924 | 10.839 | -3.232 |
P.V.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 1,137 | 331 | -97.96538 | 42.509 | 298.15 | 0.285 | 10.343 | -3.084 |
F.F.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 35 | 1,079 | 414 | -103.40882 | 11.611 | 298.15 | 0.641 | 11.36 | -3.387 |
Q.Q.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 55 | 29 | 1,001 | 630 | -92.8785 | 12.822 | 298.15 | 0.894 | 9.261 | -2.761 |
W.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 1,402 | 782 | -104.23053 | 26.402 | 298.15 | 1.113 | 10.505 | -3.132 |
MeF.Q.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 40 | 2,486 | 1,163 | -117.48561 | 18.618 | 298.15 | 0.917 | 11.919 | -3.554 |
q.Q.N.N | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 34 | 417 | 416 | -108.95782 | 14.839 | 298.15 | 0.663 | 6.014 | -1.793 |
G.T.Q.l | 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 | 1,770 | 450 | -90.37009 | 25.323 | 298.15 | 0.711 | 11.252 | -3.355 |
C.W.MeI.Met | CC[C@H](C)[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 37 | 4,545 | 1,649 | -112.91163 | 17.867 | 298.15 | 0.787 | 14.082 | -4.198 |
N.Mei.V.Mef | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 75 | 36 | 3,489 | 216 | -110.69319 | 59.213 | 298.15 | 0.208 | 13.438 | -4.007 |
V.Mec.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 3,800 | 847 | -92.55513 | 33.604 | 298.15 | 0.512 | 13.354 | -3.981 |
C.W.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 620 | 465 | -106.74455 | 47.182 | 298.15 | 0.997 | 7.015 | -2.092 |
S.A.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 1,094 | 297 | -80.78056 | 15.772 | 298.15 | 0.532 | 11.302 | -3.37 |
S.MeT.W.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 72 | 39 | 2,705 | 1,343 | -115.95225 | 14.511 | 298.15 | 0.939 | 12.36 | -3.685 |
P.l.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 59 | 27 | 1,828 | 213 | -85.13205 | 32.919 | 298.15 | 0.917 | 12.283 | -3.662 |
L.Q.G.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 202 | 51 | -88.46215 | 23.103 | 298.15 | 0.469 | 8.847 | -2.638 |
S.V.p.T | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 55 | 27 | 790 | 224 | -86.9314 | 43.6 | 298.15 | 0.547 | 8.985 | -2.679 |
N.W.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 78 | 42 | 2,346 | 1,381 | -124.73392 | 32.58 | 298.15 | 0.947 | 10.783 | -3.215 |
P.A.W.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 329 | 100 | -91.9306 | 41.744 | 298.15 | 0.72 | 8.515 | -2.539 |
N.I.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 32 | 1,931 | 890 | -102.29557 | 18.287 | 298.15 | 0.41 | 11.809 | -3.521 |
N.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](CC(N)=O)NC1=O | 4 | 67 | 34 | 1,760 | 635 | -105.25673 | 23.522 | 298.15 | 0.51 | 11.857 | -3.535 |
F.S.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,516 | 558 | -107.3128 | 14.282 | 298.15 | 0.631 | 12.118 | -3.613 |
Met.C.P.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 62 | 32 | 1,659 | 450 | -97.82845 | 10.574 | 298.15 | 0.547 | 12.039 | -3.589 |
s.L.T.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 27 | 1,085 | 349 | -88.83368 | 31.889 | 298.15 | 0.561 | 10.29 | -3.068 |
V.S.P.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 381 | 98 | -76.52677 | 37.45 | 298.15 | 0.675 | 8.577 | -2.557 |
Men.Y.G.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 4 | 62 | 34 | 1,426 | 700 | -105.42763 | 17.409 | 298.15 | 0.842 | 9.492 | -2.83 |
N.P.MeL.Mew | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 77 | 39 | 3,829 | 987 | -117.42199 | 16.779 | 298.15 | 0.624 | 13.884 | -4.14 |
G.Y.Men.W | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CC(N)=O | 4 | 69 | 39 | 2,180 | 1,319 | -115.22656 | 2.86 | 298.15 | 0.626 | 12.718 | -3.792 |
Y.T.S.q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 34 | 1,272 | 737 | -107.06589 | 17.033 | 298.15 | 0.878 | 10.018 | -2.987 |
Mew.F.P.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 47 | 1,572 | 895 | -132.61314 | 9.681 | 298.15 | 0.96 | 11.412 | -3.402 |
C.C.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 31 | 2,592 | 707 | -94.85076 | 6.893 | 298.15 | 0.5 | 13.738 | -4.096 |
MeQ.Mel.MeG.P | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 66 | 31 | 3,275 | 294 | -97.95917 | 31.933 | 298.15 | 0.429 | 13.201 | -3.936 |
Men.G.L.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 32 | 2,440 | 801 | -98.01664 | 19.521 | 298.15 | 0.801 | 13.206 | -3.937 |
C.MeS.MeF.MeF | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CO | 4 | 71 | 37 | 2,079 | 320 | -110.55296 | 59.762 | 298.15 | 0.477 | 10.428 | -3.109 |
Mes.Mef.P.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1CO | 4 | 62 | 32 | 2,249 | 675 | -98.63814 | 26.705 | 298.15 | 0.981 | 11.653 | -3.474 |
G.G.S.MeL | CC(C)C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 47 | 23 | 917 | 91 | -74.36392 | 26.208 | 298.15 | 0.502 | 10.481 | -3.125 |
L.i.C.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 29 | 2,557 | 603 | -92.55726 | 20.179 | 298.15 | 0.681 | 13.593 | -4.053 |
MeQ.MeS.N.MeS | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CO | 4 | 62 | 32 | 550 | 56 | -104.09282 | 85.647 | 298.15 | 0.182 | 7.466 | -2.226 |
N.T.G.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 56 | 31 | 577 | 215 | -96.66527 | 27.725 | 298.15 | 0.577 | 8.043 | -2.398 |
C.I.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,385 | 1,160 | -114.23675 | 8.923 | 298.15 | 0.937 | 13.182 | -3.93 |
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