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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.S.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 2,268 | 1,336 | -105.25265 | 19.28 | 298.15 | 0.597 | 10.513 | -3.134 |
N.MeA.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,631 | 271 | -86.38039 | 32.686 | 298.15 | 0.247 | 11.308 | -3.372 |
A.V.Met.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 63 | 31 | 2,466 | 361 | -95.59449 | 25.292 | 298.15 | 0.421 | 13.142 | -3.918 |
C.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 53 | 25 | 1,479 | 208 | -79.88698 | 14.036 | 298.15 | 0.615 | 12.273 | -3.659 |
I.c.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 65 | 29 | 3,015 | 592 | -92.55672 | 23.611 | 298.15 | 0.66 | 12.916 | -3.851 |
A.Mey.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,231 | 375 | -107.32798 | 21.141 | 298.15 | 0.396 | 12.902 | -3.847 |
MeG.N.P.t | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 4 | 52 | 27 | 366 | 64 | -86.19941 | 48.964 | 298.15 | 0.624 | 7.876 | -2.348 |
P.I.MeV.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 62 | 28 | 2,546 | 135 | -88.29581 | 44.912 | 298.15 | 0.464 | 12.832 | -3.826 |
T.w.N.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 1,004 | 730 | -116.3294 | 11.607 | 298.15 | 0.831 | 9.246 | -2.757 |
I.G.Mes.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 4 | 60 | 30 | 2,018 | 524 | -92.41886 | 31.584 | 298.15 | 0.604 | 11.827 | -3.526 |
MeF.Q.MeV.S | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 70 | 35 | 1,587 | 191 | -108.42038 | 74.101 | 298.15 | 0.294 | 10.697 | -3.189 |
Mef.L.s.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 4 | 67 | 33 | 3,109 | 677 | -102.82673 | 23.103 | 298.15 | 0.587 | 13.396 | -3.994 |
N.A.Y.Q | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 1,028 | 565 | -105.4297 | 35.071 | 298.15 | 0.536 | 7.437 | -2.217 |
P.P.C.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 4 | 63 | 34 | 218 | 216 | -100.49926 | 30.234 | 298.15 | 0.995 | 5.713 | -1.703 |
Mei.A.S.n | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 57 | 28 | 852 | 85 | -90.36415 | 72.414 | 298.15 | 0.326 | 10.174 | -3.033 |
y.I.MeG.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)CN(C)C1=O | 4 | 69 | 33 | 4,178 | 1,175 | -101.93849 | 12.107 | 298.15 | 0.643 | 14.116 | -4.209 |
Y.T.L.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 2,099 | 725 | -102.91825 | 13.99 | 298.15 | 0.796 | 13.393 | -3.993 |
V.G.N.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 54 | 28 | 944 | 409 | -89.6299 | 29.47 | 298.15 | 0.595 | 8.787 | -2.62 |
MeV.Men.L.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 72 | 34 | 4,333 | 357 | -108.62777 | 48.881 | 298.15 | 0.538 | 14.085 | -4.199 |
Y.I.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 1,936 | 486 | -107.3279 | 28.21 | 298.15 | 0.703 | 12.635 | -3.767 |
W.G.G.Meq | CN1C(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 4 | 58 | 32 | 829 | 543 | -96.26128 | 27.577 | 298.15 | 1.183 | 8.705 | -2.595 |
I.MeQ.p.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 32 | 3,318 | 708 | -101.123 | 23.873 | 298.15 | 0.581 | 12.99 | -3.873 |
f.G.A.MeT | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 54 | 28 | 758 | 123 | -86.0913 | 46.556 | 298.15 | 0.097 | 9.653 | -2.878 |
C.C.F.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 56 | 30 | 418 | 254 | -90.67929 | 21.595 | 298.15 | 0.806 | 7.122 | -2.124 |
MeN.F.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 72 | 39 | 1,166 | 457 | -117.88851 | 23.111 | 298.15 | 0.472 | 10.539 | -3.142 |
F.G.W.W | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 75 | 43 | 817 | 642 | -120.9549 | 6.836 | 298.15 | 1.088 | 10.347 | -3.085 |
T.T.S.T | C[C@@H](O)[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 | 53 | 27 | 915 | 223 | -89.73565 | 43.628 | 298.15 | 0.587 | 9.121 | -2.719 |
W.G.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 34 | 420 | 222 | -98.32481 | 21.407 | 298.15 | 0.68 | 8.9 | -2.654 |
A.N.Y.T | 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)NC1=O | 4 | 59 | 32 | 957 | 377 | -99.83392 | 39.668 | 298.15 | 0.986 | 9.902 | -2.952 |
L.q.Met.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 76 | 37 | 2,217 | 525 | -114.75572 | 39.835 | 298.15 | 0.304 | 11.888 | -3.544 |
MeI.L.W.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 4 | 75 | 36 | 4,557 | 1,287 | -108.76934 | 22.165 | 298.15 | 0.61 | 14.422 | -4.3 |
Mes.MeI.Mes.c | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@H](CS)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 61 | 29 | 2,572 | 471 | -94.33945 | 29.213 | 298.15 | 0.565 | 12.966 | -3.866 |
Y.S.MeN.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 1,154 | 468 | -106.16267 | 48.141 | 298.15 | 0.608 | 9.538 | -2.844 |
Mef.T.Y.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 43 | 3,477 | 1,254 | -127.19073 | 13.89 | 298.15 | 0.945 | 13.777 | -4.108 |
A.W.Q.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 35 | 478 | 241 | -104.76455 | 51.361 | 298.15 | 0.616 | 5.57 | -1.661 |
W.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 34 | 793 | 343 | -104.23703 | 46.49 | 298.15 | 0.638 | 9.884 | -2.947 |
N.I.Y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 2,058 | 992 | -106.16174 | 12.282 | 298.15 | 0.862 | 11.628 | -3.467 |
s.y.n.f | NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 66 | 37 | 1,008 | 715 | -111.55014 | 31.532 | 298.15 | 1.324 | 8.912 | -2.657 |
G.P.MeY.P | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 59 | 31 | 202 | 51 | -93.59081 | 13.973 | 298.15 | 0.576 | 9.399 | -2.802 |
P.C.P.Mel | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 61 | 29 | 1,875 | 331 | -90.53644 | 17.947 | 298.15 | 0.727 | 11.986 | -3.574 |
G.P.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 46 | 24 | 110 | 40 | -77.42689 | 66.679 | 298.15 | 0.472 | 4.569 | -1.362 |
L.Y.N.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 3,819 | 1,741 | -116.98648 | 6.206 | 298.15 | 0.784 | 13.775 | -4.107 |
w.A.W.C | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,455 | 1,009 | -112.48251 | 4.342 | 298.15 | 1.068 | 11.996 | -3.577 |
n.i.F.Y | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 2,687 | 1,166 | -116.98734 | 23.209 | 298.15 | 0.974 | 12.475 | -3.719 |
MeV.Mes.MeT.W | CC(C)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 37 | 4,638 | 1,136 | -113.7247 | 23.524 | 298.15 | 0.705 | 13.18 | -3.93 |
MeV.W.W.A | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 4 | 77 | 41 | 2,400 | 795 | -118.73561 | 39.209 | 298.15 | 0.777 | 12.257 | -3.654 |
P.F.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 2,070 | 561 | -108.57561 | 31.693 | 298.15 | 0.865 | 11.725 | -3.496 |
V.A.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 30 | 2,519 | 458 | -95.80327 | 64.778 | 298.15 | 0.191 | 11.598 | -3.458 |
A.f.i.C | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 30 | 2,173 | 692 | -91.60575 | 15.175 | 298.15 | 0.597 | 12.918 | -3.852 |
C.G.L.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 53 | 25 | 1,297 | 174 | -79.88692 | 19.558 | 298.15 | 0.509 | 12.636 | -3.767 |
MeN.Y.Y.Y | 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 | 2,228 | 908 | -133.70118 | 8.19 | 298.15 | 0.974 | 12.805 | -3.818 |
Y.G.MeT.G | C[C@@H](O)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 52 | 28 | 568 | 181 | -86.99881 | 23.894 | 298.15 | 0.639 | 10.082 | -3.006 |
V.W.W.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 3,053 | 1,916 | -131.56414 | 31.513 | 298.15 | 0.704 | 11.042 | -3.292 |
Q.Mey.S.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 69 | 36 | 2,486 | 707 | -113.39809 | 34.955 | 298.15 | 0.643 | 10.933 | -3.26 |
T.q.MeA.c | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 55 | 28 | 2,339 | 762 | -90.45029 | 23.856 | 298.15 | 0.675 | 11.062 | -3.298 |
Mes.S.A.P | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 25 | 593 | 151 | -80.58839 | 45.131 | 298.15 | 0.686 | 8.244 | -2.458 |
Q.Meq.Men.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 68 | 35 | 760 | 252 | -110.95064 | 37.647 | 298.15 | 0.466 | 7.867 | -2.345 |
MeT.P.N.t | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 59 | 30 | 749 | 112 | -96.59611 | 48.642 | 298.15 | 0.532 | 9.605 | -2.864 |
Q.V.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 79 | 39 | 3,534 | 1,318 | -118.43363 | 28.927 | 298.15 | 0.507 | 12.542 | -3.739 |
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 | 1,736 | 286 | -85.12964 | 20.417 | 298.15 | 0.499 | 12.104 | -3.609 |
C.MeS.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 1,672 | 852 | -104.31105 | 21.071 | 298.15 | 0.907 | 10.261 | -3.059 |
MeT.Y.F.n | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 72 | 39 | 2,699 | 1,042 | -117.8841 | 8.338 | 298.15 | 0.731 | 12.756 | -3.803 |
s.C.A.s | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 4 | 43 | 23 | 661 | 361 | -75.34279 | 14.948 | 298.15 | 0.663 | 8.18 | -2.439 |
T.Mev.q.Mev | CC(C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 32 | 3,242 | 643 | -103.03304 | 31.483 | 298.15 | 0.334 | 12.674 | -3.779 |
N.w.P.MeN | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 69 | 38 | 705 | 421 | -114.4186 | 17.416 | 298.15 | 0.791 | 8.306 | -2.476 |
I.A.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 70 | 36 | 2,373 | 988 | -108.93345 | 32.081 | 298.15 | 0.839 | 11.382 | -3.393 |
L.MeG.Mel.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O | 4 | 72 | 34 | 4,992 | 603 | -105.10642 | 14.605 | 298.15 | 0.736 | 14.957 | -4.459 |
L.T.MeC.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 4,110 | 1,630 | -96.77859 | 13.636 | 298.15 | 0.665 | 13.358 | -3.983 |
I.MeF.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 77 | 35 | 3,870 | 546 | -107.3621 | 48.535 | 298.15 | 0.389 | 13.677 | -4.078 |
S.F.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 2,066 | 772 | -102.08327 | 16.134 | 298.15 | 0.635 | 11.496 | -3.428 |
V.G.S.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 55 | 29 | 898 | 334 | -90.16772 | 28.305 | 298.15 | 0.496 | 9.987 | -2.978 |
L.L.Mef.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 77 | 35 | 5,699 | 1,178 | -107.36378 | 28.847 | 298.15 | 0.547 | 14.667 | -4.373 |
N.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 47 | 24 | 739 | 189 | -76.79533 | 21.483 | 298.15 | 0.78 | 10.035 | -2.992 |
W.F.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 40 | 1,186 | 976 | -117.56678 | 15.973 | 298.15 | 0.878 | 7.965 | -2.375 |
V.C.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 54 | 26 | 1,253 | 285 | -83.13237 | 15.627 | 298.15 | 0.561 | 11.706 | -3.49 |
i.i.i.t | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 71 | 31 | 2,841 | 446 | -99.70715 | 37.753 | 298.15 | 0.444 | 13.456 | -4.012 |
Mel.F.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 85 | 42 | 6,506 | 3,180 | -123.65959 | 26.506 | 298.15 | 0.934 | 14.366 | -4.283 |
F.A.V.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,022 | 97 | -91.53268 | 42.819 | 298.15 | 0.24 | 12.136 | -3.618 |
A.T.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 726 | 39 | -83.87914 | 90.933 | 298.15 | 0.143 | 10.919 | -3.255 |
L.I.MeI.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 79 | 33 | 6,864 | 820 | -105.13747 | 35.771 | 298.15 | 0.38 | 15.343 | -4.575 |
I.A.MeS.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 2,591 | 340 | -90.20223 | 26.105 | 298.15 | 0.477 | 13.37 | -3.986 |
MeN.A.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 60 | 29 | 4,423 | 559 | -92.71127 | 17.504 | 298.15 | 0.603 | 13.837 | -4.126 |
L.P.F.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 30 | 790 | 206 | -90.51712 | 33.34 | 298.15 | 0.869 | 10.72 | -3.196 |
n.MeV.W.c | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 68 | 36 | 1,459 | 504 | -109.01379 | 66.273 | 298.15 | 0.599 | 9.293 | -2.771 |
MeQ.F.T.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 74 | 38 | 2,438 | 808 | -118.08154 | 56.404 | 298.15 | 0.644 | 10.114 | -3.016 |
L.C.N.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,590 | 788 | -90.44182 | 11.175 | 298.15 | 0.823 | 11.477 | -3.422 |
n.y.f.f | NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 42 | 2,024 | 1,145 | -122.37452 | 12.855 | 298.15 | 1.262 | 12.172 | -3.629 |
I.T.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,125 | 348 | -96.78424 | 46.226 | 298.15 | 0.305 | 9.026 | -2.691 |
MeN.MeN.P.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 4 | 65 | 34 | 931 | 248 | -107.78858 | 17.393 | 298.15 | 0.515 | 9.567 | -2.852 |
T.Q.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 474 | 69 | -106.37138 | 55.028 | 298.15 | 0.281 | 8.677 | -2.587 |
t.F.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 58 | 30 | 852 | 171 | -93.33205 | 53.654 | 298.15 | 0.34 | 10.147 | -3.025 |
T.Mew.S.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 66 | 36 | 1,924 | 1,067 | -110.72497 | 21.516 | 298.15 | 0.866 | 10.319 | -3.076 |
I.MeW.Y.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 90 | 47 | 5,255 | 1,306 | -136.29027 | 36.175 | 298.15 | 0.733 | 13.293 | -3.963 |
L.l.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 71 | 31 | 4,568 | 1,008 | -99.71063 | 23.701 | 298.15 | 0.606 | 14.772 | -4.404 |
Y.N.I.T | 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)NC1=O | 4 | 68 | 35 | 1,922 | 1,020 | -109.33234 | 31.359 | 298.15 | 0.66 | 10.823 | -3.227 |
W.A.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 1,477 | 605 | -111.90536 | 19.987 | 298.15 | 0.587 | 11.005 | -3.281 |
Mey.q.C.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 66 | 35 | 1,861 | 840 | -107.51156 | 8.296 | 298.15 | 0.93 | 11.622 | -3.465 |
Mec.MeQ.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 64 | 31 | 2,363 | 892 | -99.94466 | 31.887 | 298.15 | 0.552 | 11.892 | -3.546 |
I.Y.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 3,297 | 839 | -117.73981 | 17.213 | 298.15 | 0.873 | 13.537 | -4.036 |
F.T.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 1,815 | 622 | -105.2581 | 23.286 | 298.15 | 0.677 | 12.044 | -3.591 |
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