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.F.A.Q | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 31 | 620 | 349 | -95.7536 | 19.06 | 298.15 | 0.45 | 8.362 | -2.493 |
Y.S.A.F | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 707 | 301 | -101.89028 | 23.8 | 298.15 | 0.694 | 10.112 | -3.015 |
Q.I.Y.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 37 | 1,134 | 554 | -114.93211 | 25.816 | 298.15 | 0.715 | 10.33 | -3.08 |
W.Y.Q.N | NC(=O)CC[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 | 76 | 43 | 1,035 | 890 | -128.06072 | 9.615 | 298.15 | 0.962 | 9.256 | -2.76 |
I.Y.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 32 | 1,618 | 658 | -99.74557 | 7.92 | 298.15 | 0.735 | 12.26 | -3.655 |
S.Mew.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 2,706 | 1,537 | -112.9932 | 15.153 | 298.15 | 0.725 | 12.125 | -3.615 |
S.W.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 1,765 | 1,208 | -109.82783 | 18.714 | 298.15 | 0.8 | 10.376 | -3.094 |
C.MeL.Y.MeA | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 67 | 33 | 3,153 | 652 | -102.01706 | 46.665 | 298.15 | 0.537 | 12.96 | -3.864 |
T.Q.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 421 | 139 | -96.86866 | 59.987 | 298.15 | 0.482 | 6.995 | -2.086 |
F.Q.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 37 | 121 | 99 | -114.1852 | 51.288 | 298.15 | 0.522 | 4.451 | -1.327 |
A.n.N.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 48 | 26 | 470 | 141 | -83.29821 | 43.379 | 298.15 | 0.792 | 8.677 | -2.587 |
Mef.MeL.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 75 | 35 | 7,656 | 2,499 | -107.43624 | 8.741 | 298.15 | 0.743 | 15.459 | -4.609 |
V.L.F.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 33 | 2,233 | 276 | -101.03314 | 26.137 | 298.15 | 0.474 | 13.677 | -4.078 |
I.L.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 76 | 32 | 5,660 | 1,706 | -101.97803 | 30.737 | 298.15 | 0.609 | 14.739 | -4.394 |
Men.C.S.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 4 | 50 | 27 | 1,202 | 705 | -87.35237 | 12.343 | 298.15 | 0.83 | 9.123 | -2.72 |
MeF.L.Y.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 87 | 46 | 4,734 | 1,950 | -133.12334 | 5.183 | 298.15 | 0.714 | 14.409 | -4.296 |
L.Q.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 39 | 5,869 | 3,714 | -118.43272 | 27.667 | 298.15 | 0.847 | 12.815 | -3.821 |
I.L.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 78 | 37 | 3,786 | 1,100 | -111.94045 | 31.719 | 298.15 | 0.634 | 14.01 | -4.177 |
L.t.I.V | 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](C(C)C)NC1=O | 4 | 68 | 30 | 3,280 | 579 | -96.54518 | 24.489 | 298.15 | 0.539 | 13.802 | -4.115 |
Meq.Q.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 73 | 36 | 1,309 | 512 | -115.13241 | 31.828 | 298.15 | 0.485 | 10.445 | -3.114 |
F.Mec.Mes.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,883 | 305 | -98.83702 | 60.016 | 298.15 | 0.365 | 11.013 | -3.283 |
Q.G.P.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 58 | 31 | 42 | 32 | -93.84976 | 33.434 | 298.15 | 0.371 | 4.795 | -1.43 |
P.S.Men.G | CN1C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 49 | 26 | 285 | 126 | -83.01869 | 47.809 | 298.15 | 0.781 | 6.267 | -1.868 |
L.y.N.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 3,383 | 1,537 | -121.06954 | 4.913 | 298.15 | 0.82 | 14.673 | -4.375 |
G.Mel.Y.W | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 74 | 39 | 4,064 | 1,773 | -115.06633 | 24.248 | 298.15 | 0.82 | 13.032 | -3.886 |
MeW.C.C.Mev | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 68 | 35 | 2,727 | 686 | -105.75984 | 17.805 | 298.15 | 0.457 | 12.517 | -3.732 |
MeI.c.Y.S | CC[C@H](C)[C@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 65 | 33 | 3,277 | 1,957 | -102.90867 | 10.818 | 298.15 | 0.679 | 12.921 | -3.853 |
W.w.V.C | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 75 | 41 | 2,004 | 1,233 | -118.8181 | 17.315 | 298.15 | 1.192 | 11.61 | -3.462 |
Mef.F.Y.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 4 | 75 | 41 | 3,336 | 1,526 | -119.12484 | 7.497 | 298.15 | 0.73 | 13.672 | -4.076 |
N.s.V.C | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 52 | 27 | 912 | 483 | -87.27821 | 22.01 | 298.15 | 0.762 | 9.428 | -2.811 |
G.MeV.F.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)N1C | 4 | 65 | 31 | 1,899 | 31 | -94.69207 | 39.526 | 298.15 | 0.122 | 14.293 | -4.261 |
T.C.q.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 36 | 2,249 | 1,644 | -109.9143 | 6.35 | 298.15 | 1.018 | 11.071 | -3.301 |
I.V.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 947 | 300 | -102.29929 | 59.093 | 298.15 | 0.217 | 9.733 | -2.902 |
A.t.Y.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 65 | 35 | 1,421 | 391 | -105.06259 | 18.269 | 298.15 | 0.549 | 11.529 | -3.437 |
I.V.S.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 2,031 | 483 | -102.83864 | 30.4 | 298.15 | 0.505 | 12.269 | -3.658 |
L.A.l.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 65 | 30 | 3,693 | 934 | -95.80763 | 34.178 | 298.15 | 0.633 | 12.635 | -3.767 |
I.MeC.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 73 | 37 | 4,184 | 1,375 | -109.65954 | 15.332 | 298.15 | 0.73 | 13.638 | -4.066 |
S.P.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 226 | 97 | -86.19544 | 67.587 | 298.15 | 0.468 | 4.528 | -1.35 |
Q.Meq.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 76 | 38 | 1,534 | 550 | -117.19101 | 35.756 | 298.15 | 0.531 | 11.196 | -3.338 |
MeY.T.Mev.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 68 | 34 | 2,946 | 389 | -106.90138 | 28.862 | 298.15 | 0.318 | 13.107 | -3.908 |
W.L.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 36 | 2,931 | 1,649 | -109.66846 | 23.704 | 298.15 | 0.763 | 12.739 | -3.798 |
S.f.f.N | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 36 | 885 | 572 | -107.47255 | 20.827 | 298.15 | 0.959 | 9.083 | -2.708 |
T.y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 896 | 193 | -93.33845 | 44.205 | 298.15 | 0.467 | 10.868 | -3.24 |
I.I.C.n | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 30 | 3,095 | 1,033 | -95.88138 | 22.227 | 298.15 | 0.757 | 12.945 | -3.859 |
l.G.N.Men | CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 57 | 29 | 1,710 | 481 | -92.79025 | 15.941 | 298.15 | 0.563 | 11.763 | -3.507 |
y.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](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 3,256 | 796 | -114.5655 | 9.164 | 298.15 | 0.604 | 14.257 | -4.251 |
G.A.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 4 | 50 | 24 | 485 | 41 | -75.62842 | 41.572 | 298.15 | 0.522 | 9.965 | -2.971 |
F.T.L.Men | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 70 | 35 | 3,305 | 962 | -108.42199 | 29.746 | 298.15 | 0.788 | 12.374 | -3.689 |
i.S.w.a | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 1,650 | 750 | -100.16939 | 18.724 | 298.15 | 0.784 | 11.463 | -3.418 |
G.Q.P.C | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 136 | 134 | -82.20667 | 30.145 | 298.15 | 0.538 | 4.184 | -1.248 |
G.Mey.MeI.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 64 | 32 | 3,162 | 685 | -98.8429 | 17.499 | 298.15 | 0.432 | 12.464 | -3.716 |
L.Q.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 40 | 1,763 | 977 | -121.76401 | 11.658 | 298.15 | 0.945 | 11.799 | -3.518 |
w.S.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 66 | 37 | 629 | 485 | -109.61902 | 14.38 | 298.15 | 1.022 | 8.655 | -2.581 |
y.MeI.C.MeI | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 76 | 36 | 5,522 | 1,475 | -111.51247 | 8.341 | 298.15 | 0.723 | 14.778 | -4.406 |
P.W.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 38 | 653 | 648 | -114.42482 | 10.253 | 298.15 | 0.974 | 7.791 | -2.323 |
V.F.F.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 43 | 1,348 | 470 | -122.71605 | 28.434 | 298.15 | 0.786 | 11.749 | -3.503 |
MeA.l.N.S | CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 28 | 1,901 | 341 | -90.36435 | 36.972 | 298.15 | 0.615 | 11.096 | -3.308 |
I.C.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 1,826 | 327 | -83.05165 | 11.112 | 298.15 | 0.653 | 13.243 | -3.948 |
q.F.S.Y | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,367 | 868 | -114.72032 | 12.574 | 298.15 | 1.04 | 10.359 | -3.089 |
I.W.f.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 84 | 45 | 2,548 | 1,027 | -129.96026 | 10.237 | 298.15 | 0.717 | 13.241 | -3.948 |
w.Mef.Mef.S | CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 81 | 44 | 1,849 | 524 | -126.77 | 9.576 | 298.15 | 0.513 | 11.137 | -3.32 |
W.P.V.Y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 1,943 | 905 | -117.23064 | 40.281 | 298.15 | 0.812 | 9.865 | -2.941 |
V.V.G.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 30 | 702 | 125 | -92.44148 | 42.453 | 298.15 | 0.206 | 10.961 | -3.268 |
F.W.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 4,458 | 2,579 | -123.82116 | 13.132 | 298.15 | 1.035 | 12.741 | -3.799 |
f.G.T.Mey | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 65 | 35 | 1,569 | 527 | -105.05372 | 11.509 | 298.15 | 0.429 | 11.779 | -3.512 |
L.S.C.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 947 | 414 | -84.84457 | 12.704 | 298.15 | 0.642 | 10.615 | -3.165 |
q.A.C.F | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 31 | 1,411 | 601 | -94.93792 | 18.173 | 298.15 | 1.121 | 10.704 | -3.191 |
Meq.c.l.MeV | CC(C)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 69 | 32 | 2,169 | 489 | -102.21386 | 45.176 | 298.15 | 0.422 | 12.014 | -3.582 |
C.Mec.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 68 | 35 | 4,584 | 3,068 | -105.76016 | 7.719 | 298.15 | 1.03 | 13.782 | -4.109 |
S.Y.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 34 | 3,012 | 756 | -106.00147 | 14.281 | 298.15 | 0.298 | 13.209 | -3.938 |
p.V.L.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 2,490 | 598 | -88.38115 | 13.53 | 298.15 | 0.551 | 12.881 | -3.84 |
V.MeQ.A.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 57 | 28 | 2,878 | 686 | -89.5458 | 16.393 | 298.15 | 0.589 | 12.791 | -3.814 |
C.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 48 | 24 | 2,018 | 699 | -76.79505 | 3.897 | 298.15 | 0.85 | 12.855 | -3.833 |
T.Y.N.w | C[C@@H](O)[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 | 73 | 41 | 943 | 637 | -122.46683 | 23.533 | 298.15 | 0.764 | 8.631 | -2.573 |
P.Q.t.S | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 56 | 29 | 566 | 304 | -93.42607 | 14.92 | 298.15 | 0.68 | 8.242 | -2.457 |
P.C.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,658 | 626 | -86.10971 | 19.12 | 298.15 | 0.903 | 10.677 | -3.183 |
I.C.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 1,640 | 887 | -103.41223 | 17.641 | 298.15 | 1.059 | 11.36 | -3.387 |
C.A.G.Mey | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 4 | 52 | 28 | 598 | 125 | -86.18339 | 18.13 | 298.15 | 0.381 | 10.047 | -2.996 |
N.Y.A.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 32 | 926 | 394 | -99.83313 | 25.52 | 298.15 | 0.627 | 10.323 | -3.078 |
F.Y.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 42 | 2,096 | 619 | -122.21544 | 18.492 | 298.15 | 0.881 | 12.991 | -3.873 |
A.F.Q.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 29 | 339 | 148 | -88.52404 | 31.717 | 298.15 | 0.493 | 7.488 | -2.233 |
F.S.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,561 | 580 | -107.31319 | 17.549 | 298.15 | 0.658 | 11.885 | -3.543 |
Mec.P.Q.Mec | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 59 | 30 | 1,930 | 808 | -94.94764 | 17.173 | 298.15 | 0.81 | 10.345 | -3.084 |
L.MeC.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 5,011 | 1,514 | -92.63005 | 15.374 | 298.15 | 0.934 | 14.172 | -4.225 |
s.C.G.Mew | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 56 | 31 | 895 | 515 | -93.90946 | 7.276 | 298.15 | 0.646 | 9.557 | -2.849 |
N.T.Y.C | 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)NC1=O | 4 | 60 | 33 | 1,166 | 726 | -103.07911 | 27.784 | 298.15 | 1.071 | 9.695 | -2.891 |
MeS.Mew.n.N | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 38 | 1,667 | 722 | -116.32077 | 21.11 | 298.15 | 0.794 | 9.882 | -2.946 |
N.Men.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 746 | 258 | -112.66446 | 47.164 | 298.15 | 0.434 | 8.445 | -2.518 |
W.W.C.N | NC(=O)C[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 | 42 | 812 | 808 | -122.1428 | 13.034 | 298.15 | 1.275 | 8.32 | -2.481 |
L.C.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](CS)NC1=O | 4 | 76 | 38 | 6,155 | 1,094 | -112.82707 | 11.733 | 298.15 | 0.816 | 14.836 | -4.423 |
G.MeL.MeF.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O | 4 | 71 | 33 | 3,839 | 250 | -101.02501 | 25.514 | 298.15 | 0.524 | 14.241 | -4.246 |
F.Q.N.I | CC[C@H](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 | 1,344 | 644 | -110.85162 | 27.711 | 298.15 | 0.538 | 9.589 | -2.859 |
C.C.MeV.Mev | CC(C)[C@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 60 | 28 | 2,814 | 580 | -89.46159 | 26.374 | 298.15 | 0.65 | 12.704 | -3.788 |
MeV.Y.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 36 | 2,646 | 597 | -111.6013 | 38.108 | 298.15 | 0.219 | 12.795 | -3.815 |
MeV.L.S.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 2,156 | 267 | -83.86657 | 4.448 | 298.15 | 0.494 | 12.415 | -3.701 |
Y.V.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 70 | 35 | 2,825 | 940 | -108.43445 | 35.581 | 298.15 | 0.804 | 12.671 | -3.778 |
T.N.T.N | 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](CC(N)=O)NC1=O | 4 | 56 | 30 | 672 | 216 | -97.76324 | 45.041 | 298.15 | 0.779 | 8.559 | -2.552 |
A.S.N.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 481 | 257 | -90.52847 | 38.903 | 298.15 | 0.635 | 6.185 | -1.844 |
MeL.W.F.V | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 82 | 41 | 4,308 | 1,462 | -120.49387 | 38.501 | 298.15 | 0.62 | 13.119 | -3.911 |
V.G.A.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 54 | 28 | 710 | 172 | -86.10684 | 36.177 | 298.15 | 0.333 | 10.851 | -3.235 |
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