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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
y.MeI.Q.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 80 | 41 | 3,318 | 1,387 | -123.31851 | 22.899 | 298.15 | 0.803 | 12.789 | -3.813 |
w.S.MeN.N | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 66 | 37 | 732 | 477 | -113.15777 | 18.399 | 298.15 | 0.847 | 8.384 | -2.5 |
Y.q.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,102 | 973 | -111.84387 | 13.138 | 298.15 | 1.048 | 8.921 | -2.66 |
I.MeF.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 39 | 4,876 | 1,184 | -115.91426 | 19.532 | 298.15 | 0.431 | 14.16 | -4.222 |
T.A.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 26 | 1,075 | 179 | -83.95266 | 25.996 | 298.15 | 0.435 | 11.862 | -3.537 |
Mei.MeF.Q.c | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 4 | 73 | 36 | 3,221 | 930 | -110.76292 | 23.964 | 298.15 | 0.746 | 12.558 | -3.744 |
Q.N.l.V | CC(C)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 | 2,174 | 927 | -102.30159 | 60.003 | 298.15 | 0.468 | 10.874 | -3.242 |
MeF.MeN.MeF.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 84 | 45 | 2,050 | 232 | -131.87761 | 27.463 | 298.15 | 0.401 | 12.969 | -3.867 |
w.t.A.MeQ | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 36 | 2,211 | 918 | -109.83211 | 34.374 | 298.15 | 0.675 | 10.927 | -3.258 |
A.Mes.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 59 | 27 | 2,029 | 277 | -87.03679 | 37.645 | 298.15 | 0.329 | 12.478 | -3.72 |
F.C.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 813 | 646 | -95.82905 | 10.293 | 298.15 | 0.997 | 9.233 | -2.753 |
F.Mei.W.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 83 | 43 | 2,875 | 1,553 | -126.98598 | 11.824 | 298.15 | 0.524 | 12.541 | -3.739 |
MeW.S.W.f | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 1,248 | 682 | -131.35263 | 10.887 | 298.15 | 0.948 | 11.139 | -3.321 |
l.S.A.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 26 | 1,279 | 182 | -83.87518 | 36.045 | 298.15 | 0.371 | 11.944 | -3.561 |
MeL.Mew.Q.Mef | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 89 | 45 | 11,119 | 3,472 | -133.31911 | 2.783 | 298.15 | 0.494 | 15.158 | -4.519 |
G.N.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 58 | 32 | 221 | 158 | -98.18623 | 53.938 | 298.15 | 0.663 | 4.825 | -1.439 |
Meq.G.L.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 3,312 | 1,424 | -101.18465 | 29.586 | 298.15 | 0.786 | 12.226 | -3.645 |
P.L.S.Mes | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 28 | 2,275 | 887 | -90.08748 | 19.426 | 298.15 | 0.738 | 11.355 | -3.386 |
Meq.Men.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 62 | 32 | 1,602 | 352 | -103.27595 | 14.763 | 298.15 | 0.746 | 11.394 | -3.397 |
y.MeG.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)CC1=O | 4 | 55 | 29 | 214 | 39 | -88.27107 | 44.643 | 298.15 | 0.393 | 8.662 | -2.583 |
V.A.Q.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 1,001 | 219 | -90.37332 | 79.373 | 298.15 | 0.274 | 9.221 | -2.749 |
P.Y.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 1,271 | 269 | -103.08286 | 20.876 | 298.15 | 0.893 | 11.844 | -3.531 |
Mel.G.Meq.MeA | CC(C)C[C@@H]1C(=O)NCC(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 62 | 29 | 3,177 | 171 | -92.63196 | 31.057 | 298.15 | 0.343 | 13.033 | -3.886 |
F.Mef.Mef.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 88 | 44 | 5,950 | 753 | -127.63262 | 40.588 | 298.15 | 0.744 | 14.242 | -4.246 |
A.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 48 | 24 | 568 | 148 | -77.61662 | 27.491 | 298.15 | 0.453 | 9.824 | -2.929 |
Y.Y.MeC.q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CS | 4 | 73 | 40 | 1,847 | 1,016 | -121.1487 | 12.795 | 298.15 | 0.96 | 11.162 | -3.328 |
MeQ.T.L.Men | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 70 | 34 | 2,219 | 585 | -109.52838 | 43.758 | 298.15 | 0.492 | 11.863 | -3.537 |
P.F.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 77 | 40 | 2,231 | 986 | -116.31895 | 30.316 | 298.15 | 0.97 | 11.248 | -3.354 |
Y.P.A.S | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 280 | 100 | -92.3261 | 47.623 | 298.15 | 0.367 | 6.263 | -1.867 |
T.V.P.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 51 | 25 | 586 | 83 | -79.69515 | 29.863 | 298.15 | 0.619 | 10.519 | -3.136 |
Q.I.Meq.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 77 | 39 | 1,639 | 810 | -121.26302 | 41.692 | 298.15 | 0.545 | 10.11 | -3.014 |
Q.Mey.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 65 | 34 | 2,255 | 765 | -104.25814 | 13.651 | 298.15 | 0.784 | 11.517 | -3.434 |
W.T.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 37 | 962 | 447 | -108.7265 | 25.927 | 298.15 | 0.664 | 10.414 | -3.105 |
W.G.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 54 | 29 | 404 | 180 | -86.60207 | 29.164 | 298.15 | 0.636 | 8.946 | -2.667 |
Y.Mew.N.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 3,360 | 1,806 | -133.28521 | 9.941 | 298.15 | 1.068 | 12.528 | -3.735 |
Mel.C.T.w | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 36 | 4,710 | 2,091 | -109.74655 | 7.059 | 298.15 | 0.577 | 14.842 | -4.425 |
c.MeA.N.Q | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N1C | 4 | 55 | 29 | 1,313 | 622 | -92.87645 | 55.177 | 298.15 | 0.992 | 8.87 | -2.645 |
L.T.I.L | 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 | 3,646 | 892 | -99.70934 | 28.49 | 298.15 | 0.634 | 14.206 | -4.235 |
Mey.MeW.A.MeY | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 85 | 46 | 3,221 | 461 | -134.03219 | 33.716 | 298.15 | 0.533 | 13.322 | -3.972 |
S.A.W.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 33 | 648 | 462 | -100.32758 | 20.127 | 298.15 | 1.023 | 8.797 | -2.623 |
Q.Q.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 795 | 365 | -108.79759 | 25.284 | 298.15 | 0.52 | 8.839 | -2.635 |
y.p.N.Mew | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 876 | 342 | -123.72686 | 22.457 | 298.15 | 0.816 | 9.261 | -2.761 |
Y.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,806 | 750 | -107.42831 | 33.363 | 298.15 | 0.941 | 10.577 | -3.153 |
Mey.N.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 35 | 2,568 | 861 | -110.23109 | 10.384 | 298.15 | 0.443 | 12.865 | -3.836 |
l.l.W.V | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 78 | 37 | 5,879 | 2,204 | -111.93982 | 6.543 | 298.15 | 0.819 | 15.04 | -4.484 |
F.V.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 30 | 1,509 | 262 | -91.52884 | 32.138 | 298.15 | 0.433 | 12.2 | -3.637 |
T.F.G.s | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 287 | 122 | -86.98909 | 49.622 | 298.15 | 0.571 | 6.867 | -2.047 |
W.N.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 3,249 | 2,149 | -109.01071 | 12.737 | 298.15 | 1.536 | 12.437 | -3.708 |
w.Mey.q.MeL | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 87 | 45 | 7,564 | 3,647 | -134.23204 | 5.782 | 298.15 | 0.719 | 14.206 | -4.236 |
I.Q.P.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 30 | 740 | 306 | -94.87869 | 33.167 | 298.15 | 0.6 | 8.571 | -2.555 |
T.Met.W.P | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 69 | 36 | 2,014 | 561 | -109.56089 | 32.448 | 298.15 | 0.79 | 11.103 | -3.31 |
F.Men.MeA.V | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 1,899 | 261 | -101.18667 | 71.515 | 298.15 | 0.204 | 11.749 | -3.503 |
F.F.Men.Meq | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 4 | 77 | 41 | 1,558 | 390 | -122.57388 | 23.52 | 298.15 | 0.602 | 12.009 | -3.581 |
A.MeF.y.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 78 | 43 | 2,362 | 783 | -123.6258 | 24.894 | 298.15 | 0.604 | 10.412 | -3.104 |
Q.Q.N.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 59 | 32 | 25 | 25 | -103.36258 | 78.065 | 298.15 | 0.33 | 1.596 | -0.476 |
Mel.W.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 76 | 37 | 6,981 | 4,017 | -112.0162 | 7.721 | 298.15 | 1.081 | 15.396 | -4.59 |
Y.A.G.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 52 | 28 | 733 | 198 | -87.00392 | 28.973 | 298.15 | 0.435 | 9.547 | -2.846 |
N.L.MeT.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 61 | 30 | 2,455 | 985 | -96.77856 | 48.29 | 298.15 | 0.64 | 11.006 | -3.281 |
T.W.q.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 876 | 404 | -122.66619 | 22.444 | 298.15 | 0.747 | 9.834 | -2.932 |
N.P.Mef.G | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1ccccc1 | 4 | 58 | 31 | 199 | 57 | -93.8521 | 49.589 | 298.15 | 0.502 | 6.635 | -1.978 |
F.G.L.Q | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 32 | 1,969 | 793 | -98.02104 | 10.211 | 298.15 | 0.824 | 13.035 | -3.886 |
MeV.MeV.W.A | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 4 | 72 | 35 | 2,088 | 239 | -105.60189 | 68.146 | 298.15 | 0.253 | 12.266 | -3.657 |
Y.MeW.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 2,477 | 966 | -119.13281 | 10.113 | 298.15 | 0.46 | 12.32 | -3.673 |
L.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](CC(C)C)NC1=O | 4 | 86 | 44 | 3,617 | 2,037 | -128.23751 | 10.492 | 298.15 | 0.737 | 14.224 | -4.241 |
Mef.Mef.W.MeG | CN1CC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 80 | 43 | 2,235 | 311 | -122.71962 | 28.669 | 298.15 | 0.57 | 12.936 | -3.857 |
T.L.y.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 2,551 | 1,023 | -112.50595 | 22.959 | 298.15 | 0.521 | 11.646 | -3.472 |
S.MeF.s.G | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 52 | 28 | 282 | 109 | -86.98263 | 69.902 | 298.15 | 0.486 | 5.901 | -1.759 |
Mew.G.F.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 74 | 41 | 1,710 | 832 | -116.37408 | 7.941 | 298.15 | 0.722 | 12.385 | -3.693 |
Y.W.V.Met | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 78 | 41 | 3,612 | 1,388 | -122.30254 | 12.5 | 298.15 | 0.788 | 13.494 | -4.023 |
F.Met.Met.C | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 65 | 33 | 3,076 | 739 | -102.90515 | 28.462 | 298.15 | 0.674 | 12.678 | -3.78 |
W.N.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 40 | 1,441 | 799 | -117.49002 | 27.907 | 298.15 | 0.872 | 10.837 | -3.231 |
N.F.N.l | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 67 | 35 | 1,391 | 676 | -107.68674 | 21.107 | 298.15 | 0.948 | 10.633 | -3.17 |
F.Mew.W.W | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 95 | 54 | 3,126 | 2,253 | -149.92017 | 9.492 | 298.15 | 1.173 | 12.168 | -3.628 |
Y.W.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 86 | 49 | 1,780 | 965 | -139.42492 | 19.965 | 298.15 | 1.294 | 11.098 | -3.309 |
T.A.W.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 630 | 278 | -97.90014 | 27.594 | 298.15 | 0.749 | 9.433 | -2.812 |
C.MeG.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 1,925 | 628 | -79.96412 | 17.591 | 298.15 | 0.662 | 11.619 | -3.464 |
A.Q.P.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 51 | 26 | 255 | 49 | -82.13276 | 89.222 | 298.15 | 0.225 | 5.347 | -1.594 |
MeS.A.W.T | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 1,878 | 806 | -101.06359 | 11.461 | 298.15 | 0.497 | 12.016 | -3.583 |
Q.T.L.MeC | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 4 | 64 | 31 | 2,000 | 780 | -99.9485 | 22.514 | 298.15 | 0.638 | 11.712 | -3.492 |
C.MeN.S.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(N)=O | 4 | 63 | 35 | 626 | 356 | -106.74463 | 20.144 | 298.15 | 0.775 | 7.962 | -2.374 |
V.S.Met.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 2,843 | 691 | -94.26461 | 20.463 | 298.15 | 0.601 | 13.008 | -3.878 |
I.Q.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 2,176 | 738 | -97.95901 | 24.692 | 298.15 | 0.371 | 11.668 | -3.479 |
L.T.Mei.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 71 | 31 | 4,201 | 762 | -99.70741 | 45.682 | 298.15 | 0.394 | 13.816 | -4.119 |
N.n.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 1,343 | 284 | -103.19733 | 47.864 | 298.15 | 0.348 | 10.581 | -3.155 |
S.Q.c.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 4 | 59 | 32 | 765 | 573 | -99.00204 | 31.744 | 298.15 | 1.084 | 7.283 | -2.172 |
Men.I.V.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 2,123 | 166 | -105.4662 | 48.219 | 298.15 | 0.419 | 13.1 | -3.906 |
Mel.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](CC(C)C)N(C)C1=O | 4 | 68 | 30 | 5,498 | 1,403 | -95.71945 | 10.996 | 298.15 | 0.519 | 14.473 | -4.315 |
L.V.F.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 35 | 3,370 | 842 | -107.52176 | 19.676 | 298.15 | 0.384 | 14.007 | -4.176 |
I.N.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 63 | 30 | 2,157 | 682 | -95.87975 | 42.025 | 298.15 | 0.627 | 10.938 | -3.261 |
S.W.Mew.P | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 1,567 | 1,092 | -121.78815 | 7.793 | 298.15 | 0.852 | 10.108 | -3.014 |
G.L.MeY.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 69 | 33 | 4,075 | 786 | -101.93883 | 9.683 | 298.15 | 0.68 | 15.035 | -4.483 |
Q.s.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 2,072 | 1,392 | -93.6114 | 7.047 | 298.15 | 0.83 | 11.61 | -3.462 |
MeT.F.n.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 68 | 36 | 1,508 | 506 | -111.75475 | 18.82 | 298.15 | 0.543 | 10.647 | -3.174 |
Q.I.N.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 77 | 40 | 2,580 | 1,537 | -121.75884 | 18.936 | 298.15 | 0.69 | 12.09 | -3.605 |
T.L.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 3,001 | 1,103 | -103.03877 | 32.442 | 298.15 | 0.366 | 12.191 | -3.635 |
c.W.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 4 | 70 | 35 | 3,235 | 907 | -105.68862 | 29.695 | 298.15 | 0.605 | 13.307 | -3.967 |
MeF.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 61 | 31 | 2,126 | 533 | -95.66883 | 8.198 | 298.15 | 0.252 | 11.657 | -3.475 |
V.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 35 | 1,583 | 720 | -106.50325 | 29.17 | 298.15 | 1.017 | 11.596 | -3.457 |
F.W.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 1,901 | 800 | -118.22725 | 14.444 | 298.15 | 0.732 | 12.984 | -3.871 |
P.MeS.A.s | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 49 | 25 | 546 | 95 | -80.58985 | 42.959 | 298.15 | 0.376 | 7.306 | -2.178 |
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