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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.Mev.T.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 38 | 3,128 | 731 | -122.95036 | 37.91 | 298.15 | 0.268 | 14.019 | -4.18 |
G.Y.Y.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 3,939 | 2,830 | -146.87119 | 5.366 | 298.15 | 0.811 | 13.767 | -4.105 |
MeA.W.C.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 40 | 1,889 | 854 | -123.49157 | 40.323 | 298.15 | 0.474 | 10.716 | -3.195 |
q.I.W.Y.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](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 108 | 58 | 3,034 | 1,493 | -169.70702 | 0.766 | 298.15 | 1.018 | 13.091 | -3.903 |
T.P.P.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 760 | 289 | -118.07776 | 7.998 | 298.15 | 0.683 | 10.866 | -3.24 |
T.N.A.C.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 60 | 32 | 711 | 388 | -104.18544 | 59.344 | 298.15 | 0.75 | 7.917 | -2.36 |
Mec.W.Mec.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 92 | 49 | 3,648 | 2,433 | -144.40394 | 14.465 | 298.15 | 0.936 | 12.823 | -3.823 |
A.T.Y.p.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 37 | 2,074 | 639 | -114.67264 | 31.494 | 298.15 | 0.702 | 12.416 | -3.702 |
a.Y.W.C.Mew | C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 52 | 1,286 | 722 | -150.62194 | 14.468 | 298.15 | 0.868 | 11.113 | -3.313 |
A.C.p.Y.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 70 | 38 | 1,413 | 899 | -117.18299 | 22.482 | 298.15 | 0.744 | 9.017 | -2.688 |
G.Met.S.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 5 | 74 | 36 | 2,565 | 758 | -116.77095 | 38.897 | 298.15 | 0.458 | 12.088 | -3.604 |
Y.N.Y.Q.MeC | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CS | 5 | 87 | 48 | 1,136 | 772 | -146.82037 | 22.779 | 298.15 | 0.72 | 9.485 | -2.828 |
y.P.L.F.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 46 | 6,489 | 2,636 | -138.16001 | 0.605 | 298.15 | 0.796 | 14.996 | -4.471 |
a.T.a.L.MeW | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 80 | 40 | 2,594 | 475 | -122.51874 | 68.255 | 298.15 | 0.301 | 12.186 | -3.633 |
Y.I.f.P.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 85 | 44 | 3,320 | 1,910 | -131.90725 | 3.94 | 298.15 | 0.787 | 13.636 | -4.066 |
C.N.I.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 44 | 2,935 | 1,591 | -134.51829 | 22.611 | 298.15 | 0.61 | 12.165 | -3.627 |
Mes.Q.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 71 | 35 | 1,910 | 827 | -113.60609 | 35.57 | 298.15 | 0.485 | 11.488 | -3.425 |
P.MeV.V.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 37 | 3,513 | 349 | -117.04978 | 68.983 | 298.15 | 0.333 | 12.887 | -3.842 |
T.Mey.Mel.P.T | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 43 | 3,201 | 1,459 | -134.56804 | 17.87 | 298.15 | 0.673 | 12.558 | -3.744 |
Mew.Mew.Q.W.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 119 | 67 | 3,211 | 1,571 | -189.66434 | 10.822 | 298.15 | 1.05 | 12.055 | -3.594 |
F.G.W.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 43 | 884 | 755 | -127.23897 | 9.749 | 298.15 | 1.059 | 9.554 | -2.848 |
S.Q.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](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 36 | 1,861 | 745 | -115.95391 | 57.759 | 298.15 | 0.434 | 10.838 | -3.231 |
V.G.C.F.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 75 | 40 | 2,349 | 1,522 | -120.24365 | 20.416 | 298.15 | 1.015 | 11.797 | -3.517 |
f.L.c.f.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 5 | 84 | 43 | 2,642 | 1,631 | -129.73824 | 32.344 | 298.15 | 0.613 | 11.62 | -3.465 |
MeA.A.W.Mes.W | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 46 | 1,035 | 355 | -135.64607 | 66.954 | 298.15 | 0.337 | 9.69 | -2.889 |
C.W.F.W.Men | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1CC(N)=O | 5 | 96 | 54 | 1,409 | 1,002 | -156.20659 | 16.787 | 298.15 | 0.592 | 9.089 | -2.71 |
G.S.P.P.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N1 | 5 | 70 | 38 | 573 | 566 | -114.15616 | 16.234 | 298.15 | 1.084 | 7.245 | -2.16 |
A.F.Y.A.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 2,419 | 1,301 | -117.0787 | 8.428 | 298.15 | 1.007 | 12.416 | -3.702 |
Mev.V.s.N.Y | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 81 | 41 | 3,540 | 1,090 | -128.50878 | 26.285 | 298.15 | 0.578 | 13.175 | -3.928 |
G.V.t.C.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 59 | 30 | 1,966 | 1,034 | -97.6881 | 30.458 | 298.15 | 1.009 | 11.124 | -3.317 |
i.MeN.MeG.A.n | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 70 | 35 | 2,567 | 533 | -111.9687 | 36.471 | 298.15 | 0.418 | 12.287 | -3.663 |
T.F.P.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 44 | 1,456 | 420 | -132.72544 | 31.351 | 298.15 | 0.398 | 11.588 | -3.455 |
G.a.i.Q.W | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 40 | 812 | 209 | -121.77794 | 40.341 | 298.15 | 0.458 | 9.885 | -2.947 |
MeN.C.V.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 3,665 | 1,128 | -126.77884 | 26.535 | 298.15 | 0.459 | 12.521 | -3.733 |
P.G.L.S.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 31 | 411 | 120 | -99.75901 | 25.181 | 298.15 | 0.647 | 9.273 | -2.765 |
w.S.N.w.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 1,637 | 1,047 | -148.47239 | 13.358 | 298.15 | 0.609 | 10.404 | -3.102 |
W.c.S.MeA.f | C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 79 | 43 | 1,005 | 481 | -127.97639 | 70.864 | 298.15 | 0.325 | 6.347 | -1.892 |
P.A.S.N.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 60 | 32 | 845 | 503 | -102.27447 | 17.835 | 298.15 | 1.103 | 9.306 | -2.775 |
G.G.l.V.Men | CC(C)C[C@H]1NC(=O)CNC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 66 | 32 | 1,644 | 305 | -102.30909 | 46.225 | 298.15 | 0.422 | 11.297 | -3.368 |
W.N.MeA.W.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 92 | 50 | 737 | 269 | -148.4742 | 93.948 | 298.15 | 0.1 | 8.841 | -2.636 |
Mev.MeL.W.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 94 | 44 | 7,850 | 2,170 | -134.27689 | 16.818 | 298.15 | 0.976 | 15.275 | -4.554 |
S.V.Q.F.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 37 | 580 | 182 | -114.92934 | 77.786 | 298.15 | 0.472 | 7.822 | -2.332 |
N.w.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 46 | 830 | 298 | -139.93471 | 34.355 | 298.15 | 0.628 | 8.589 | -2.561 |
Meq.T.A.Y.Mew | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 2,233 | 874 | -147.97367 | 30.458 | 298.15 | 0.427 | 11.713 | -3.492 |
MeV.G.MeT.Q.A | CC(C)[C@H]1C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 70 | 34 | 2,612 | 439 | -109.53941 | 16.215 | 298.15 | 0.266 | 13.863 | -4.133 |
S.MeQ.MeN.A.MeS | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 5 | 72 | 37 | 1,673 | 234 | -120.0959 | 84.514 | 298.15 | 0.318 | 9.499 | -2.832 |
Met.V.Y.A.Q | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 2,380 | 759 | -128.51254 | 32.934 | 298.15 | 0.35 | 10.436 | -3.112 |
W.L.w.S.w | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 56 | 1,881 | 1,384 | -161.44144 | 19.452 | 298.15 | 0.931 | 10.734 | -3.2 |
Men.I.Men.Men.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 84 | 43 | 2,214 | 379 | -137.62897 | 46.391 | 298.15 | 0.351 | 12.173 | -3.629 |
C.Men.c.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 68 | 34 | 2,537 | 1,050 | -108.80334 | 33.334 | 298.15 | 0.676 | 11.387 | -3.395 |
I.P.Y.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 94 | 47 | 4,577 | 1,740 | -142.23392 | 9.911 | 298.15 | 0.792 | 14.18 | -4.228 |
G.A.L.G.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 67 | 35 | 1,822 | 1,043 | -105.77328 | 24.869 | 298.15 | 1.015 | 12.115 | -3.612 |
C.W.I.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 44 | 1,924 | 690 | -134.5223 | 45.978 | 298.15 | 0.454 | 11.795 | -3.517 |
S.F.F.Y.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 83 | 46 | 897 | 468 | -136.85078 | 27.582 | 298.15 | 0.772 | 9.007 | -2.685 |
A.A.s.T.MeT | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 5 | 62 | 31 | 2,234 | 415 | -101.67856 | 18.903 | 298.15 | 0.343 | 12.23 | -3.646 |
S.P.F.W.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 86 | 46 | 1,412 | 541 | -137.28738 | 10.824 | 298.15 | 0.558 | 12.028 | -3.586 |
n.V.W.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 77 | 40 | 1,582 | 809 | -121.7756 | 56.228 | 298.15 | 0.32 | 10.099 | -3.011 |
MeL.P.C.MeC.W | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 85 | 43 | 5,183 | 2,656 | -130.25565 | 7.776 | 298.15 | 0.683 | 14.307 | -4.265 |
P.L.MeV.A.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 79 | 37 | 2,986 | 538 | -117.13559 | 48.514 | 298.15 | 0.539 | 12.525 | -3.734 |
N.S.N.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 37 | 178 | 178 | -120.26554 | 21.572 | 298.15 | 0.719 | 5.458 | -1.627 |
p.MeY.W.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 86 | 46 | 2,634 | 1,040 | -135.39846 | 12.92 | 298.15 | 0.773 | 12.032 | -3.587 |
y.N.Q.MeL.F | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 94 | 49 | 1,348 | 353 | -148.99916 | 24.003 | 298.15 | 0.235 | 12.692 | -3.784 |
I.F.l.l.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 41 | 7,458 | 3,999 | -127.43102 | 19.501 | 298.15 | 0.628 | 14.199 | -4.233 |
T.L.Y.MeA.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 2,312 | 952 | -128.5109 | 30.242 | 298.15 | 0.666 | 12.37 | -3.688 |
T.Mev.S.T.Y | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 79 | 40 | 1,651 | 573 | -126.97952 | 53.424 | 298.15 | 0.322 | 11 | -3.28 |
T.G.N.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 76 | 36 | 2,842 | 699 | -115.87308 | 30.123 | 298.15 | 0.289 | 12.347 | -3.681 |
S.Q.V.Mev.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 80 | 39 | 775 | 97 | -125.5437 | 86.004 | 298.15 | 0.193 | 10.536 | -3.141 |
Mes.G.MeS.Q.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H]1CO | 5 | 63 | 33 | 945 | 434 | -107.34846 | 35.58 | 298.15 | 0.951 | 9.605 | -2.864 |
f.G.S.MeI.Mel | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 5 | 82 | 39 | 4,806 | 1,442 | -121.09267 | 10.061 | 298.15 | 0.731 | 15.075 | -4.495 |
I.T.I.N.n | 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](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 39 | 2,727 | 641 | -125.5398 | 43.185 | 298.15 | 0.482 | 12.045 | -3.591 |
L.C.F.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 39 | 3,204 | 2,062 | -120.35846 | 41.615 | 298.15 | 0.565 | 12.424 | -3.704 |
Mew.Q.G.F.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 85 | 46 | 2,904 | 1,558 | -137.55951 | 8.588 | 298.15 | 0.869 | 12.359 | -3.685 |
W.G.V.W.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 45 | 1,343 | 958 | -131.65472 | 21.195 | 298.15 | 0.667 | 9.448 | -2.817 |
F.A.W.W.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 89 | 50 | 1,914 | 1,325 | -143.37692 | 19.769 | 298.15 | 0.65 | 9.499 | -2.832 |
I.L.F.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 42 | 8,616 | 2,673 | -129.69984 | 14.588 | 298.15 | 0.511 | 14.669 | -4.373 |
N.I.N.MeI.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 44 | 2,756 | 918 | -136.35731 | 17.623 | 298.15 | 0.468 | 12.293 | -3.665 |
C.Mei.Y.G.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 71 | 36 | 2,624 | 982 | -111.69101 | 26.791 | 298.15 | 0.379 | 11.838 | -3.53 |
T.C.A.C.T | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 60 | 31 | 1,305 | 369 | -100.94141 | 16.599 | 298.15 | 0.511 | 10.658 | -3.178 |
F.W.F.I.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 102 | 52 | 4,022 | 1,653 | -151.3874 | 50.174 | 298.15 | 0.4 | 12.953 | -3.862 |
Meq.Mes.MeW.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 86 | 45 | 2,677 | 1,208 | -140.29686 | 35.799 | 298.15 | 0.553 | 11.812 | -3.522 |
V.Q.N.V.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 37 | 1,057 | 297 | -119.20539 | 43.893 | 298.15 | 0.295 | 11.352 | -3.385 |
A.A.l.P.l | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 72 | 33 | 4,636 | 1,393 | -104.30885 | 19.344 | 298.15 | 0.866 | 14.049 | -4.189 |
p.A.L.Y.W | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 46 | 3,571 | 2,202 | -136.40524 | 20.579 | 298.15 | 0.865 | 12.419 | -3.703 |
N.Q.N.C.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 37 | 210 | 210 | -118.62954 | 27.59 | 298.15 | 1.015 | 5.959 | -1.777 |
L.I.L.S.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 45 | 6,577 | 1,457 | -138.34361 | 33.366 | 298.15 | 0.544 | 13.999 | -4.174 |
Y.P.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 43 | 2,862 | 1,322 | -131.92422 | 7.37 | 298.15 | 0.645 | 12.434 | -3.707 |
MeQ.Met.Met.F.Y | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 95 | 49 | 3,628 | 1,011 | -150.63119 | 40.724 | 298.15 | 0.459 | 11.949 | -3.562 |
W.l.p.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 46 | 3,518 | 1,872 | -139.76649 | 34.465 | 298.15 | 0.429 | 12.284 | -3.662 |
P.i.C.I.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 33 | 4,453 | 2,508 | -104.38092 | 23.281 | 298.15 | 0.994 | 12.832 | -3.826 |
C.p.p.F.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]12 | 5 | 73 | 38 | 394 | 240 | -114.08665 | 10.228 | 298.15 | 0.962 | 9.133 | -2.723 |
G.L.Mew.F.P | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 87 | 45 | 3,164 | 1,347 | -132.32147 | 18.621 | 298.15 | 0.843 | 13.276 | -3.958 |
W.S.P.y.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 46 | 2,114 | 1,592 | -137.29547 | 8.028 | 298.15 | 0.675 | 12.034 | -3.588 |
Mey.C.G.q.Mey | CN1C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 83 | 45 | 2,490 | 883 | -137.15273 | 5.579 | 298.15 | 0.567 | 13.377 | -3.988 |
Meq.V.F.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 99 | 49 | 7,067 | 2,403 | -148.82463 | 19.772 | 298.15 | 0.865 | 14.639 | -4.365 |
C.q.i.L.N | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 39 | 2,633 | 1,519 | -124.71975 | 58.098 | 298.15 | 0.468 | 11.108 | -3.312 |
P.MeI.MeW.MeI.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 101 | 47 | 6,585 | 580 | -142.7573 | 30.769 | 298.15 | 0.307 | 15.573 | -4.643 |
l.I.Mev.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 91 | 42 | 4,668 | 1,092 | -128.69727 | 48.521 | 298.15 | 0.53 | 13.287 | -3.962 |
MeL.G.L.Y.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 41 | 8,962 | 3,501 | -127.44457 | 11.094 | 298.15 | 0.565 | 15.719 | -4.687 |
W.Met.A.Met.MeC | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 82 | 42 | 3,363 | 926 | -129.82172 | 43.71 | 298.15 | 0.496 | 12.253 | -3.653 |
T.P.Y.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 85 | 42 | 1,441 | 387 | -131.40563 | 26.162 | 298.15 | 0.247 | 12.47 | -3.718 |
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