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.S.MeS.s.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 33 | 1,436 | 625 | -108.90268 | 47.631 | 298.15 | 0.508 | 9.646 | -2.876 |
V.I.P.MeY.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 93 | 46 | 7,921 | 1,935 | -138.15706 | 10.396 | 298.15 | 0.81 | 15.246 | -4.546 |
Mew.S.C.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 70 | 38 | 938 | 486 | -117.15089 | 40.743 | 298.15 | 0.622 | 8.231 | -2.454 |
T.Y.I.s.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N1C | 5 | 87 | 42 | 6,415 | 2,863 | -132.40469 | 9.031 | 298.15 | 0.694 | 14.612 | -4.357 |
L.A.Q.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 1,055 | 437 | -103.20644 | 39.092 | 298.15 | 0.519 | 9.831 | -2.931 |
W.Mec.V.Mev.W | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 97 | 50 | 4,978 | 1,960 | -147.49379 | 19.748 | 298.15 | 0.531 | 13.212 | -3.939 |
A.N.Y.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 59 | 33 | 971 | 567 | -102.26951 | 9.7 | 298.15 | 0.678 | 10.466 | -3.12 |
Q.Meq.Q.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 46 | 583 | 165 | -143.76489 | 22.687 | 298.15 | 0.366 | 9.803 | -2.923 |
I.T.S.V.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 2,960 | 1,194 | -125.16479 | 38.773 | 298.15 | 0.485 | 11.722 | -3.495 |
C.L.P.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 35 | 1,406 | 878 | -110.96012 | 15.863 | 298.15 | 1.083 | 10.485 | -3.126 |
P.N.P.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 588 | 178 | -119.45617 | 35.884 | 298.15 | 0.668 | 8.632 | -2.574 |
Mei.Mey.P.A.N | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 84 | 42 | 2,945 | 789 | -129.75994 | 23.721 | 298.15 | 0.426 | 12.96 | -3.864 |
MeL.f.P.G.A | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 5 | 73 | 36 | 2,671 | 595 | -109.6934 | 23.15 | 298.15 | 0.456 | 13.461 | -4.013 |
L.MeS.Q.W.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 88 | 46 | 1,303 | 434 | -141.83656 | 25.88 | 298.15 | 0.58 | 11.174 | -3.332 |
MeA.P.Mei.P.C | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 74 | 35 | 2,793 | 415 | -109.70163 | 43.215 | 298.15 | 0.442 | 12.012 | -3.581 |
MeT.F.F.Meq.MeT | 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](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 94 | 48 | 1,572 | 346 | -146.55351 | 48.402 | 298.15 | 0.333 | 11.701 | -3.489 |
N.T.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 37 | 806 | 392 | -115.82911 | 24.318 | 298.15 | 0.442 | 9.38 | -2.797 |
T.T.A.S.Mey | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 73 | 38 | 1,591 | 555 | -120.64469 | 43.924 | 298.15 | 0.42 | 10.952 | -3.265 |
F.Q.V.G.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 71 | 37 | 1,221 | 549 | -114.10961 | 25.606 | 298.15 | 0.903 | 10.666 | -3.18 |
I.V.N.C.Q | 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](C(C)C)NC1=O | 5 | 77 | 38 | 959 | 210 | -121.55365 | 80.991 | 298.15 | 0.269 | 9.642 | -2.875 |
N.MeT.W.F.S | 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)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 86 | 47 | 1,394 | 691 | -141.62737 | 22.587 | 298.15 | 0.855 | 10.582 | -3.155 |
W.G.N.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 37 | 1,013 | 771 | -113.16798 | 9.863 | 298.15 | 0.746 | 9.287 | -2.769 |
A.Y.C.N.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 42 | 1,015 | 619 | -126.74117 | 14.241 | 298.15 | 0.415 | 9.834 | -2.932 |
Y.T.I.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 40 | 6,390 | 2,227 | -125.17778 | 1.242 | 298.15 | 0.609 | 15.52 | -4.627 |
Q.V.Y.W.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 1,795 | 1,081 | -143.98682 | 19.933 | 298.15 | 0.964 | 10.797 | -3.219 |
Mef.G.Mew.C.G | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H]1Cc1ccccc1 | 5 | 75 | 41 | 3,465 | 1,761 | -120.74059 | 16.836 | 298.15 | 0.827 | 12.049 | -3.592 |
C.MeT.A.Q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 77 | 37 | 1,291 | 473 | -119.12439 | 44.594 | 298.15 | 0.192 | 10.903 | -3.251 |
N.MeW.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 44 | 1,593 | 752 | -135.42175 | 25.142 | 298.15 | 0.507 | 12.086 | -3.603 |
A.P.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 1,070 | 252 | -101.29812 | 20.033 | 298.15 | 0.375 | 10.759 | -3.208 |
n.F.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 38 | 1,270 | 857 | -118.25752 | 20.427 | 298.15 | 0.97 | 9.965 | -2.971 |
Mef.Y.G.G.Mey | CN1C(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 82 | 45 | 2,038 | 845 | -132.79387 | 6.907 | 298.15 | 0.456 | 12.215 | -3.642 |
Mev.T.Y.C.s | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N1C | 5 | 76 | 39 | 1,572 | 546 | -122.98686 | 18.877 | 298.15 | 0.399 | 11.648 | -3.473 |
V.G.p.p.c | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O | 5 | 62 | 31 | 1,202 | 458 | -97.04208 | 25.849 | 298.15 | 1.166 | 10.459 | -3.118 |
A.Q.F.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 87 | 45 | 2,695 | 1,440 | -136.16439 | 40.26 | 298.15 | 0.414 | 10.617 | -3.165 |
W.S.Men.Men.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 88 | 46 | 2,835 | 933 | -141.83128 | 18.981 | 298.15 | 0.564 | 13.109 | -3.908 |
C.MeT.W.MeT.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 42 | 2,641 | 931 | -130.71894 | 47.948 | 298.15 | 0.662 | 11.709 | -3.491 |
P.P.P.C.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1CS | 5 | 77 | 41 | 671 | 655 | -121.83247 | 5.328 | 298.15 | 1.116 | 9.567 | -2.853 |
L.w.N.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 45 | 2,078 | 430 | -138.51134 | 54.992 | 298.15 | 0.342 | 12.931 | -3.855 |
Y.A.i.Mew.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 93 | 47 | 5,853 | 1,839 | -140.57781 | 17.474 | 298.15 | 0.56 | 15.105 | -4.504 |
G.W.F.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 76 | 42 | 926 | 596 | -125.62754 | 59.112 | 298.15 | 0.733 | 7.061 | -2.105 |
Men.L.I.L.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 42 | 5,528 | 1,992 | -134.14047 | 92.813 | 298.15 | 0.084 | 14.551 | -4.338 |
V.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](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 38 | 3,713 | 936 | -117.93714 | 34.157 | 298.15 | 0.39 | 13.579 | -4.049 |
Y.MeL.F.F.Y | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 104 | 55 | 5,232 | 2,921 | -160.35447 | 19.095 | 298.15 | 0.9 | 13.923 | -4.151 |
f.V.Q.Mei.MeC | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 43 | 4,763 | 1,879 | -133.11226 | 28.604 | 298.15 | 0.636 | 13.601 | -4.055 |
W.c.Meq.W.N | CN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 5 | 93 | 52 | 1,127 | 776 | -154.14645 | 28.304 | 298.15 | 1.2 | 8.71 | -2.597 |
F.C.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](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 6,694 | 3,499 | -124.34594 | 18.705 | 298.15 | 0.999 | 14.039 | -4.186 |
MeA.V.Y.MeA.MeF | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 43 | 2,323 | 302 | -129.66099 | 16.969 | 298.15 | 0.166 | 14.082 | -4.199 |
I.C.P.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 1,689 | 839 | -126.68116 | 17.394 | 298.15 | 0.875 | 11.5 | -3.429 |
Mes.L.F.N.V | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 41 | 3,179 | 1,350 | -127.59448 | 30.132 | 298.15 | 0.435 | 12.82 | -3.822 |
T.V.S.A.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 1,073 | 387 | -107.27563 | 68.314 | 298.15 | 0.423 | 9.595 | -2.861 |
Y.Mec.S.W.S | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 5 | 81 | 45 | 1,319 | 1,039 | -136.11422 | 19.958 | 298.15 | 0.869 | 9.671 | -2.883 |
T.T.Mel.S.MeF | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 84 | 41 | 9,074 | 3,360 | -129.2325 | 8.232 | 298.15 | 0.747 | 15.109 | -4.505 |
C.V.L.MeV.F | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 85 | 40 | 3,795 | 1,332 | -123.4497 | 54.358 | 298.15 | 0.416 | 12.863 | -3.835 |
n.A.MeN.Mef.N | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 42 | 1,820 | 462 | -130.1941 | 14.35 | 298.15 | 0.488 | 11.883 | -3.543 |
L.N.I.w.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 2,528 | 956 | -138.50842 | 11.261 | 298.15 | 0.452 | 11.801 | -3.518 |
Met.G.I.N.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 39 | 2,745 | 944 | -121.25929 | 17.665 | 298.15 | 0.535 | 12.705 | -3.788 |
Q.A.N.Y.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 40 | 387 | 181 | -125.50387 | 26.254 | 298.15 | 0.538 | 8.018 | -2.391 |
V.q.G.Q.q | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 224 | 60 | -121.64921 | 34.237 | 298.15 | 0.394 | 7.816 | -2.33 |
MeI.G.MeC.F.Mew | CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 90 | 46 | 4,328 | 1,217 | -136.57615 | 15.726 | 298.15 | 0.641 | 14.329 | -4.272 |
G.G.S.S.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN1 | 5 | 47 | 26 | 166 | 164 | -85.01444 | 28.007 | 298.15 | 0.551 | 4.377 | -1.305 |
G.N.F.F.c | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 40 | 575 | 416 | -119.49814 | 31.145 | 298.15 | 0.949 | 8.249 | -2.459 |
G.N.MeY.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 78 | 40 | 4,205 | 1,741 | -125.34056 | 27.505 | 298.15 | 0.702 | 12.975 | -3.868 |
F.p.A.V.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 36 | 3,205 | 1,205 | -109.77517 | 13.089 | 298.15 | 1.177 | 12.749 | -3.801 |
G.A.V.T.a | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 57 | 28 | 1,216 | 271 | -90.37944 | 37.917 | 298.15 | 0.561 | 11.93 | -3.557 |
Q.F.F.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 587 | 186 | -135.1497 | 28.775 | 298.15 | 0.592 | 9.395 | -2.801 |
N.Q.A.W.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 44 | 507 | 339 | -134.76864 | 28.643 | 298.15 | 0.952 | 7.855 | -2.342 |
Q.I.MeN.MeN.t | 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](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 84 | 42 | 1,614 | 406 | -135.20113 | 53.763 | 298.15 | 0.225 | 11.624 | -3.466 |
L.G.G.W.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 5 | 68 | 36 | 1,682 | 1,213 | -109.83597 | 13.338 | 298.15 | 0.93 | 11.249 | -3.354 |
P.W.s.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 70 | 38 | 868 | 695 | -116.06527 | 16.616 | 298.15 | 0.869 | 8.662 | -2.583 |
V.V.I.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 41 | 5,661 | 1,598 | -127.44654 | 3.168 | 298.15 | 0.575 | 13.542 | -4.038 |
A.s.C.MeC.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 5 | 57 | 30 | 1,999 | 1,048 | -97.76244 | 7.202 | 298.15 | 0.846 | 12.192 | -3.635 |
I.F.G.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 68 | 35 | 3,160 | 1,956 | -107.68749 | 8.669 | 298.15 | 1.061 | 12.777 | -3.81 |
MeA.C.S.p.MeS | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 63 | 32 | 1,176 | 330 | -103.00674 | 33.512 | 298.15 | 0.555 | 10.579 | -3.154 |
Y.F.S.I.Men | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 88 | 46 | 3,912 | 2,564 | -140.22341 | 25.061 | 298.15 | 0.966 | 12.297 | -3.666 |
S.T.s.Q.s | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 64 | 34 | 769 | 576 | -112.23608 | 26.777 | 298.15 | 1 | 8.151 | -2.43 |
MeQ.l.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 79 | 38 | 1,229 | 359 | -121.4766 | 72.534 | 298.15 | 0.136 | 11.722 | -3.495 |
S.Q.Q.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 71 | 36 | 1,325 | 713 | -116.03221 | 12.317 | 298.15 | 0.671 | 10.973 | -3.272 |
C.G.Y.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 56 | 31 | 1,242 | 726 | -95.85339 | 11.847 | 298.15 | 1.188 | 11.779 | -3.512 |
F.V.Mel.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 84 | 39 | 5,107 | 2,188 | -120.20175 | 68.826 | 298.15 | 0.31 | 13.161 | -3.924 |
L.T.C.V.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 67 | 32 | 2,205 | 825 | -103.12643 | 48.063 | 298.15 | 0.475 | 11.146 | -3.323 |
q.Y.F.N.C | NC(=O)CC[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 46 | 1,465 | 1,170 | -139.57487 | 10.334 | 298.15 | 0.961 | 10.486 | -3.126 |
W.Q.Mew.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 114 | 61 | 4,476 | 2,338 | -176.53906 | 20.735 | 298.15 | 0.64 | 12.951 | -3.861 |
I.Q.Q.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 89 | 43 | 2,104 | 740 | -137.4679 | 37.561 | 298.15 | 0.452 | 12.188 | -3.634 |
y.S.MeY.F.Q | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 93 | 51 | 2,031 | 1,177 | -152.86416 | 10.741 | 298.15 | 0.95 | 11.737 | -3.499 |
MeT.Mes.Y.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 5 | 78 | 39 | 3,461 | 901 | -122.90959 | 23.271 | 298.15 | 0.538 | 13.19 | -3.933 |
L.G.W.G.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 71 | 38 | 1,610 | 1,023 | -115.43512 | 12.882 | 298.15 | 0.936 | 11.573 | -3.45 |
T.Q.T.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 35 | 434 | 165 | -115.40577 | 39.235 | 298.15 | 0.618 | 8.294 | -2.473 |
L.S.C.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,180 | 734 | -128.58728 | 29.514 | 298.15 | 0.616 | 9.414 | -2.807 |
S.G.V.P.F | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 35 | 849 | 166 | -107.42326 | 37.064 | 298.15 | 0.703 | 9.831 | -2.931 |
L.A.l.S.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 73 | 35 | 2,344 | 992 | -112.70927 | 30.569 | 298.15 | 0.437 | 12.366 | -3.687 |
S.MeS.Y.C.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 5 | 81 | 45 | 946 | 592 | -136.11867 | 16.408 | 298.15 | 0.846 | 9.984 | -2.977 |
G.F.Y.A.N | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 40 | 1,465 | 822 | -120.32756 | 5.989 | 298.15 | 0.556 | 11.015 | -3.284 |
i.a.S.F.Mew | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 5 | 87 | 45 | 2,784 | 1,227 | -134.22769 | 29.363 | 298.15 | 0.619 | 11.883 | -3.543 |
y.S.T.q.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 45 | 1,554 | 1,003 | -137.96415 | 13.911 | 298.15 | 0.786 | 10.417 | -3.106 |
MeC.V.W.W.A | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,802 | 1,351 | -137.98886 | 32.248 | 298.15 | 0.315 | 10.852 | -3.235 |
F.V.C.MeQ.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 74 | 38 | 1,737 | 555 | -117.27816 | 67.634 | 298.15 | 0.558 | 9.871 | -2.943 |
W.T.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 4,671 | 2,401 | -141.55422 | 9.626 | 298.15 | 0.999 | 13.374 | -3.987 |
p.G.W.Y.MeF | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 5 | 89 | 49 | 1,536 | 596 | -141.79094 | 26.673 | 298.15 | 1.192 | 11.193 | -3.337 |
Mey.Meq.S.MeA.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 78 | 40 | 2,362 | 336 | -125.33766 | 48.742 | 298.15 | 0.332 | 12.011 | -3.581 |
Meq.y.q.MeC.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 5 | 86 | 45 | 2,409 | 1,455 | -140.59408 | 20.895 | 298.15 | 0.52 | 11.401 | -3.399 |
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