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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mev.L.F.G.V | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 38 | 4,441 | 1,016 | -117.03547 | 31.758 | 298.15 | 0.365 | 13.814 | -4.119 |
Y.MeC.MeQ.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 48 | 1,982 | 735 | -147.55413 | 16.124 | 298.15 | 0.539 | 12.848 | -3.831 |
P.G.S.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 74 | 37 | 1,052 | 203 | -113.74817 | 48.727 | 298.15 | 0.234 | 9.675 | -2.885 |
I.L.G.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 34 | 4,120 | 1,421 | -108.37072 | 22.575 | 298.15 | 0.698 | 13.551 | -4.04 |
A.W.G.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 40 | 993 | 718 | -118.39268 | 14.212 | 298.15 | 0.749 | 9.944 | -2.965 |
W.N.L.Y.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 1,774 | 1,159 | -147.15536 | 30.348 | 298.15 | 0.555 | 11.038 | -3.291 |
P.l.C.A.MeC | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 33 | 2,542 | 1,125 | -104.45895 | 17.07 | 298.15 | 0.505 | 12.023 | -3.585 |
G.A.V.N.Q | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 33 | 685 | 280 | -105.63904 | 57.538 | 298.15 | 0.441 | 9.122 | -2.72 |
P.N.G.G.F | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC1=O | 5 | 62 | 34 | 166 | 121 | -103.51644 | 50.541 | 298.15 | 0.627 | 4.835 | -1.441 |
C.I.S.V.MeA | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 33 | 2,493 | 1,037 | -106.28874 | 38.802 | 298.15 | 0.476 | 11.966 | -3.568 |
Mel.MeN.P.S.S | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 37 | 1,559 | 526 | -118.92001 | 38.788 | 298.15 | 0.346 | 9.921 | -2.958 |
S.MeN.W.t.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 82 | 43 | 1,721 | 690 | -133.07415 | 42.159 | 298.15 | 0.485 | 11.3 | -3.369 |
F.Meq.F.A.Meq | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 90 | 47 | 2,977 | 1,561 | -141.74908 | 35.541 | 298.15 | 0.657 | 10.944 | -3.263 |
Meq.I.G.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 5 | 67 | 33 | 2,003 | 852 | -104.46212 | 21.236 | 298.15 | 0.812 | 11.745 | -3.502 |
A.T.C.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 62 | 31 | 2,434 | 576 | -100.85867 | 39.91 | 298.15 | 0.76 | 10.76 | -3.208 |
l.A.C.C.N | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 65 | 33 | 1,691 | 903 | -105.63779 | 21.089 | 298.15 | 0.772 | 10.439 | -3.112 |
Mel.MeS.Meq.P.F | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 44 | 6,396 | 2,559 | -136.08304 | 28.883 | 298.15 | 0.653 | 13.033 | -3.886 |
i.P.Mel.T.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 38 | 4,306 | 1,229 | -120.03037 | 20.957 | 298.15 | 0.678 | 14.129 | -4.213 |
Y.a.P.T.Mef | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 3,864 | 1,206 | -129.56191 | 7.135 | 298.15 | 0.688 | 14.722 | -4.389 |
P.F.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 45 | 1,710 | 586 | -134.24209 | 11.207 | 298.15 | 0.699 | 12.313 | -3.671 |
C.Meq.Q.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 923 | 268 | -124.80001 | 23.382 | 298.15 | 0.636 | 11.067 | -3.3 |
p.V.MeN.w.G | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 41 | 1,578 | 703 | -123.93367 | 25.849 | 298.15 | 0.518 | 10.814 | -3.224 |
C.Q.C.MeT.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 76 | 40 | 1,193 | 604 | -124.59207 | 40.985 | 298.15 | 0.617 | 9.217 | -2.748 |
L.Q.G.W.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 45 | 1,321 | 595 | -137.77267 | 46.566 | 298.15 | 0.61 | 10.108 | -3.014 |
I.C.S.F.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 45 | 2,216 | 1,586 | -134.30721 | 8.531 | 298.15 | 0.69 | 11.774 | -3.51 |
F.V.N.w.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 47 | 1,191 | 455 | -139.83375 | 78.137 | 298.15 | 0.272 | 10.462 | -3.119 |
S.A.F.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 39 | 1,401 | 578 | -121.26236 | 42.181 | 298.15 | 0.583 | 10.355 | -3.087 |
I.Y.T.A.MeQ | 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@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 42 | 1,294 | 358 | -131.67584 | 30.546 | 298.15 | 0.311 | 12.245 | -3.651 |
Meq.T.V.q.MeW | CC(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](CCC(N)=O)NC1=O | 5 | 94 | 48 | 1,743 | 296 | -148.17698 | 14.898 | 298.15 | 0.259 | 13.326 | -3.973 |
W.Y.L.V.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 94 | 48 | 3,906 | 2,324 | -142.73475 | 13.139 | 298.15 | 0.766 | 13.715 | -4.089 |
P.C.MeW.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 42 | 2,518 | 1,337 | -127.91488 | 16.464 | 298.15 | 0.873 | 11.265 | -3.359 |
W.MeF.Men.Y.MeF | CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 5 | 108 | 59 | 4,134 | 1,508 | -170.51796 | 15.656 | 298.15 | 0.751 | 13.758 | -4.102 |
V.Met.Meq.W.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 91 | 47 | 3,065 | 953 | -145.00206 | 40.397 | 298.15 | 0.631 | 11.971 | -3.569 |
T.T.V.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 36 | 934 | 247 | -116.78059 | 40.852 | 298.15 | 0.202 | 11.111 | -3.313 |
G.P.Y.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 42 | 1,594 | 969 | -127.30088 | 14.761 | 298.15 | 0.953 | 11.57 | -3.449 |
P.T.MeQ.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 39 | 3,630 | 440 | -124.36467 | 30.554 | 298.15 | 0.561 | 13.006 | -3.878 |
W.Y.P.L.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 92 | 48 | 3,034 | 1,749 | -141.72824 | 18.874 | 298.15 | 0.936 | 11.828 | -3.526 |
W.Y.Mey.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 106 | 58 | 2,379 | 1,254 | -169.01237 | 17.641 | 298.15 | 0.698 | 12.845 | -3.83 |
S.T.W.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 41 | 1,302 | 638 | -126.65539 | 21.071 | 298.15 | 0.588 | 11.61 | -3.461 |
P.L.L.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 45 | 7,129 | 4,057 | -136.4363 | 57.181 | 298.15 | 0.438 | 13.55 | -4.04 |
C.Y.Y.i.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 44 | 4,100 | 2,985 | -133.90219 | 8.707 | 298.15 | 1.048 | 12.933 | -3.856 |
I.T.V.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 4,735 | 2,226 | -125.2571 | 11.931 | 298.15 | 0.72 | 14.097 | -4.203 |
S.A.N.V.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 65 | 33 | 846 | 230 | -105.36535 | 30.672 | 298.15 | 0.52 | 10.558 | -3.148 |
G.P.G.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 66 | 31 | 2,709 | 906 | -97.96741 | 11.981 | 298.15 | 0.759 | 13.069 | -3.896 |
Meq.N.n.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 82 | 44 | 853 | 292 | -137.42574 | 54.287 | 298.15 | 0.6 | 8.967 | -2.673 |
G.Q.F.C.W | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 44 | 723 | 611 | -130.40778 | 16.221 | 298.15 | 0.997 | 8.334 | -2.485 |
MeQ.Y.G.V.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 45 | 1,847 | 1,013 | -137.07217 | 20.405 | 298.15 | 0.512 | 11.876 | -3.541 |
N.T.MeT.C.MeV | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 75 | 37 | 2,761 | 747 | -120.02195 | 33.841 | 298.15 | 0.423 | 11.932 | -3.558 |
I.S.T.F.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 39 | 2,866 | 991 | -122.07787 | 22.501 | 298.15 | 0.629 | 12.84 | -3.828 |
A.W.L.MeY.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 91 | 48 | 6,544 | 2,743 | -143.90645 | 43.499 | 298.15 | 0.978 | 13.351 | -3.98 |
L.G.G.W.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 5 | 74 | 39 | 851 | 444 | -118.60885 | 22.289 | 298.15 | 0.503 | 9.034 | -2.694 |
a.T.L.C.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 31 | 2,935 | 1,020 | -99.96109 | 19.775 | 298.15 | 0.791 | 12.257 | -3.655 |
C.T.C.S.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 37 | 1,131 | 738 | -116.73369 | 11.535 | 298.15 | 0.866 | 10.75 | -3.205 |
S.V.G.W.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 68 | 36 | 2,248 | 1,232 | -109.83957 | 22.924 | 298.15 | 0.847 | 11.713 | -3.492 |
P.Q.Y.G.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 285 | 193 | -126.76357 | 55.627 | 298.15 | 0.539 | 4.349 | -1.297 |
C.T.MeC.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 64 | 33 | 806 | 332 | -108.17018 | 67.907 | 298.15 | 0.445 | 8.301 | -2.475 |
S.S.P.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 42 | 401 | 396 | -128.89092 | 12.689 | 298.15 | 1.097 | 7.777 | -2.319 |
T.F.G.I.Mel | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 82 | 39 | 5,588 | 1,727 | -121.10016 | 44.717 | 298.15 | 0.489 | 12.942 | -3.859 |
I.MeI.T.MeT.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 92 | 43 | 5,684 | 1,419 | -134.66633 | 36.791 | 298.15 | 0.363 | 14.688 | -4.379 |
p.f.L.Q.S | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 934 | 350 | -126.59269 | 17.712 | 298.15 | 0.513 | 10.896 | -3.249 |
MeA.A.F.s.W | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 42 | 1,636 | 609 | -124.73376 | 46.238 | 298.15 | 0.522 | 10.926 | -3.258 |
L.V.MeA.P.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 34 | 3,899 | 1,177 | -108.36408 | 25.468 | 298.15 | 0.843 | 12.396 | -3.696 |
F.S.P.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 42 | 697 | 256 | -126.37822 | 13.908 | 298.15 | 0.907 | 10.515 | -3.135 |
C.MeN.MeN.Meq.G | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 5 | 72 | 38 | 1,193 | 336 | -121.70854 | 32.714 | 298.15 | 0.491 | 10.094 | -3.009 |
F.Men.Men.P.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 5 | 82 | 43 | 2,322 | 733 | -131.16875 | 22.902 | 298.15 | 1.042 | 12.042 | -3.59 |
Y.L.L.C.V | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 86 | 41 | 9,900 | 5,411 | -127.52438 | 5.874 | 298.15 | 0.957 | 15.507 | -4.624 |
W.G.Q.MeT.s | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 41 | 729 | 373 | -126.7401 | 28.872 | 298.15 | 0.468 | 8.402 | -2.505 |
A.s.S.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 62 | 31 | 1,689 | 791 | -101.66859 | 27.873 | 298.15 | 0.992 | 11.233 | -3.349 |
Mec.N.T.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 45 | 3,586 | 1,856 | -137.14397 | 4.519 | 298.15 | 0.786 | 13.719 | -4.09 |
C.Q.S.l.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 37 | 2,852 | 1,911 | -119.12114 | 20.882 | 298.15 | 0.589 | 12.645 | -3.77 |
MeN.Mey.V.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 90 | 45 | 3,167 | 997 | -140.43963 | 32.344 | 298.15 | 0.359 | 13.367 | -3.985 |
Met.G.Mel.L.MeW | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 92 | 44 | 7,260 | 2,538 | -135.17758 | 15.815 | 298.15 | 0.488 | 14.764 | -4.402 |
P.N.P.N.MeS | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 5 | 70 | 37 | 268 | 144 | -117.17672 | 41.804 | 298.15 | 0.891 | 6.902 | -2.058 |
Q.T.Y.Y.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 314 | 157 | -150.80863 | 29.241 | 298.15 | 0.544 | 8.841 | -2.636 |
W.MeF.I.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 91 | 48 | 3,327 | 1,888 | -143.07407 | 43.958 | 298.15 | 0.689 | 11.211 | -3.343 |
A.C.Mec.Q.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 76 | 41 | 1,627 | 1,032 | -125.10268 | 19.218 | 298.15 | 0.994 | 9.807 | -2.924 |
i.MeA.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](C)N(C)C(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 93 | 46 | 7,480 | 3,173 | -140.07621 | 11.971 | 298.15 | 0.948 | 15.158 | -4.519 |
Y.P.I.Q.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 44 | 3,388 | 1,568 | -136.10287 | 60.956 | 298.15 | 0.476 | 11.667 | -3.478 |
V.MeY.F.N.q | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 91 | 48 | 2,592 | 1,428 | -145.83041 | 28.083 | 298.15 | 0.531 | 11.964 | -3.567 |
T.S.MeF.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 39 | 1,817 | 404 | -122.00131 | 50.955 | 298.15 | 0.449 | 12.063 | -3.597 |
Men.I.I.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 46 | 9,071 | 3,540 | -139.76227 | 22.163 | 298.15 | 1.046 | 14.458 | -4.311 |
Q.S.I.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 69 | 35 | 1,458 | 728 | -113.68168 | 8.804 | 298.15 | 0.592 | 10.941 | -3.262 |
a.I.W.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 40 | 4,571 | 1,796 | -121.61364 | 31.4 | 298.15 | 0.701 | 13.184 | -3.931 |
P.f.I.S.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 86 | 41 | 2,939 | 824 | -126.42935 | 48.817 | 298.15 | 0.539 | 12.974 | -3.868 |
N.MeL.MeL.MeI.G | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 5 | 87 | 39 | 4,886 | 301 | -124.46515 | 59.094 | 298.15 | 0.327 | 14.195 | -4.232 |
c.P.S.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)N[C@H]1CO | 5 | 70 | 37 | 1,117 | 821 | -112.8266 | 9.018 | 298.15 | 1.157 | 10.036 | -2.992 |
I.S.W.V.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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 42 | 3,009 | 1,074 | -128.84306 | 50.72 | 298.15 | 0.357 | 12.112 | -3.611 |
W.W.P.N.S | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 87 | 49 | 444 | 443 | -144.29537 | 17.511 | 298.15 | 1.105 | 7.165 | -2.136 |
S.F.Q.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 38 | 1,245 | 552 | -118.09526 | 17.5 | 298.15 | 0.472 | 10.285 | -3.066 |
MeT.T.V.Mew.n | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 45 | 2,885 | 332 | -139.41176 | 51.47 | 298.15 | 0.495 | 12.753 | -3.802 |
y.V.y.A.F | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 47 | 2,729 | 1,352 | -139.13836 | 26.876 | 298.15 | 0.539 | 12.222 | -3.644 |
MeI.T.A.MeS.G | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CO)C(=O)NCC(=O)N1C | 5 | 67 | 32 | 1,379 | 159 | -103.94125 | 49.077 | 298.15 | 0.251 | 11.844 | -3.531 |
V.y.A.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 68 | 36 | 1,699 | 759 | -111.77474 | 32.367 | 298.15 | 0.521 | 10.712 | -3.194 |
C.w.i.Y.V | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 47 | 2,293 | 1,175 | -140.65898 | 45.979 | 298.15 | 0.294 | 10.624 | -3.168 |
Y.S.c.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 38 | 797 | 344 | -119.08807 | 22.418 | 298.15 | 0.552 | 8.688 | -2.59 |
F.C.T.T.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 1,394 | 413 | -128.57954 | 16.215 | 298.15 | 0.3 | 11.376 | -3.392 |
N.Mes.W.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 92 | 49 | 1,546 | 736 | -147.9716 | 21.857 | 298.15 | 0.522 | 11.519 | -3.434 |
S.N.MeT.P.Y | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 77 | 41 | 749 | 232 | -128.39733 | 34.217 | 298.15 | 0.478 | 8.669 | -2.585 |
q.Mef.y.MeF.Y | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 105 | 57 | 2,617 | 1,267 | -166.85384 | 7.126 | 298.15 | 0.624 | 11.91 | -3.551 |
w.V.W.V.Mev | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 50 | 4,284 | 1,261 | -147.41057 | 26.56 | 298.15 | 0.594 | 13.935 | -4.155 |
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