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.Y.W.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 101 | 57 | 1,357 | 739 | -166.74153 | 5.621 | 298.15 | 0.697 | 12.625 | -3.764 |
V.L.V.MeY.MeC | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 89 | 42 | 5,810 | 1,413 | -130.69379 | 13.112 | 298.15 | 0.556 | 15.302 | -4.562 |
Q.C.N.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 36 | 377 | 100 | -116.12088 | 39.9 | 298.15 | 0.63 | 8.3 | -2.475 |
w.Mec.C.Mew.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 49 | 6,113 | 4,294 | -145.30145 | 9.168 | 298.15 | 0.985 | 13.892 | -4.142 |
Q.Q.C.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 1,192 | 695 | -120.5447 | 31.148 | 298.15 | 0.746 | 9.182 | -2.738 |
V.S.N.Q.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 41 | 393 | 147 | -127.76213 | 63.192 | 298.15 | 0.552 | 8.501 | -2.535 |
C.T.L.Y.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 42 | 2,463 | 1,512 | -131.75599 | 19.373 | 298.15 | 0.619 | 12.155 | -3.624 |
V.P.C.Q.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 820 | 416 | -117.37532 | 27.254 | 298.15 | 0.586 | 8.91 | -2.657 |
V.I.N.S.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 37 | 3,504 | 1,359 | -119.03903 | 58.702 | 298.15 | 0.311 | 12.681 | -3.781 |
MeC.S.N.Y.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CS | 5 | 74 | 41 | 840 | 523 | -128.74732 | 17.864 | 298.15 | 0.644 | 9.137 | -2.724 |
W.C.C.C.MeC | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 5 | 71 | 39 | 1,605 | 1,123 | -118.76189 | 10.407 | 298.15 | 1.008 | 10.055 | -2.998 |
MeT.T.Mev.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 93 | 44 | 8,694 | 2,254 | -138.74208 | 44.256 | 298.15 | 0.39 | 14.4 | -4.293 |
Mey.I.I.W.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 110 | 56 | 5,577 | 2,142 | -165.87952 | 32.942 | 298.15 | 0.601 | 13.725 | -4.092 |
V.T.T.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 36 | 2,457 | 819 | -117.51402 | 58.41 | 298.15 | 0.307 | 11.777 | -3.511 |
Men.L.i.Y.i | 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]([C@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 45 | 5,153 | 2,020 | -140.28099 | 34.615 | 298.15 | 0.33 | 13.467 | -4.015 |
Q.S.S.P.MeS | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 5 | 67 | 35 | 307 | 171 | -113.49077 | 61.975 | 298.15 | 0.459 | 4.672 | -1.393 |
N.Mel.P.A.N | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 74 | 37 | 1,435 | 256 | -117.30078 | 30.493 | 298.15 | 0.557 | 11.454 | -3.415 |
I.S.MeC.W.N | CC[C@H](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](CO)NC1=O | 5 | 82 | 43 | 838 | 374 | -132.2509 | 32.599 | 298.15 | 0.548 | 10.459 | -3.118 |
I.V.N.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 1,658 | 354 | -120.46421 | 27.842 | 298.15 | 0.772 | 12.072 | -3.599 |
V.F.W.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 47 | 2,228 | 1,108 | -135.55278 | 28.556 | 298.15 | 0.877 | 12.311 | -3.671 |
P.W.T.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 98 | 51 | 5,548 | 2,878 | -150.46395 | 8.152 | 298.15 | 1.006 | 13.585 | -4.05 |
Y.C.F.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 42 | 2,197 | 1,588 | -127.55843 | 12.284 | 298.15 | 0.809 | 10.725 | -3.198 |
P.G.F.P.W | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1 | 5 | 79 | 43 | 512 | 393 | -124.97929 | 6.634 | 298.15 | 0.907 | 9.804 | -2.923 |
N.L.T.MeN.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 39 | 2,365 | 562 | -125.62716 | 18.876 | 298.15 | 0.37 | 12.359 | -3.685 |
V.t.Q.L.Mes | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 80 | 38 | 3,825 | 1,583 | -123.11187 | 34.268 | 298.15 | 0.453 | 12.733 | -3.796 |
Q.I.Meq.N.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 90 | 45 | 2,081 | 630 | -143.9664 | 40.158 | 298.15 | 0.287 | 11.57 | -3.45 |
F.c.A.F.W | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 47 | 2,830 | 1,753 | -135.63578 | 9.417 | 298.15 | 0.92 | 11.635 | -3.469 |
N.W.C.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 43 | 407 | 284 | -132.41746 | 36.816 | 298.15 | 0.775 | 6.764 | -2.017 |
T.Y.F.C.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 1,885 | 1,207 | -143.27823 | 7.897 | 298.15 | 0.67 | 12.174 | -3.63 |
P.Q.A.N.T | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 36 | 496 | 250 | -115.03134 | 35.185 | 298.15 | 0.599 | 8.448 | -2.519 |
Met.Y.I.N.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 95 | 50 | 4,189 | 2,265 | -151.13787 | 9.103 | 298.15 | 0.859 | 13.581 | -4.049 |
A.V.MeS.W.Q | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O | 5 | 81 | 42 | 1,369 | 579 | -129.00746 | 70.786 | 298.15 | 0.396 | 10.45 | -3.116 |
G.Mey.Men.Q.Men | CN1C(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 82 | 44 | 2,726 | 946 | -137.43193 | 40.26 | 298.15 | 0.547 | 11.063 | -3.298 |
V.G.A.T.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 58 | 29 | 1,127 | 327 | -93.62642 | 27.534 | 298.15 | 0.569 | 10.2 | -3.041 |
MeN.C.W.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 85 | 44 | 4,016 | 1,607 | -133.51168 | 8.569 | 298.15 | 0.797 | 12.484 | -3.722 |
P.Mes.Y.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 39 | 1,705 | 839 | -121.1607 | 12.577 | 298.15 | 0.703 | 11.405 | -3.401 |
G.P.A.L.P | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 31 | 769 | 144 | -96.96186 | 23.459 | 298.15 | 0.431 | 9.953 | -2.967 |
Mes.Q.I.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 41 | 1,051 | 246 | -132.03677 | 43.204 | 298.15 | 0.582 | 9.93 | -2.961 |
C.Mev.S.n.C | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 66 | 34 | 1,330 | 733 | -109.69863 | 48.484 | 298.15 | 0.605 | 9.933 | -2.962 |
N.L.T.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 40 | 3,396 | 1,169 | -128.70743 | 56.496 | 298.15 | 0.343 | 13.047 | -3.89 |
Q.Q.S.Y.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 44 | 164 | 132 | -138.3372 | 30.276 | 298.15 | 0.397 | 5.082 | -1.515 |
Mey.P.W.T.Mei | 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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 98 | 50 | 4,504 | 2,029 | -149.95976 | 18.284 | 298.15 | 0.513 | 13.715 | -4.089 |
Q.Y.G.L.c | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 75 | 39 | 1,803 | 1,088 | -121.35764 | 14.113 | 298.15 | 0.746 | 10.96 | -3.268 |
Q.G.MeF.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 5 | 80 | 40 | 1,758 | 717 | -122.52349 | 32.735 | 298.15 | 0.542 | 11.721 | -3.495 |
T.P.S.Y.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 39 | 526 | 205 | -120.89227 | 7.285 | 298.15 | 0.718 | 9.793 | -2.92 |
Y.F.Q.N.s | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 46 | 984 | 685 | -140.3923 | 12.322 | 298.15 | 0.716 | 9.314 | -2.777 |
C.N.A.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 35 | 1,119 | 608 | -107.77698 | 27.51 | 298.15 | 0.688 | 10.245 | -3.055 |
Mey.S.Y.S.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 87 | 48 | 1,829 | 1,162 | -144.09179 | 16.847 | 298.15 | 1.131 | 11.192 | -3.337 |
G.V.F.V.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 36 | 3,087 | 672 | -110.70229 | 25.283 | 298.15 | 0.634 | 13.018 | -3.881 |
T.N.Y.i.N | CC[C@@H](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)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 1,549 | 704 | -135.00624 | 26.969 | 298.15 | 0.534 | 10.705 | -3.192 |
L.N.G.L.N | 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](CC(N)=O)NC1=O | 5 | 73 | 36 | 2,245 | 760 | -115.13941 | 37.839 | 298.15 | 0.586 | 12.62 | -3.763 |
I.N.I.A.C | 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](CS)NC(=O)[C@H](C)NC1=O | 5 | 73 | 35 | 3,922 | 1,542 | -111.88674 | 19.536 | 298.15 | 0.697 | 12.527 | -3.735 |
T.i.P.S.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](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 36 | 3,623 | 1,574 | -115.60348 | 19.716 | 298.15 | 0.733 | 13.055 | -3.892 |
G.W.V.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 85 | 41 | 4,546 | 2,452 | -124.77647 | 78.493 | 298.15 | 0.224 | 13.793 | -4.112 |
L.C.V.l.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 37 | 4,552 | 2,263 | -118.22483 | 73.521 | 298.15 | 0.273 | 12.291 | -3.664 |
I.I.L.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 74 | 33 | 5,741 | 1,876 | -105.30909 | 19.483 | 298.15 | 0.584 | 14.639 | -4.365 |
G.I.L.F.MeN | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 40 | 2,934 | 587 | -123.53347 | 24.916 | 298.15 | 0.248 | 13.177 | -3.929 |
I.C.V.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 84 | 37 | 6,536 | 3,006 | -118.05725 | 51.038 | 298.15 | 0.607 | 13.577 | -4.048 |
T.A.MeC.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)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 | 78 | 39 | 2,028 | 1,060 | -122.09282 | 20.531 | 298.15 | 0.562 | 11.341 | -3.381 |
N.T.T.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 44 | 672 | 135 | -136.24357 | 32.503 | 298.15 | 0.209 | 11.904 | -3.549 |
I.S.T.N.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 37 | 355 | 58 | -120.10567 | 61.297 | 298.15 | 0.291 | 8.492 | -2.532 |
S.Q.Met.N.Mec | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 73 | 38 | 816 | 330 | -123.35083 | 60.925 | 298.15 | 0.469 | 9.103 | -2.714 |
Met.F.w.MeV.n | CC(C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 49 | 3,286 | 812 | -147.06594 | 72.661 | 298.15 | 0.379 | 11.353 | -3.385 |
T.P.Q.P.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 38 | 602 | 285 | -120.35863 | 29.923 | 298.15 | 0.664 | 6.806 | -2.029 |
W.S.F.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 1,357 | 660 | -131.96353 | 26.224 | 298.15 | 0.482 | 10.502 | -3.131 |
L.Q.G.N.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 77 | 40 | 733 | 321 | -123.69643 | 28.692 | 298.15 | 0.568 | 10.329 | -3.08 |
P.V.C.W.l | CC(C)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]2CCCN2C1=O | 5 | 84 | 42 | 4,241 | 2,451 | -127.01815 | 10.113 | 298.15 | 0.975 | 13.442 | -4.008 |
Q.Q.P.Mec.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 5 | 76 | 39 | 1,344 | 843 | -122.70106 | 13.639 | 298.15 | 0.972 | 9.399 | -2.802 |
MeN.C.MeL.w.MeQ | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 94 | 48 | 6,906 | 3,435 | -147.34547 | 28.999 | 298.15 | 0.603 | 13.682 | -4.079 |
G.Q.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 61 | 31 | 593 | 179 | -100.04244 | 41.911 | 298.15 | 0.301 | 8.875 | -2.646 |
G.MeG.MeG.MeY.N | CN1CC(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC1=O | 5 | 65 | 35 | 1,906 | 355 | -108.60202 | 26.161 | 298.15 | 0.27 | 11.493 | -3.427 |
W.V.Q.C.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 42 | 783 | 390 | -128.2685 | 17.896 | 298.15 | 0.739 | 10.261 | -3.059 |
P.W.F.A.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 44 | 1,059 | 492 | -130.0559 | 21.471 | 298.15 | 0.766 | 11.361 | -3.387 |
A.L.V.T.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 38 | 3,236 | 630 | -117.93843 | 30.529 | 298.15 | 0.43 | 12.869 | -3.837 |
Q.T.Met.S.S | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 70 | 36 | 1,212 | 527 | -118.57108 | 33.898 | 298.15 | 0.523 | 10.374 | -3.093 |
Mew.Mel.P.G.Mew | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 97 | 50 | 5,123 | 1,548 | -146.38784 | 26.537 | 298.15 | 0.517 | 13.849 | -4.129 |
I.V.w.T.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 40 | 3,160 | 1,564 | -122.5097 | 38.336 | 298.15 | 0.457 | 11.24 | -3.351 |
G.W.Mes.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 73 | 39 | 904 | 282 | -121.1437 | 37.741 | 298.15 | 0.57 | 9.985 | -2.977 |
A.L.Y.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 83 | 41 | 3,936 | 2,055 | -127.60868 | 33.899 | 298.15 | 0.526 | 12.754 | -3.803 |
I.N.F.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 49 | 1,994 | 649 | -143.80583 | 24.562 | 298.15 | 0.531 | 13.059 | -3.894 |
T.T.P.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 41 | 2,218 | 1,022 | -128.2365 | 12.637 | 298.15 | 0.615 | 12.633 | -3.767 |
Meq.MeT.V.G.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 84 | 43 | 1,327 | 557 | -132.17256 | 54.11 | 298.15 | 0.204 | 10.943 | -3.263 |
T.N.W.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 44 | 1,241 | 421 | -136.24266 | 52.811 | 298.15 | 0.41 | 10.959 | -3.268 |
F.S.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 80 | 39 | 1,132 | 153 | -120.09105 | 33.385 | 298.15 | 0.365 | 12.051 | -3.593 |
Met.W.T.L.W | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 51 | 1,803 | 957 | -152.37823 | 38.288 | 298.15 | 0.283 | 11.374 | -3.391 |
A.G.Y.A.N | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 62 | 34 | 1,481 | 696 | -105.43837 | 9.844 | 298.15 | 0.603 | 10.989 | -3.276 |
N.Met.T.MeQ.a | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 75 | 38 | 1,930 | 324 | -123.27524 | 23.904 | 298.15 | 0.503 | 12.218 | -3.643 |
I.Mey.MeC.A.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 78 | 39 | 3,952 | 1,100 | -122.08925 | 7.519 | 298.15 | 0.605 | 12.546 | -3.741 |
G.C.Q.p.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 69 | 37 | 720 | 605 | -113.10341 | 26.649 | 298.15 | 1.199 | 8.022 | -2.392 |
Mel.T.S.N.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 83 | 39 | 3,122 | 925 | -126.2711 | 30.794 | 298.15 | 0.509 | 12.788 | -3.813 |
P.n.MeC.Q.Mey | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 83 | 44 | 2,830 | 1,641 | -136.34143 | 12.465 | 298.15 | 0.735 | 11.532 | -3.438 |
G.S.Met.P.y | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 5 | 70 | 37 | 1,167 | 501 | -115.56551 | 42.566 | 298.15 | 0.712 | 9.929 | -2.96 |
C.T.A.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 2,988 | 1,278 | -118.92466 | 44.358 | 298.15 | 0.685 | 11.71 | -3.491 |
MeT.N.V.P.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 1,768 | 644 | -114.94455 | 33.728 | 298.15 | 0.523 | 10.918 | -3.255 |
C.Men.I.Meq.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 87 | 44 | 1,404 | 303 | -136.44308 | 59.77 | 298.15 | 0.348 | 10.791 | -3.217 |
L.Q.C.T.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 1,858 | 937 | -122.45334 | 25.394 | 298.15 | 0.533 | 11.123 | -3.316 |
A.T.s.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 65 | 32 | 2,343 | 1,217 | -104.02252 | 22.837 | 298.15 | 0.746 | 12.048 | -3.592 |
L.T.Q.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 44 | 806 | 249 | -137.26556 | 35.243 | 298.15 | 0.254 | 10.844 | -3.233 |
Q.F.S.C.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 46 | 316 | 230 | -137.64208 | 38.892 | 298.15 | 0.882 | 6.211 | -1.852 |
Mew.W.G.Y.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 96 | 53 | 3,065 | 1,531 | -154.60906 | 5.984 | 298.15 | 0.617 | 12.748 | -3.801 |
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