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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeW.MeQ.V.W.T.n | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 115 | 61 | 3,550 | 1,021 | -183.63653 | 48.288 | 298.15 | 0.411 | 13.112 | -3.909 |
Mew.G.A.P.G.Q | C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 82 | 44 | 570 | 249 | -133.59636 | 21.008 | 298.15 | 0.49 | 9.105 | -2.715 |
Mev.Mev.MeS.G.MeS.P | CC(C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)NCC(=O)N(C)[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 6 | 87 | 41 | 3,086 | 544 | -131.58395 | 18.645 | 298.15 | 0.546 | 13.261 | -3.954 |
S.C.W.A.I.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 99 | 52 | 2,961 | 1,646 | -157.55539 | 28.258 | 298.15 | 0.625 | 11.825 | -3.526 |
I.a.Mey.Mef.L.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O | 6 | 106 | 52 | 7,691 | 2,988 | -158.415 | 19.886 | 298.15 | 0.597 | 13.756 | -4.101 |
Q.W.A.MeC.Y.Q | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 6 | 103 | 56 | 2,122 | 1,410 | -169.6543 | 22.424 | 298.15 | 0.873 | 10.256 | -3.058 |
MeY.q.Y.Met.Q.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 110 | 58 | 1,511 | 269 | -180.3841 | 69.257 | 298.15 | 0.381 | 10.677 | -3.183 |
W.P.A.V.Y.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 51 | 2,304 | 1,351 | -152.48859 | 12.311 | 298.15 | 0.733 | 12.563 | -3.746 |
A.Men.P.A.Men.f | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 88 | 46 | 1,345 | 199 | -141.85816 | 61.447 | 298.15 | 0.287 | 11.349 | -3.384 |
W.Y.Met.Q.S.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 107 | 58 | 1,484 | 602 | -177.70843 | 12.506 | 298.15 | 0.678 | 11.644 | -3.472 |
MeL.P.MeL.T.Y.N | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 107 | 52 | 3,837 | 1,004 | -162.49949 | 62.662 | 298.15 | 0.268 | 13.776 | -4.107 |
S.Y.G.l.l.N | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 91 | 46 | 2,487 | 961 | -144.51032 | 11.087 | 298.15 | 0.704 | 13.11 | -3.909 |
L.P.T.C.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 98 | 50 | 3,522 | 1,567 | -151.06432 | 14.028 | 298.15 | 0.686 | 12.423 | -3.704 |
Mei.N.n.W.n.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 109 | 59 | 2,027 | 466 | -179.24124 | 45.517 | 298.15 | 0.495 | 10.597 | -3.159 |
G.Met.Met.I.V.Mei | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 98 | 44 | 6,851 | 1,902 | -142.11002 | 25.168 | 298.15 | 0.452 | 13.178 | -3.929 |
Q.I.I.f.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 119 | 61 | 3,943 | 909 | -180.22412 | 10.514 | 298.15 | 0.482 | 15.071 | -4.493 |
T.A.I.T.G.V | CC[C@H](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)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 80 | 38 | 1,039 | 179 | -123.11954 | 64.877 | 298.15 | 0.177 | 11.599 | -3.458 |
V.Q.MeW.A.y.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 115 | 62 | 2,162 | 695 | -182.54744 | 42.766 | 298.15 | 0.255 | 11.627 | -3.467 |
Mew.Met.Mew.MeY.Met.N | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 126 | 67 | 6,688 | 1,746 | -200.16341 | 44.09 | 298.15 | 0.412 | 13.077 | -3.899 |
Q.T.q.MeF.MeG.V | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 97 | 49 | 1,275 | 375 | -153.26645 | 80.669 | 298.15 | 0.221 | 10.849 | -3.235 |
P.T.P.S.n.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 78 | 41 | 783 | 432 | -130.84222 | 13.975 | 298.15 | 1.006 | 9.466 | -2.822 |
y.W.MeN.MeN.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 115 | 61 | 2,267 | 663 | -185.56969 | 42.708 | 298.15 | 0.297 | 11.413 | -3.403 |
L.N.L.I.l.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 104 | 48 | 7,746 | 3,472 | -153.3118 | 84.328 | 298.15 | 0.137 | 15.017 | -4.477 |
W.V.Q.G.Y.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 53 | 2,497 | 1,369 | -158.898 | 37.828 | 298.15 | 1.001 | 9.858 | -2.939 |
L.Y.MeS.MeQ.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 51 | 4,722 | 2,069 | -161.24633 | 32.1 | 298.15 | 0.47 | 13.185 | -3.931 |
Mes.F.S.I.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 6 | 93 | 45 | 3,955 | 1,640 | -141.16406 | 38.819 | 298.15 | 0.573 | 12.572 | -3.748 |
T.A.T.Met.F.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 44 | 1,490 | 249 | -138.98594 | 74.028 | 298.15 | 0.333 | 11.115 | -3.314 |
S.V.V.F.G.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 80 | 40 | 813 | 155 | -124.43843 | 64.066 | 298.15 | 0.177 | 11.554 | -3.445 |
I.I.N.A.S.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 83 | 40 | 1,816 | 364 | -128.70971 | 49.736 | 298.15 | 0.45 | 11.673 | -3.48 |
T.T.L.G.C.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 72 | 36 | 1,227 | 398 | -116.86151 | 27.838 | 298.15 | 0.599 | 10.004 | -2.983 |
Q.S.V.Q.G.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 75 | 39 | 265 | 99 | -125.71041 | 21.114 | 298.15 | 0.414 | 8.844 | -2.637 |
G.S.L.Y.Mef.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 50 | 4,851 | 2,316 | -152.89855 | 11.402 | 298.15 | 0.431 | 12.933 | -3.856 |
G.q.L.Mec.Mel.N | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CS)N(C)C1=O | 6 | 93 | 45 | 3,117 | 915 | -143.8888 | 39.539 | 298.15 | 0.528 | 13.246 | -3.949 |
Mel.G.MeT.Y.A.P | CC(C)C[C@@H]1C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 91 | 45 | 3,330 | 678 | -140.17505 | 14.303 | 298.15 | 0.524 | 14.217 | -4.239 |
T.Met.Met.p.G.Mew | C[C@H](O)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 96 | 49 | 3,652 | 972 | -151.96275 | 34.716 | 298.15 | 0.491 | 12.946 | -3.86 |
Mev.Mev.MeG.G.MeG.T | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)CC(=O)NCC(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 79 | 37 | 3,360 | 276 | -119.03737 | 74.893 | 298.15 | 0.415 | 12.79 | -3.813 |
MeC.G.MeC.MeA.P.N | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)NCC(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 76 | 39 | 941 | 264 | -123.78611 | 31.634 | 298.15 | 0.282 | 10.747 | -3.204 |
T.Mew.V.s.G.Men | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CO)NC1=O | 6 | 92 | 48 | 1,742 | 484 | -149.07647 | 46.381 | 298.15 | 0.347 | 11.005 | -3.281 |
W.Y.Y.P.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 62 | 3,612 | 2,143 | -184.20086 | 14.6 | 298.15 | 0.652 | 13.121 | -3.912 |
L.G.I.W.G.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 47 | 1,972 | 487 | -144.11322 | 42.945 | 298.15 | 0.624 | 12.496 | -3.726 |
A.Mec.G.L.c.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 6 | 72 | 36 | 2,760 | 1,468 | -116.03609 | 22.204 | 298.15 | 0.72 | 11.793 | -3.516 |
I.I.T.MeI.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 96 | 44 | 3,593 | 1,178 | -142.18734 | 44.447 | 298.15 | 0.295 | 12.953 | -3.862 |
I.P.P.S.w.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 102 | 53 | 1,823 | 1,032 | -157.72097 | 17.726 | 298.15 | 0.737 | 11.144 | -3.323 |
T.F.C.t.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 49 | 1,012 | 362 | -150.71504 | 44.322 | 298.15 | 0.369 | 11.045 | -3.293 |
I.C.V.Y.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 46 | 2,166 | 741 | -143.69465 | 14.745 | 298.15 | 0.543 | 12.24 | -3.649 |
Met.C.Y.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](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 109 | 57 | 3,305 | 2,197 | -171.9465 | 7.905 | 298.15 | 0.698 | 13.108 | -3.908 |
F.C.F.N.C.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 87 | 48 | 876 | 573 | -145.97757 | 20.862 | 298.15 | 0.989 | 9.182 | -2.738 |
I.V.Y.P.Y.Y | 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](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 112 | 58 | 3,039 | 1,420 | -174.04279 | 22.513 | 298.15 | 0.601 | 13.496 | -4.024 |
Y.MeW.A.T.MeY.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 116 | 63 | 1,182 | 405 | -185.00583 | 42.873 | 298.15 | 0.4 | 11.516 | -3.433 |
f.T.s.f.f.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 6 | 99 | 53 | 2,026 | 901 | -158.3566 | 30.637 | 298.15 | 0.617 | 11.637 | -3.47 |
F.P.t.C.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 105 | 54 | 6,820 | 3,882 | -161.97477 | 11.48 | 298.15 | 0.799 | 14.092 | -4.201 |
C.T.W.Y.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 54 | 1,515 | 932 | -159.78003 | 12.419 | 298.15 | 0.611 | 10.76 | -3.208 |
MeV.Mew.Mew.F.Meq.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 132 | 67 | 5,257 | 1,334 | -197.45375 | 90.586 | 298.15 | 0.123 | 13.89 | -4.141 |
Y.l.MeC.MeI.S.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 101 | 49 | 4,656 | 1,611 | -152.91936 | 24.006 | 298.15 | 0.605 | 13.348 | -3.98 |
L.MeT.G.W.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 109 | 58 | 4,062 | 1,868 | -173.27946 | 7.865 | 298.15 | 0.995 | 13.758 | -4.102 |
W.Mev.L.w.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 122 | 60 | 6,749 | 1,779 | -180.14571 | 94.641 | 298.15 | 0.057 | 15.694 | -4.679 |
G.W.p.p.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 94 | 47 | 2,519 | 1,214 | -141.92805 | 30.015 | 298.15 | 0.528 | 11.579 | -3.452 |
P.L.A.n.Q.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 81 | 41 | 1,221 | 507 | -130.1373 | 28.227 | 298.15 | 0.4 | 10.4 | -3.101 |
Met.W.Y.S.Q.L | CC(C)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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 109 | 57 | 1,207 | 344 | -174.3756 | 0.646 | 298.15 | 0.286 | 10.98 | -3.274 |
w.w.S.G.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 87 | 50 | 112 | 111 | -148.63916 | 49.281 | 298.15 | 0.842 | 4.228 | -1.261 |
T.N.A.MeA.F.Y | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 6 | 92 | 49 | 2,917 | 1,160 | -149.89971 | 21.719 | 298.15 | 0.966 | 12.659 | -3.774 |
Mew.MeN.W.W.MeY.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 126 | 70 | 4,310 | 1,387 | -202.00263 | 26.791 | 298.15 | 0.584 | 12.593 | -3.754 |
Q.I.I.N.C.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](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 94 | 46 | 1,753 | 793 | -147.95912 | 32.298 | 298.15 | 0.515 | 12.037 | -3.589 |
T.MeW.W.Q.MeI.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 128 | 68 | 2,755 | 782 | -199.77385 | 75.838 | 298.15 | 0.293 | 12.441 | -3.709 |
f.V.S.S.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 94 | 48 | 1,244 | 484 | -146.55882 | 41.517 | 298.15 | 0.342 | 11.411 | -3.402 |
V.Q.MeF.Q.T.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 51 | 2,531 | 433 | -160.507 | 79.132 | 298.15 | 0.294 | 12.311 | -3.671 |
G.F.T.N.V.MeI | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 93 | 46 | 5,907 | 1,806 | -143.59471 | 6.934 | 298.15 | 0.663 | 14.694 | -4.381 |
F.S.T.I.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 99 | 52 | 1,789 | 410 | -158.36256 | 35.683 | 298.15 | 0.49 | 11.609 | -3.461 |
T.F.L.s.F.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 6 | 100 | 50 | 1,922 | 527 | -152.89364 | 72.145 | 298.15 | 0.365 | 11.683 | -3.483 |
F.N.I.Y.F.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 115 | 62 | 1,794 | 436 | -182.86084 | 22.831 | 298.15 | 0.673 | 12.559 | -3.744 |
G.L.y.y.Men.MeF | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 57 | 2,695 | 1,067 | -171.13747 | 22.01 | 298.15 | 0.537 | 12.932 | -3.856 |
P.L.F.Q.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 100 | 49 | 4,147 | 2,219 | -151.27169 | 50.574 | 298.15 | 0.409 | 11.664 | -3.478 |
Y.S.Y.Q.W.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 61 | 1,321 | 1,044 | -183.10266 | 1.075 | 298.15 | 0.86 | 11.891 | -3.545 |
A.V.L.G.I.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 41 | 2,584 | 119 | -130.98526 | 44.571 | 298.15 | 0.33 | 14.742 | -4.395 |
P.Y.I.G.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 82 | 42 | 1,153 | 541 | -130.67161 | 27.323 | 298.15 | 0.59 | 11.023 | -3.287 |
G.W.P.F.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 56 | 624 | 361 | -164.28967 | 7.082 | 298.15 | 0.607 | 10.05 | -2.996 |
Mec.L.L.F.Mew.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 109 | 54 | 6,107 | 1,804 | -162.0836 | 30.856 | 298.15 | 0.599 | 14.517 | -4.328 |
L.F.Y.MeQ.F.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 120 | 62 | 4,185 | 1,743 | -186.2173 | 40.725 | 298.15 | 0.358 | 12.754 | -3.803 |
V.MeA.N.Y.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 6 | 98 | 51 | 3,277 | 1,052 | -156.23546 | 28.269 | 298.15 | 0.54 | 13.034 | -3.886 |
T.C.S.I.G.V | CC[C@H](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(C)C)NC(=O)CNC1=O | 6 | 78 | 38 | 1,184 | 532 | -123.19251 | 74.741 | 298.15 | 0.256 | 10.006 | -2.983 |
C.N.P.P.W.P | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 49 | 1,092 | 1,074 | -147.50274 | 16.215 | 298.15 | 1.506 | 8.663 | -2.583 |
Mew.S.L.C.MeI.MeY | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 114 | 57 | 10,562 | 5,619 | -173.37701 | 18.246 | 298.15 | 0.61 | 14.895 | -4.441 |
N.P.A.C.N.q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 80 | 43 | 142 | 76 | -136.71941 | 66.246 | 298.15 | 0.334 | 4.118 | -1.228 |
L.T.V.C.Y.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 105 | 54 | 4,509 | 1,820 | -163.90018 | 9.816 | 298.15 | 0.718 | 13.557 | -4.042 |
P.MeL.V.Y.MeW.Meq | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 120 | 60 | 6,792 | 2,684 | -181.0616 | 63.791 | 298.15 | 0.302 | 13.869 | -4.135 |
L.A.Q.I.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 90 | 44 | 1,948 | 230 | -140.73038 | 39.387 | 298.15 | 0.335 | 12.845 | -3.83 |
Y.MeF.MeC.MeF.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 111 | 57 | 3,968 | 1,365 | -171.02832 | 39.962 | 298.15 | 0.346 | 12.449 | -3.712 |
I.T.C.L.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 88 | 42 | 3,739 | 2,024 | -134.03132 | 15.336 | 298.15 | 0.668 | 12.782 | -3.811 |
c.S.MeC.F.G.p | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 6 | 77 | 41 | 1,216 | 674 | -126.75251 | 14.503 | 298.15 | 0.767 | 9.965 | -2.971 |
Mey.P.S.P.y.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 105 | 57 | 2,088 | 1,351 | -170.7609 | 3.983 | 298.15 | 0.97 | 12.408 | -3.7 |
MeA.A.N.MeA.G.A | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 67 | 34 | 1,020 | 73 | -108.81293 | 41.804 | 298.15 | 0.196 | 12.841 | -3.829 |
Q.Y.L.T.w.Meq | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 115 | 60 | 3,477 | 810 | -183.14667 | 45.483 | 298.15 | 0.533 | 13.108 | -3.908 |
Y.T.Y.V.Y.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 57 | 1,801 | 865 | -173.68255 | 26.935 | 298.15 | 0.504 | 12.806 | -3.818 |
T.MeQ.Mey.I.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 120 | 60 | 6,027 | 3,106 | -182.97766 | 61.219 | 298.15 | 0.388 | 13.675 | -4.077 |
P.G.T.G.Y.Y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 84 | 46 | 1,622 | 991 | -140.13689 | 8.612 | 298.15 | 0.829 | 11.779 | -3.512 |
T.Q.p.L.p.Q | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 6 | 95 | 47 | 1,272 | 417 | -149.034 | 31.349 | 298.15 | 0.664 | 11.075 | -3.302 |
V.F.N.Q.F.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 50 | 1,095 | 387 | -151.42211 | 32.922 | 298.15 | 0.368 | 10.557 | -3.147 |
I.MeQ.L.G.I.MeF | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 107 | 50 | 5,432 | 1,026 | -155.36205 | 56.087 | 298.15 | 0.237 | 15.057 | -4.489 |
S.y.Met.n.MeV.A | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 6 | 92 | 47 | 2,143 | 297 | -148.57739 | 45.543 | 298.15 | 0.542 | 12.607 | -3.759 |
F.Y.S.I.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 48 | 1,822 | 1,110 | -147.46381 | 17.858 | 298.15 | 0.619 | 11.342 | -3.382 |
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