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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
i.Y.G.i.F.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 51 | 2,638 | 541 | -155.1731 | 75.354 | 298.15 | 0.186 | 14.039 | -4.186 |
MeC.L.S.C.w.w | CC(C)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](CS)NC(=O)[C@H](CO)NC1=O | 6 | 103 | 55 | 1,770 | 1,045 | -164.47139 | 43.697 | 298.15 | 0.665 | 10.415 | -3.105 |
S.C.T.C.A.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 78 | 42 | 903 | 526 | -132.73611 | 14.782 | 298.15 | 0.727 | 10.098 | -3.011 |
N.S.Mes.Y.Y.N | CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 6 | 95 | 53 | 1,452 | 832 | -164.53207 | 20.555 | 298.15 | 0.683 | 10.787 | -3.216 |
T.s.y.W.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 6 | 98 | 54 | 987 | 709 | -165.7745 | 21.666 | 298.15 | 1.222 | 9.313 | -2.777 |
MeG.A.Q.c.P.F | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 82 | 43 | 1,265 | 503 | -132.27595 | 18.562 | 298.15 | 0.555 | 10.945 | -3.263 |
S.N.T.V.G.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 79 | 41 | 611 | 122 | -132.94305 | 52.555 | 298.15 | 0.38 | 9.097 | -2.712 |
l.Mev.F.MeI.C.Mev | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 110 | 50 | 7,744 | 1,877 | -155.27962 | 21.076 | 298.15 | 0.482 | 14.26 | -4.252 |
W.F.P.L.N.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 107 | 55 | 3,395 | 1,365 | -164.32494 | 26.142 | 298.15 | 0.507 | 12.959 | -3.864 |
I.I.F.A.L.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 101 | 47 | 6,423 | 1,823 | -144.70158 | 22.624 | 298.15 | 0.396 | 14.66 | -4.371 |
MeY.N.C.Mec.MeY.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 101 | 54 | 2,836 | 983 | -166.80586 | 26.657 | 298.15 | 0.738 | 12.734 | -3.797 |
I.Mei.MeN.MeN.W.C | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 110 | 55 | 3,749 | 1,172 | -169.68124 | 45.715 | 298.15 | 0.576 | 12.569 | -3.747 |
MeG.A.y.Y.q.F | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 54 | 1,921 | 638 | -161.63569 | 9.896 | 298.15 | 0.684 | 12.931 | -3.855 |
s.s.Q.G.MeQ.S | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(N)=O | 6 | 77 | 41 | 370 | 172 | -133.83139 | 42.696 | 298.15 | 0.966 | 7.111 | -2.12 |
S.Mec.W.Mec.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 6 | 96 | 49 | 4,237 | 2,484 | -151.41356 | 12.988 | 298.15 | 0.869 | 12.707 | -3.789 |
I.G.Mev.V.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC1=O | 6 | 99 | 43 | 8,086 | 2,246 | -137.14709 | 24.095 | 298.15 | 0.511 | 14.633 | -4.363 |
I.A.T.Mev.t.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=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](C)NC1=O | 6 | 87 | 41 | 3,295 | 893 | -133.5123 | 33.807 | 298.15 | 0.426 | 13.32 | -3.971 |
W.W.F.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 58 | 2,308 | 983 | -169.70018 | 26.403 | 298.15 | 0.446 | 12.164 | -3.627 |
Meq.Meq.Y.MeC.C.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 6 | 106 | 56 | 3,031 | 1,529 | -171.48354 | 25.055 | 298.15 | 0.658 | 11.497 | -3.428 |
S.F.A.N.W.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 51 | 1,199 | 573 | -154.46383 | 1.596 | 298.15 | 1.021 | 11.643 | -3.471 |
G.S.A.L.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 84 | 43 | 1,431 | 512 | -134.10177 | 38.301 | 298.15 | 0.512 | 10.441 | -3.113 |
V.G.C.P.W.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 96 | 52 | 604 | 379 | -152.98087 | 31.867 | 298.15 | 0.698 | 8.974 | -2.676 |
Q.N.MeG.P.G.S | CN1CC(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C1=O | 6 | 73 | 39 | 159 | 88 | -124.69761 | 38.954 | 298.15 | 0.626 | 6.156 | -1.835 |
L.Y.MeW.S.F.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 112 | 59 | 3,717 | 1,799 | -176.43378 | 29.72 | 298.15 | 0.909 | 12.173 | -3.629 |
P.P.I.Mew.A.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 111 | 57 | 7,865 | 3,142 | -167.72248 | 0.727 | 298.15 | 1.051 | 14.681 | -4.377 |
Mes.F.P.A.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 85 | 43 | 2,404 | 636 | -133.00852 | 40.596 | 298.15 | 0.544 | 11.741 | -3.5 |
P.Q.P.V.G.N | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 82 | 42 | 988 | 380 | -132.292 | 19.602 | 298.15 | 0.765 | 10.167 | -3.031 |
C.W.Y.MeQ.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 114 | 58 | 6,517 | 4,104 | -175.82584 | 50.437 | 298.15 | 0.416 | 13.405 | -3.997 |
G.T.N.N.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 83 | 46 | 375 | 166 | -142.00879 | 32.412 | 298.15 | 0.512 | 8.32 | -2.481 |
V.W.A.T.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 99 | 48 | 2,739 | 782 | -148.01789 | 80.682 | 298.15 | 0.206 | 12.766 | -3.806 |
Q.I.S.G.Mef.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 93 | 46 | 3,196 | 1,321 | -143.59582 | 12.302 | 298.15 | 0.572 | 11.454 | -3.415 |
V.MeG.S.G.N.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 6 | 82 | 43 | 1,652 | 579 | -135.00263 | 30.877 | 298.15 | 0.612 | 11.806 | -3.52 |
I.G.Y.F.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 93 | 47 | 2,066 | 667 | -142.50027 | 22.528 | 298.15 | 0.445 | 13.429 | -4.004 |
S.V.Y.I.V.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 94 | 46 | 4,513 | 1,351 | -144.42675 | 37.437 | 298.15 | 0.696 | 13.289 | -3.962 |
C.S.MeF.V.Q.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 45 | 3,171 | 1,381 | -140.51207 | 0.332 | 298.15 | 0.523 | 13.096 | -3.904 |
MeN.N.N.Q.P.MeN | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 6 | 93 | 50 | 1,612 | 628 | -159.11897 | 27.22 | 298.15 | 0.878 | 9.891 | -2.949 |
L.V.G.Q.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 84 | 41 | 1,787 | 582 | -132.77876 | 39.547 | 298.15 | 0.319 | 12.59 | -3.754 |
s.G.C.y.y.W | O=C1CNC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 6 | 95 | 54 | 850 | 709 | -160.69007 | 27.666 | 298.15 | 0.908 | 8.351 | -2.49 |
C.Mev.f.MeI.N.MeT | CC[C@H](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](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 6 | 103 | 50 | 5,939 | 1,524 | -156.34151 | 8.346 | 298.15 | 0.758 | 14.934 | -4.453 |
MeN.MeN.I.MeC.MeC.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C1=O | 6 | 92 | 46 | 4,133 | 1,508 | -148.02451 | 49.276 | 298.15 | 0.43 | 12.788 | -3.813 |
Q.G.MeQ.l.MeQ.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 102 | 49 | 2,996 | 681 | -156.63691 | 82.498 | 298.15 | 0.084 | 13.353 | -3.981 |
G.L.L.Met.C.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 87 | 42 | 2,628 | 955 | -135.12563 | 26.49 | 298.15 | 0.421 | 12.599 | -3.756 |
S.MeC.S.N.Q.G | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CS | 6 | 74 | 40 | 213 | 94 | -129.84815 | 41.351 | 298.15 | 0.694 | 6.261 | -1.867 |
a.A.P.F.a.G | C[C@@H]1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 71 | 37 | 988 | 292 | -113.02682 | 24.087 | 298.15 | 0.506 | 11.211 | -3.342 |
C.W.S.T.Met.T | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 91 | 48 | 2,126 | 912 | -150.79185 | 33.118 | 298.15 | 0.519 | 11.047 | -3.294 |
A.G.t.G.V.Y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 75 | 39 | 1,151 | 251 | -122.18273 | 24.977 | 298.15 | 0.589 | 11.12 | -3.315 |
G.F.W.I.V.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 107 | 56 | 2,310 | 847 | -165.13575 | 27.383 | 298.15 | 0.5 | 12.44 | -3.709 |
L.G.S.c.Men.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 76 | 39 | 2,111 | 1,279 | -126.51858 | 25.546 | 298.15 | 0.77 | 10.049 | -2.996 |
L.S.G.MeW.a.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 88 | 46 | 995 | 310 | -141.84449 | 44.424 | 298.15 | 0.306 | 10.63 | -3.169 |
Mey.W.Mei.C.V.q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 114 | 58 | 3,950 | 1,810 | -175.82311 | 72.018 | 298.15 | 0.243 | 12.431 | -3.706 |
A.s.MeT.Men.G.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)NC1=O | 6 | 76 | 39 | 1,275 | 306 | -125.42972 | 36.443 | 298.15 | 0.519 | 11.066 | -3.299 |
MeT.F.a.MeL.Q.Mew | CC(C)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N1C | 6 | 113 | 57 | 4,628 | 1,525 | -172.56626 | 65.247 | 298.15 | 0.428 | 12.779 | -3.81 |
C.W.C.W.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 91 | 52 | 359 | 357 | -154.23471 | 31.235 | 298.15 | 1.274 | 6.581 | -1.962 |
Mey.P.Mey.L.MeS.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 6 | 109 | 55 | 4,106 | 1,088 | -169.53398 | 18.972 | 298.15 | 0.626 | 12.768 | -3.807 |
Mey.L.p.T.Y.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 6 | 106 | 55 | 2,214 | 996 | -168.80786 | 32.462 | 298.15 | 0.611 | 11.967 | -3.568 |
C.MeN.Mes.W.G.MeY | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 6 | 97 | 53 | 3,286 | 1,374 | -160.88499 | 6.267 | 298.15 | 0.74 | 13.075 | -3.898 |
F.Q.N.G.A.Q | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 85 | 46 | 281 | 140 | -143.03397 | 42.321 | 298.15 | 0.458 | 6.804 | -2.028 |
MeY.W.MeI.Mei.C.s | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 114 | 57 | 7,552 | 2,612 | -173.38568 | 43.675 | 298.15 | 0.635 | 12.725 | -3.794 |
C.P.C.w.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 91 | 49 | 1,352 | 1,281 | -148.59398 | 5.14 | 298.15 | 1.279 | 10.183 | -3.036 |
MeI.Mei.L.P.Mec.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 105 | 47 | 10,760 | 3,997 | -147.86997 | 8.495 | 298.15 | 0.658 | 15.675 | -4.673 |
L.C.W.I.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 101 | 51 | 3,226 | 1,842 | -157.7593 | 48.528 | 298.15 | 0.342 | 12.337 | -3.678 |
n.y.F.I.V.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=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](C(C)C)NC1=O | 6 | 104 | 53 | 3,099 | 871 | -162.57236 | 0.46 | 298.15 | 0.615 | 12.755 | -3.803 |
w.n.Y.q.Y.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 63 | 1,111 | 532 | -188.54646 | 23.251 | 298.15 | 0.366 | 11.561 | -3.447 |
MeV.Q.MeS.s.s.MeT | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 89 | 44 | 2,282 | 754 | -144.0643 | 62.994 | 298.15 | 0.208 | 11.237 | -3.35 |
MeL.I.W.A.MeV.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 51 | 6,840 | 1,228 | -155.59856 | 49.178 | 298.15 | 0.519 | 14.032 | -4.184 |
Mew.f.Mew.Mew.c.C | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 123 | 68 | 3,542 | 1,753 | -194.75719 | 41.97 | 298.15 | 0.623 | 11.496 | -3.428 |
s.Y.I.W.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)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 | 106 | 57 | 2,666 | 1,691 | -170.0941 | 13.388 | 298.15 | 0.66 | 12.048 | -3.592 |
I.Q.Mec.V.MeN.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 102 | 48 | 2,731 | 837 | -153.39348 | 63.914 | 298.15 | 0.226 | 12.123 | -3.615 |
N.S.c.c.N.Meq | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 6 | 81 | 44 | 750 | 492 | -141.86312 | 21.513 | 298.15 | 1.175 | 9.174 | -2.735 |
N.Q.Y.V.N.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 53 | 990 | 439 | -166.27241 | 22.764 | 298.15 | 0.493 | 10.331 | -3.08 |
L.T.S.G.T.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 85 | 42 | 1,207 | 535 | -136.84161 | 31.71 | 298.15 | 0.308 | 11.378 | -3.392 |
Q.F.F.l.S.Y | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 108 | 57 | 2,476 | 575 | -171.12533 | 16.256 | 298.15 | 0.697 | 13.115 | -3.91 |
Q.P.G.Mey.F.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 96 | 51 | 1,847 | 751 | -155.22639 | 43.875 | 298.15 | 0.707 | 10.394 | -3.099 |
G.MeY.T.L.p.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C1=O | 6 | 94 | 46 | 4,175 | 2,036 | -143.34114 | 44.993 | 298.15 | 0.613 | 12.641 | -3.769 |
S.I.F.N.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 50 | 1,975 | 692 | -156.42914 | 23.717 | 298.15 | 0.428 | 13.022 | -3.882 |
S.V.F.Mew.C.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 51 | 4,281 | 2,153 | -153.55859 | 10.352 | 298.15 | 1.191 | 13.431 | -4.004 |
Mev.Mec.n.MeN.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 97 | 47 | 3,734 | 435 | -151.13061 | 28.467 | 298.15 | 0.493 | 14.087 | -4.2 |
L.N.P.A.n.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 82 | 42 | 1,700 | 775 | -133.38678 | 29.758 | 298.15 | 0.654 | 10.741 | -3.202 |
q.F.S.Q.n.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 93 | 50 | 973 | 559 | -157.5005 | 19.05 | 298.15 | 0.755 | 9.386 | -2.799 |
Y.V.C.L.A.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 97 | 49 | 4,270 | 1,510 | -148.91979 | 18.78 | 298.15 | 0.723 | 14.282 | -4.258 |
P.A.Mev.V.F.S | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 44 | 1,269 | 262 | -136.09521 | 68.582 | 298.15 | 0.134 | 12.174 | -3.63 |
Q.A.y.n.T.MeN | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 50 | 789 | 242 | -157.51311 | 87.013 | 298.15 | 0.217 | 7.695 | -2.294 |
L.T.S.P.MeA.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 88 | 43 | 1,344 | 414 | -138.10387 | 39.991 | 298.15 | 0.463 | 11.367 | -3.389 |
t.S.y.F.G.W | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 97 | 54 | 1,247 | 848 | -160.59939 | 23.202 | 298.15 | 0.792 | 10.129 | -3.02 |
q.T.C.q.P.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 94 | 50 | 959 | 641 | -156.42331 | 10.69 | 298.15 | 0.816 | 9.93 | -2.961 |
F.C.I.MeQ.V.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 100 | 50 | 2,538 | 1,236 | -155.6085 | 61.213 | 298.15 | 0.359 | 12.006 | -3.58 |
S.I.S.I.MeN.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 44 | 3,611 | 1,599 | -143.16624 | 10.244 | 298.15 | 0.622 | 13.084 | -3.901 |
I.C.V.F.y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 103 | 51 | 3,302 | 808 | -155.256 | 34.885 | 298.15 | 0.383 | 12.595 | -3.755 |
MeA.S.MeA.Mef.Mef.P | C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 97 | 49 | 6,008 | 582 | -147.80604 | 46.154 | 298.15 | 0.42 | 13.617 | -4.06 |
MeW.G.G.W.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 98 | 52 | 1,765 | 709 | -154.80889 | 20.45 | 298.15 | 0.286 | 11.331 | -3.378 |
C.A.Y.P.P.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 81 | 43 | 861 | 478 | -132.91288 | 13.898 | 298.15 | 0.787 | 9.752 | -2.908 |
t.T.t.F.i.Mev | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 100 | 48 | 4,172 | 1,284 | -151.57203 | 29.545 | 298.15 | 0.478 | 12.627 | -3.765 |
A.A.W.P.W.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 92 | 50 | 1,086 | 272 | -146.57672 | 30.898 | 298.15 | 0.53 | 10.652 | -3.176 |
T.G.F.P.G.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 76 | 41 | 881 | 485 | -126.75335 | 13.277 | 298.15 | 0.653 | 9.76 | -2.91 |
Y.I.T.MeY.MeY.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 118 | 60 | 5,424 | 1,197 | -182.28217 | 17.881 | 298.15 | 0.569 | 14.4 | -4.293 |
P.C.Y.F.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 96 | 50 | 6,030 | 3,712 | -151.1525 | 1.803 | 298.15 | 0.944 | 14.331 | -4.273 |
L.F.P.Y.MeN.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 111 | 57 | 4,554 | 1,849 | -173.4904 | 34.1 | 298.15 | 0.591 | 13.179 | -3.929 |
Q.MeC.I.W.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 52 | 2,823 | 1,367 | -160.1104 | 46.511 | 298.15 | 0.325 | 12.308 | -3.67 |
N.N.S.L.T.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 49 | 1,520 | 722 | -155.07302 | 14.707 | 298.15 | 0.507 | 11.819 | -3.524 |
T.A.Y.N.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 51 | 3,036 | 830 | -156.23833 | 15.465 | 298.15 | 0.668 | 12.488 | -3.723 |
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