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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
n.Q.L.F.n.MeV | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 103 | 52 | 3,321 | 852 | -162.03488 | 65.543 | 298.15 | 0.299 | 12.472 | -3.719 |
G.S.T.S.N.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 78 | 43 | 780 | 473 | -136.80351 | 26.568 | 298.15 | 0.728 | 8.63 | -2.573 |
Y.A.W.Y.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 56 | 2,748 | 1,503 | -166.04857 | 42.333 | 298.15 | 0.441 | 11.77 | -3.509 |
A.W.Y.N.T.l | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 102 | 54 | 2,295 | 930 | -163.9794 | 37.905 | 298.15 | 0.486 | 12.718 | -3.792 |
V.F.G.W.N.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 56 | 803 | 200 | -165.30318 | 46.807 | 298.15 | 0.303 | 9.64 | -2.874 |
A.I.Men.A.Q.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 95 | 45 | 4,329 | 882 | -143.80638 | 77.566 | 298.15 | 0.276 | 12.459 | -3.715 |
P.W.S.I.MeQ.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 95 | 49 | 1,995 | 1,226 | -150.32688 | 19.095 | 298.15 | 0.586 | 11.199 | -3.339 |
Men.Y.W.Y.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 6 | 104 | 58 | 1,349 | 616 | -173.44288 | 17.124 | 298.15 | 0.354 | 10.317 | -3.076 |
Mew.Mew.MeA.V.A.S | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 104 | 54 | 1,408 | 186 | -161.1449 | 69.257 | 298.15 | 0.301 | 12.289 | -3.664 |
Met.G.S.i.Mey.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 85 | 43 | 2,015 | 365 | -135.74474 | 48.512 | 298.15 | 0.422 | 11.329 | -3.378 |
W.n.I.MeG.y.Men | 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(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 6 | 105 | 56 | 1,886 | 711 | -169.5765 | 28.198 | 298.15 | 0.334 | 12.455 | -3.713 |
Y.F.Q.N.MeA.L | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 54 | 3,665 | 1,541 | -164.9989 | 17.424 | 298.15 | 0.431 | 13.758 | -4.102 |
W.Y.G.A.MeN.Men | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 96 | 53 | 1,224 | 358 | -160.07407 | 30.352 | 298.15 | 0.372 | 10.779 | -3.214 |
N.T.w.F.P.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 59 | 2,950 | 1,564 | -173.77796 | 24.939 | 298.15 | 0.67 | 11.689 | -3.485 |
Mel.MeQ.V.MeQ.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 111 | 51 | 5,673 | 1,878 | -163.70862 | 80.999 | 298.15 | 0.116 | 14.379 | -4.287 |
a.G.a.s.T.p | C[C@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 6 | 66 | 34 | 1,190 | 475 | -109.43788 | 24.243 | 298.15 | 0.784 | 10.817 | -3.225 |
s.A.MeW.F.F.C | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 99 | 54 | 3,217 | 1,509 | -158.87157 | 15.018 | 298.15 | 1.044 | 12.638 | -3.768 |
A.P.V.V.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 89 | 41 | 3,642 | 635 | -130.70907 | 14.088 | 298.15 | 0.509 | 14.379 | -4.287 |
MeY.Men.L.L.MeV.S | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 109 | 52 | 5,395 | 1,776 | -163.50691 | 38.2 | 298.15 | 0.46 | 12.668 | -3.777 |
V.V.N.V.A.F | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 92 | 45 | 1,541 | 144 | -139.54092 | 72.479 | 298.15 | 0.155 | 13.136 | -3.917 |
G.G.Mel.F.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)N1C | 6 | 98 | 48 | 5,315 | 1,597 | -144.75466 | 59.279 | 298.15 | 0.422 | 13.683 | -4.079 |
Y.Mei.c.Y.A.n | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 99 | 52 | 2,492 | 1,088 | -159.48914 | 26.041 | 298.15 | 0.489 | 13.132 | -3.915 |
N.I.N.P.Q.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 89 | 46 | 587 | 153 | -147.0384 | 38.224 | 298.15 | 0.665 | 8.506 | -2.536 |
T.W.I.T.L.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 104 | 51 | 3,499 | 1,344 | -159.31266 | 68.06 | 298.15 | 0.298 | 12.297 | -3.666 |
C.MeI.Men.Men.C.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](CS)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 89 | 45 | 2,139 | 815 | -144.04777 | 36.888 | 298.15 | 0.507 | 10.799 | -3.22 |
T.L.MeW.P.MeL.c | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 107 | 52 | 2,855 | 721 | -159.75105 | 68.188 | 298.15 | 0.291 | 11.395 | -3.397 |
I.L.A.L.Met.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 100 | 44 | 4,437 | 579 | -141.21948 | 40.515 | 298.15 | 0.254 | 14.424 | -4.3 |
V.V.T.Mes.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 84 | 41 | 1,986 | 620 | -132.77868 | 67.368 | 298.15 | 0.36 | 11.237 | -3.35 |
L.T.N.N.T.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 46 | 1,887 | 169 | -148.78303 | 75.845 | 298.15 | 0.232 | 13.138 | -3.917 |
T.w.I.w.n.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 58 | 1,379 | 717 | -172.97463 | 26.75 | 298.15 | 0.424 | 10.586 | -3.156 |
Q.S.MeS.G.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 79 | 41 | 1,093 | 420 | -132.93647 | 40.149 | 298.15 | 0.429 | 9.799 | -2.922 |
G.I.N.Y.A.N | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 85 | 45 | 588 | 71 | -140.61351 | 29.492 | 298.15 | 0.3 | 11.643 | -3.471 |
Mes.MeW.I.Q.MeW.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 120 | 61 | 7,410 | 2,772 | -183.46627 | 37.108 | 298.15 | 0.406 | 13.59 | -4.052 |
Q.n.n.Q.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 6 | 91 | 47 | 1,292 | 354 | -150.47137 | 36.201 | 298.15 | 0.764 | 11.124 | -3.317 |
c.Q.V.Met.p.MeG | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)CN(C)C(=O)[C@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 85 | 42 | 1,887 | 388 | -134.11791 | 34.567 | 298.15 | 0.412 | 12.096 | -3.607 |
L.V.G.F.N.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 83 | 42 | 1,574 | 458 | -130.0345 | 45.216 | 298.15 | 0.536 | 12.049 | -3.592 |
P.C.Mes.V.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 85 | 41 | 2,453 | 1,296 | -130.86115 | 24.921 | 298.15 | 0.558 | 12.277 | -3.66 |
Y.Q.Q.V.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)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]([C@@H](C)CC)NC1=O | 6 | 109 | 53 | 4,409 | 2,055 | -165.94308 | 63.202 | 298.15 | 0.209 | 13.513 | -4.029 |
C.P.W.V.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 95 | 48 | 2,853 | 1,582 | -147.08188 | 29.687 | 298.15 | 0.498 | 11.452 | -3.414 |
MeF.Y.I.i.W.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=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](Cc2c[nH]c3ccccc23)NC1=O | 6 | 120 | 61 | 4,179 | 2,287 | -181.86901 | 61.951 | 298.15 | 0.34 | 13.263 | -3.954 |
L.P.Mei.MeV.Mec.Q | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 105 | 48 | 8,477 | 2,785 | -152.21562 | 60.979 | 298.15 | 0.274 | 14.518 | -4.329 |
Y.Meq.W.Met.P.P | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 110 | 58 | 4,588 | 2,383 | -174.62165 | 32.314 | 298.15 | 0.702 | 12.021 | -3.584 |
F.T.N.V.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 50 | 1,617 | 286 | -156.43948 | 88.456 | 298.15 | 0.139 | 11.746 | -3.502 |
MeV.S.A.w.F.Q | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 101 | 53 | 2,534 | 819 | -159.89831 | 63.265 | 298.15 | 0.447 | 11.229 | -3.348 |
L.Q.I.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 98 | 45 | 3,451 | 1,205 | -142.6394 | 73.474 | 298.15 | 0.142 | 13.712 | -4.088 |
Q.Y.I.MeC.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 6 | 109 | 57 | 2,253 | 856 | -171.64498 | 10.444 | 298.15 | 0.531 | 12.954 | -3.862 |
Q.MeS.MeA.Mec.F.C | C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 89 | 46 | 3,855 | 1,148 | -143.75165 | 29.498 | 298.15 | 0.74 | 12.629 | -3.765 |
w.C.MeA.A.l.F | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 97 | 50 | 2,591 | 759 | -149.41822 | 13.553 | 298.15 | 0.4 | 11.447 | -3.413 |
A.W.Mey.I.F.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 111 | 59 | 3,598 | 1,393 | -174.80043 | 39.796 | 298.15 | 0.472 | 11.545 | -3.442 |
MeY.I.Q.F.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 123 | 63 | 4,980 | 2,654 | -187.46621 | 44.936 | 298.15 | 0.348 | 13.151 | -3.921 |
MeC.P.Y.Mec.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C1=O | 6 | 93 | 47 | 3,420 | 1,403 | -144.75652 | 15.868 | 298.15 | 0.626 | 12.148 | -3.622 |
S.V.MeI.S.V.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 92 | 42 | 3,925 | 961 | -135.77379 | 12.195 | 298.15 | 0.56 | 13.697 | -4.084 |
L.MeT.p.N.W.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 108 | 56 | 4,455 | 1,730 | -168.39112 | 18.111 | 298.15 | 0.953 | 13.794 | -4.113 |
F.P.Y.L.C.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 50 | 2,024 | 1,293 | -151.15778 | 13.203 | 298.15 | 0.846 | 11.215 | -3.344 |
Q.Meq.Y.A.G.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 96 | 52 | 985 | 359 | -159.57638 | 54.031 | 298.15 | 0.535 | 9.488 | -2.829 |
C.N.Y.MeA.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 92 | 48 | 1,798 | 470 | -150.1909 | 20.648 | 298.15 | 0.38 | 11.785 | -3.514 |
C.C.C.S.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N1 | 6 | 71 | 39 | 1,110 | 973 | -121.49976 | 9.05 | 298.15 | 0.978 | 9.429 | -2.811 |
F.MeQ.MeQ.L.a.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O | 6 | 103 | 51 | 3,142 | 933 | -157.69371 | 57.271 | 298.15 | 0.378 | 12.477 | -3.72 |
P.N.Meq.MeT.W.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 100 | 53 | 2,000 | 669 | -163.24165 | 23.717 | 298.15 | 0.794 | 12.067 | -3.598 |
G.C.i.w.MeF.MeV | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 52 | 5,829 | 2,612 | -155.74659 | 25.886 | 298.15 | 0.75 | 14.458 | -4.311 |
L.N.W.F.t.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 105 | 55 | 2,441 | 1,051 | -165.22756 | 16.669 | 298.15 | 0.599 | 12.183 | -3.632 |
G.T.Mew.MeN.V.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 91 | 47 | 1,713 | 378 | -145.00832 | 64.184 | 298.15 | 0.278 | 10.814 | -3.224 |
C.Q.MeL.W.S.C | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 96 | 50 | 2,578 | 1,728 | -154.66664 | 18.718 | 298.15 | 0.763 | 12.023 | -3.585 |
W.MeN.MeW.Meq.T.f | C[C@@H](O)[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)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 122 | 66 | 2,127 | 908 | -195.3599 | 42.008 | 298.15 | 0.263 | 12.011 | -3.581 |
Q.F.I.T.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 108 | 56 | 1,326 | 229 | -170.30379 | 48.482 | 298.15 | 0.353 | 12.725 | -3.794 |
p.MeY.F.V.L.C | CC(C)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]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 104 | 52 | 4,460 | 2,097 | -157.40976 | 27.587 | 298.15 | 0.839 | 13.682 | -4.079 |
A.G.W.P.t.V | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 85 | 44 | 2,425 | 912 | -134.33718 | 10.878 | 298.15 | 0.555 | 11.508 | -3.431 |
Mei.q.V.F.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 6 | 104 | 49 | 4,511 | 1,053 | -152.1949 | 46.711 | 298.15 | 0.233 | 13.555 | -4.042 |
W.V.T.A.a.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 85 | 44 | 2,508 | 964 | -136.24624 | 5.98 | 298.15 | 0.248 | 12.817 | -3.821 |
MeQ.P.L.V.N.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 94 | 46 | 1,822 | 765 | -146.04345 | 83.935 | 298.15 | 0.214 | 10.809 | -3.223 |
A.F.P.P.Y.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 48 | 1,079 | 552 | -144.54903 | 10.836 | 298.15 | 0.622 | 10.862 | -3.238 |
F.I.MeV.l.MeN.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 111 | 53 | 4,424 | 1,085 | -165.03577 | 76.628 | 298.15 | 0.126 | 13.79 | -4.112 |
V.MeQ.MeQ.T.Y.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 98 | 50 | 3,724 | 1,363 | -157.34265 | 47.629 | 298.15 | 0.422 | 12.543 | -3.74 |
A.Q.a.A.T.MeG | C[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 71 | 36 | 805 | 75 | -116.05282 | 94.803 | 298.15 | 0.09 | 9.654 | -2.878 |
G.N.Mes.N.N.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CO | 6 | 83 | 46 | 76 | 30 | -143.92969 | 85.173 | 298.15 | 0.214 | 4.597 | -1.371 |
C.T.P.W.V.MeA | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 6 | 92 | 47 | 2,920 | 953 | -143.92107 | 20.226 | 298.15 | 0.51 | 11.765 | -3.508 |
Q.C.N.I.Q.T | CC[C@H](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]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 47 | 1,130 | 386 | -151.29029 | 43.864 | 298.15 | 0.622 | 10.113 | -3.015 |
L.G.Y.Men.T.Mev | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 97 | 48 | 3,496 | 915 | -150.84391 | 28.269 | 298.15 | 0.283 | 12 | -3.578 |
Q.S.C.Mes.S.MeA | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 77 | 40 | 1,815 | 832 | -130.58408 | 41.196 | 298.15 | 0.726 | 9.822 | -2.929 |
Y.P.W.N.Mef.W | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 6 | 120 | 67 | 3,791 | 2,162 | -193.25682 | 18.596 | 298.15 | 0.995 | 11.611 | -3.462 |
A.Y.Meq.Mel.MeY.G | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 104 | 53 | 5,282 | 1,415 | -162.57023 | 23.931 | 298.15 | 0.449 | 14.729 | -4.391 |
F.I.P.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 90 | 44 | 2,732 | 1,131 | -136.08983 | 34.137 | 298.15 | 0.47 | 11.903 | -3.549 |
W.Men.Men.f.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)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)NC1=O | 6 | 106 | 57 | 2,821 | 1,168 | -171.71932 | 27.393 | 298.15 | 0.95 | 12.816 | -3.821 |
G.L.Meq.T.C.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 81 | 40 | 1,499 | 517 | -128.7926 | 61.046 | 298.15 | 0.292 | 10.649 | -3.175 |
Mew.V.T.C.MeF.W | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 115 | 61 | 3,871 | 1,128 | -179.28086 | 24.73 | 298.15 | 0.423 | 12.471 | -3.718 |
G.F.C.W.Y.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N1 | 6 | 107 | 61 | 1,026 | 684 | -175.18105 | 14.948 | 298.15 | 0.864 | 9.421 | -2.809 |
G.Mel.T.Q.p.N | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 6 | 88 | 44 | 1,765 | 581 | -140.53456 | 49.898 | 298.15 | 0.525 | 11.492 | -3.426 |
MeT.S.q.L.A.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 91 | 45 | 1,677 | 508 | -145.61207 | 51.397 | 298.15 | 0.336 | 11.578 | -3.452 |
Meq.G.F.A.W.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 92 | 50 | 974 | 306 | -149.5824 | 28.52 | 298.15 | 0.588 | 10.202 | -3.042 |
f.p.Mey.G.G.Y | CN1C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 93 | 51 | 2,131 | 1,069 | -150.95394 | 11.732 | 298.15 | 0.876 | 11.762 | -3.507 |
C.MeG.I.C.MeG.S | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 6 | 72 | 36 | 2,161 | 830 | -116.03623 | 48.916 | 298.15 | 0.523 | 10.781 | -3.214 |
MeV.Q.Y.W.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 116 | 58 | 4,313 | 449 | -175.74899 | 13.63 | 298.15 | 0.429 | 15.76 | -4.699 |
G.N.I.C.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 81 | 40 | 3,379 | 1,834 | -128.78481 | 10.599 | 298.15 | 0.771 | 13.263 | -3.954 |
Q.Q.P.C.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 46 | 2,322 | 1,376 | -145.04196 | 28.456 | 298.15 | 1.011 | 10.25 | -3.056 |
a.S.T.MeL.Met.MeS | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 88 | 42 | 3,726 | 1,248 | -137.56935 | 59.95 | 298.15 | 0.322 | 12.033 | -3.588 |
S.A.Mec.S.V.a | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 6 | 72 | 36 | 2,464 | 1,245 | -116.85578 | 51.398 | 298.15 | 0.702 | 10.22 | -3.047 |
Met.L.i.S.MeQ.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 97 | 46 | 3,373 | 630 | -148.69029 | 88.459 | 298.15 | 0.109 | 14.049 | -4.189 |
T.a.L.c.P.G | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 6 | 75 | 37 | 1,452 | 584 | -118.12428 | 8.41 | 298.15 | 0.393 | 12.367 | -3.687 |
Mey.Q.S.T.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 50 | 469 | 99 | -159.14305 | 75.181 | 298.15 | 0.352 | 6.842 | -2.04 |
A.Mes.C.L.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 89 | 41 | 4,266 | 1,302 | -131.79406 | 33.848 | 298.15 | 0.533 | 14.015 | -4.179 |
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