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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeF.MeF.Mes.T.Mec | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 88 | 45 | 5,978 | 2,149 | -136.95857 | 22.989 | 298.15 | 0.621 | 14.293 | -4.262 |
F.A.F.p.MeA | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 40 | 1,721 | 430 | -118.24999 | 33.582 | 298.15 | 0.663 | 12.519 | -3.732 |
I.T.P.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 37 | 2,450 | 610 | -117.87064 | 40.844 | 298.15 | 0.383 | 13.281 | -3.96 |
MeS.I.V.w.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 3,882 | 1,879 | -129.73888 | 32.677 | 298.15 | 0.455 | 11.51 | -3.432 |
Mev.S.T.S.S | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 66 | 33 | 872 | 244 | -108.9048 | 65.095 | 298.15 | 0.228 | 9.221 | -2.749 |
S.V.V.Y.Mew | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 91 | 47 | 2,886 | 1,307 | -141.47602 | 23.063 | 298.15 | 0.676 | 12.905 | -3.848 |
C.W.MeT.F.s | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 83 | 45 | 1,154 | 562 | -135.21143 | 19.643 | 298.15 | 0.421 | 9.577 | -2.855 |
A.MeG.MeC.A.F | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 64 | 33 | 2,017 | 389 | -101.27969 | 29.392 | 298.15 | 0.175 | 13.419 | -4.001 |
MeV.MeS.MeV.MeN.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 5 | 88 | 40 | 3,870 | 326 | -128.53167 | 59.376 | 298.15 | 0.327 | 14.036 | -4.185 |
Q.C.S.t.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 36 | 1,270 | 525 | -116.85473 | 36.51 | 298.15 | 0.661 | 10.055 | -2.998 |
P.MeY.A.C.s | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 37 | 2,086 | 1,028 | -114.74719 | 14.612 | 298.15 | 0.877 | 11.697 | -3.487 |
Y.F.Q.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 51 | 3,032 | 1,934 | -151.96325 | 30.329 | 298.15 | 0.752 | 11.925 | -3.555 |
W.Q.Q.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 621 | 406 | -153.57004 | 44.646 | 298.15 | 0.459 | 8.517 | -2.539 |
Q.I.A.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 77 | 40 | 1,410 | 580 | -121.7742 | 37.633 | 298.15 | 0.515 | 10.216 | -3.046 |
T.MeS.Y.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 77 | 41 | 1,327 | 778 | -129.48531 | 17.98 | 298.15 | 0.498 | 9.652 | -2.878 |
S.W.L.MeV.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 94 | 48 | 3,586 | 1,795 | -144.64132 | 27.72 | 298.15 | 0.597 | 12.951 | -3.861 |
C.c.C.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 57 | 31 | 876 | 856 | -99.38164 | 16.661 | 298.15 | 1.366 | 9.456 | -2.819 |
MeG.MeC.p.C.MeC | CN1CC(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CS)C1=O | 5 | 63 | 32 | 2,589 | 1,023 | -101.37498 | 13.859 | 298.15 | 0.824 | 12.812 | -3.82 |
N.G.Y.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 38 | 1,029 | 655 | -118.2697 | 25.924 | 298.15 | 1.154 | 10.109 | -3.014 |
I.P.n.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 1,137 | 570 | -121.35957 | 18.638 | 298.15 | 0.571 | 9.616 | -2.867 |
F.f.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 80 | 41 | 1,614 | 663 | -121.41603 | 28.257 | 298.15 | 0.663 | 11.125 | -3.317 |
I.W.Mew.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 103 | 53 | 2,446 | 655 | -157.07497 | 53.926 | 298.15 | 0.366 | 11.875 | -3.54 |
V.Men.Y.Y.W | CC(C)[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](CC(N)=O)N(C)C1=O | 5 | 99 | 54 | 3,694 | 2,335 | -159.70539 | 33.22 | 298.15 | 0.528 | 11.332 | -3.379 |
V.G.C.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 64 | 31 | 6,011 | 3,333 | -99.13473 | 10.046 | 298.15 | 1.083 | 13.82 | -4.121 |
N.L.C.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 2,079 | 1,386 | -131.01673 | 11.305 | 298.15 | 0.786 | 11.535 | -3.439 |
G.MeC.P.MeN.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)CNC1=O | 5 | 68 | 34 | 3,077 | 796 | -107.70584 | 19.243 | 298.15 | 0.616 | 12.805 | -3.818 |
G.W.L.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 86 | 43 | 2,750 | 1,164 | -131.2712 | 18.606 | 298.15 | 0.413 | 13.451 | -4.01 |
N.G.Y.MeG.N | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 5 | 66 | 37 | 969 | 506 | -115.10402 | 31.937 | 298.15 | 0.713 | 8.214 | -2.449 |
P.S.S.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 35 | 880 | 404 | -112.59389 | 48.787 | 298.15 | 0.762 | 8.345 | -2.488 |
L.w.Meq.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 49 | 1,537 | 448 | -150.60383 | 11.037 | 298.15 | 0.724 | 13.348 | -3.98 |
V.L.p.F.Mel | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 91 | 42 | 8,056 | 3,153 | -128.69655 | 24.691 | 298.15 | 0.632 | 14.872 | -4.434 |
T.W.Y.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 85 | 45 | 1,604 | 894 | -135.14424 | 16.117 | 298.15 | 0.596 | 11.761 | -3.507 |
S.Mes.MeT.y.MeW | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 90 | 48 | 4,249 | 1,868 | -146.4354 | 6.993 | 298.15 | 0.653 | 13.212 | -3.939 |
T.MeT.G.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 64 | 31 | 807 | 86 | -100.78027 | 41.662 | 298.15 | 0.356 | 10.695 | -3.189 |
Meq.MeV.Y.N.C | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 85 | 44 | 2,261 | 973 | -137.3487 | 36.711 | 298.15 | 0.477 | 11.512 | -3.432 |
S.T.P.MeI.l | CC[C@H](C)[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 80 | 37 | 3,078 | 603 | -118.76293 | 37.839 | 298.15 | 0.551 | 13.23 | -3.945 |
Mei.I.P.A.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 79 | 36 | 4,224 | 160 | -112.79289 | 50.919 | 298.15 | 0.509 | 13.659 | -4.072 |
T.I.T.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 37 | 5,631 | 1,652 | -119.78033 | 11.921 | 298.15 | 0.872 | 14.458 | -4.311 |
F.L.q.A.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 88 | 42 | 2,892 | 637 | -129.8668 | 43.697 | 298.15 | 0.237 | 13.746 | -4.098 |
P.I.W.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 3,083 | 1,169 | -136.59857 | 29.489 | 298.15 | 0.587 | 12.685 | -3.782 |
L.F.MeQ.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)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 46 | 1,728 | 159 | -143.59928 | 41.368 | 298.15 | 0.329 | 12.833 | -3.826 |
G.S.MeS.MeN.P | CN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CO | 5 | 63 | 33 | 659 | 231 | -106.25258 | 60.767 | 298.15 | 0.679 | 7.631 | -2.275 |
W.C.S.Mew.Mew | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 100 | 56 | 820 | 285 | -161.51925 | 29.48 | 298.15 | 0.378 | 8.057 | -2.402 |
P.Y.F.Mew.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 57 | 5,287 | 3,167 | -163.91989 | 1.057 | 298.15 | 1.146 | 15.063 | -4.491 |
N.Q.S.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 39 | 313 | 152 | -126.60414 | 40.524 | 298.15 | 0.966 | 7.217 | -2.152 |
F.F.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 76 | 39 | 1,928 | 462 | -116.09151 | 59.211 | 298.15 | 0.46 | 11.713 | -3.492 |
Mel.a.q.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 92 | 45 | 7,478 | 3,380 | -137.61027 | 21.962 | 298.15 | 0.552 | 13.64 | -4.067 |
A.I.W.P.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 40 | 1,230 | 515 | -120.68533 | 36.901 | 298.15 | 0.597 | 10.028 | -2.99 |
W.I.A.G.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 71 | 37 | 837 | 376 | -113.00624 | 39.705 | 298.15 | 0.503 | 10.066 | -3.001 |
T.L.P.N.S | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 1,161 | 469 | -115.7621 | 22.412 | 298.15 | 0.501 | 10.789 | -3.217 |
T.S.L.F.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 47 | 4,091 | 2,263 | -141.4633 | 22.442 | 298.15 | 0.559 | 12.861 | -3.835 |
C.L.N.A.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 827 | 343 | -125.02264 | 35.327 | 298.15 | 0.421 | 10.021 | -2.988 |
t.n.MeF.S.n | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 76 | 41 | 810 | 349 | -128.65818 | 18.993 | 298.15 | 0.573 | 9.585 | -2.858 |
P.MeV.N.l.MeY | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 90 | 44 | 6,196 | 1,355 | -136.09759 | 5.064 | 298.15 | 0.684 | 15.214 | -4.536 |
T.L.Y.i.Mec | 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@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 87 | 42 | 5,811 | 2,646 | -131.59459 | 21.895 | 298.15 | 0.62 | 13.84 | -4.126 |
G.y.a.S.MeS | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 5 | 63 | 34 | 745 | 203 | -107.07205 | 27.653 | 298.15 | 0.222 | 8.54 | -2.546 |
C.Men.MeQ.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 81 | 40 | 1,850 | 978 | -126.87097 | 55.27 | 298.15 | 0.428 | 10.959 | -3.267 |
n.t.n.Men.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 1,984 | 604 | -128.87119 | 15.589 | 298.15 | 0.511 | 12.396 | -3.696 |
G.P.Q.P.G | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 59 | 31 | 17 | 17 | -97.12676 | 62.725 | 298.15 | 0.313 | 1.977 | -0.589 |
N.S.MeN.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 1,293 | 527 | -138.66917 | 26.966 | 298.15 | 0.509 | 10.856 | -3.237 |
I.L.Mef.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 99 | 44 | 9,345 | 3,069 | -136.03405 | 29.799 | 298.15 | 0.579 | 15.077 | -4.495 |
N.S.C.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 39 | 1,789 | 1,104 | -121.33895 | 25.168 | 298.15 | 0.808 | 10.209 | -3.044 |
Mei.A.L.MeQ.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 90 | 40 | 6,373 | 1,399 | -127.64053 | 54.989 | 298.15 | 0.274 | 12.947 | -3.86 |
Mei.T.Met.F.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 92 | 43 | 7,414 | 2,598 | -134.66705 | 14.677 | 298.15 | 0.58 | 14.014 | -4.178 |
MeL.F.G.Q.Q | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 42 | 1,086 | 264 | -130.03179 | 39.152 | 298.15 | 0.522 | 10.496 | -3.129 |
P.c.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 2,528 | 1,538 | -116.18446 | 7.252 | 298.15 | 0.788 | 12.43 | -3.706 |
MeV.W.y.F.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 103 | 53 | 4,626 | 1,156 | -155.46731 | 29.435 | 298.15 | 0.413 | 14.554 | -4.339 |
G.MeQ.Q.Q.Y | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 82 | 44 | 141 | 48 | -137.44492 | 69.78 | 298.15 | 0.473 | 5.859 | -1.747 |
S.V.L.I.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](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 84 | 37 | 3,854 | 1,436 | -118.87685 | 55.813 | 298.15 | 0.426 | 13.309 | -3.968 |
G.S.Mei.L.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 34 | 3,272 | 1,029 | -109.37522 | 21.736 | 298.15 | 0.544 | 11.793 | -3.516 |
N.W.P.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 85 | 44 | 1,543 | 678 | -134.33084 | 60.032 | 298.15 | 0.475 | 9.152 | -2.729 |
P.F.V.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 79 | 38 | 2,033 | 336 | -116.02441 | 62.941 | 298.15 | 0.49 | 12.377 | -3.69 |
N.N.G.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 36 | 333 | 125 | -115.30245 | 16.588 | 298.15 | 0.482 | 9.551 | -2.848 |
f.N.f.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 79 | 44 | 376 | 197 | -132.3358 | 47.89 | 298.15 | 0.571 | 6.13 | -1.828 |
S.L.P.Q.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 34 | 863 | 459 | -108.52791 | 45.78 | 298.15 | 0.6 | 7.927 | -2.363 |
S.F.C.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 2,166 | 1,173 | -127.47759 | 14.83 | 298.15 | 0.7 | 11.517 | -3.434 |
F.i.MeT.s.Mew | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 94 | 48 | 7,352 | 2,780 | -144.62644 | 20.797 | 298.15 | 0.711 | 14.71 | -4.386 |
Mew.I.G.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 5 | 74 | 39 | 681 | 203 | -118.60616 | 20.696 | 298.15 | 0.321 | 10.596 | -3.159 |
I.F.P.C.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 38 | 1,591 | 657 | -117.00232 | 10.682 | 298.15 | 0.617 | 11.89 | -3.545 |
A.V.p.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 66 | 31 | 2,469 | 650 | -97.97141 | 19.555 | 298.15 | 0.697 | 13.242 | -3.948 |
V.C.G.A.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 58 | 29 | 3,236 | 1,176 | -92.80334 | 31.37 | 298.15 | 0.808 | 12.277 | -3.66 |
Mec.V.n.P.N | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 1,201 | 629 | -117.38047 | 63.267 | 298.15 | 0.61 | 8.802 | -2.624 |
S.G.N.Met.T | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 63 | 33 | 750 | 237 | -108.17242 | 53.543 | 298.15 | 0.534 | 8.772 | -2.615 |
I.a.MeL.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 42 | 8,729 | 3,676 | -130.61291 | 13.913 | 298.15 | 0.724 | 14.991 | -4.47 |
Q.I.P.a.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 35 | 1,729 | 534 | -111.6958 | 41.524 | 298.15 | 0.7 | 10.043 | -2.994 |
Q.Mes.Q.C.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CO | 5 | 70 | 37 | 833 | 512 | -119.36356 | 14.229 | 298.15 | 0.889 | 9.038 | -2.695 |
MeN.S.f.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 83 | 41 | 5,599 | 2,302 | -127.59431 | 45.688 | 298.15 | 0.523 | 12.643 | -3.769 |
A.Y.w.A.MeS | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 43 | 2,409 | 997 | -128.80942 | 15.289 | 298.15 | 0.76 | 13.032 | -3.885 |
i.n.Mec.MeV.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 77 | 37 | 2,828 | 656 | -118.30248 | 11.487 | 298.15 | 0.42 | 13.391 | -3.992 |
I.V.N.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 39 | 5,674 | 2,099 | -124.47407 | 39.205 | 298.15 | 0.514 | 14.168 | -4.224 |
G.Met.L.Y.Q | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 1,331 | 405 | -128.51262 | 48.269 | 298.15 | 0.297 | 10.731 | -3.2 |
G.P.S.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 75 | 38 | 2,805 | 1,291 | -117.83257 | 8.806 | 298.15 | 0.467 | 13.07 | -3.897 |
MeT.Mec.MeT.Q.Men | C[C@@H](O)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 5 | 82 | 41 | 2,421 | 872 | -132.84553 | 29.137 | 298.15 | 0.507 | 12.036 | -3.588 |
i.N.w.Mey.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 105 | 57 | 3,987 | 2,512 | -166.54026 | 15.44 | 298.15 | 0.511 | 12.48 | -3.721 |
MeF.a.T.V.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 45 | 1,490 | 389 | -134.23833 | 39.26 | 298.15 | 0.564 | 12.57 | -3.748 |
P.F.I.l.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 5 | 86 | 41 | 2,414 | 705 | -124.51994 | 20.301 | 298.15 | 0.538 | 13.29 | -3.962 |
MeC.S.F.F.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1CS | 5 | 82 | 44 | 1,703 | 939 | -133.06319 | 14.391 | 298.15 | 1.003 | 11.34 | -3.381 |
F.T.C.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 66 | 35 | 1,417 | 843 | -109.41074 | 18.687 | 298.15 | 0.763 | 10.648 | -3.175 |
T.Q.Y.P.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 49 | 1,743 | 1,241 | -146.9654 | 13.767 | 298.15 | 1.242 | 10.854 | -3.236 |
N.Q.F.Y.MeN | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 89 | 49 | 1,459 | 715 | -149.16003 | 9.704 | 298.15 | 0.585 | 10.958 | -3.267 |
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