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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.C.S.P.p | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 35 | 475 | 474 | -110.76934 | 16.422 | 298.15 | 0.965 | 6.824 | -2.034 |
Y.Y.I.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 54 | 2,325 | 1,621 | -159.70422 | 15.08 | 298.15 | 0.735 | 11.704 | -3.49 |
Y.I.F.C.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](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 3,704 | 2,246 | -136.23972 | 9.231 | 298.15 | 1.108 | 12.809 | -3.819 |
P.I.T.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 34 | 1,184 | 98 | -108.37512 | 46.361 | 298.15 | 0.297 | 12.619 | -3.762 |
Mew.MeY.A.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 94 | 48 | 4,559 | 560 | -142.73395 | 30.304 | 298.15 | 0.519 | 14.509 | -4.326 |
Y.L.G.W.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 87 | 45 | 4,570 | 2,636 | -134.24061 | 12.025 | 298.15 | 0.824 | 14.386 | -4.289 |
W.P.A.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 44 | 6,395 | 2,848 | -133.43061 | 32.972 | 298.15 | 0.738 | 12.832 | -3.826 |
MeF.MeQ.Mey.L.N | CC(C)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](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 100 | 51 | 4,726 | 1,058 | -155.32244 | 13.653 | 298.15 | 0.666 | 13.25 | -3.95 |
I.MeC.I.Y.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 47 | 7,921 | 3,968 | -143.32152 | 25.219 | 298.15 | 0.723 | 14.497 | -4.322 |
W.L.MeV.V.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 92 | 45 | 3,381 | 1,279 | -137.60869 | 41.323 | 298.15 | 0.363 | 12.41 | -3.7 |
F.i.P.F.MeY | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 97 | 50 | 5,177 | 2,023 | -146.71571 | 22.356 | 298.15 | 0.87 | 13.679 | -4.078 |
Q.T.Mew.F.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 91 | 48 | 3,200 | 1,163 | -143.90021 | 7.009 | 298.15 | 0.332 | 13.716 | -4.089 |
T.Men.s.n.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 80 | 43 | 722 | 238 | -135.90223 | 60.876 | 298.15 | 0.275 | 8.972 | -2.675 |
V.F.N.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 44 | 500 | 188 | -136.52752 | 53.024 | 298.15 | 0.55 | 8.845 | -2.637 |
P.F.MeC.G.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CS | 5 | 72 | 38 | 640 | 296 | -116.26653 | 37.973 | 298.15 | 0.802 | 8.171 | -2.436 |
S.W.I.T.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 44 | 1,687 | 767 | -136.23782 | 24.721 | 298.15 | 0.682 | 11.608 | -3.461 |
L.F.V.P.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 41 | 2,855 | 670 | -125.52595 | 35.789 | 298.15 | 0.437 | 13.973 | -4.166 |
V.MeW.C.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 3,248 | 970 | -128.9279 | 44.229 | 298.15 | 0.533 | 12.454 | -3.713 |
A.N.P.F.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 38 | 661 | 257 | -115.18085 | 13.721 | 298.15 | 0.839 | 10.314 | -3.075 |
F.p.F.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 42 | 2,434 | 1,352 | -125.56372 | 12.526 | 298.15 | 0.839 | 11.87 | -3.539 |
T.W.L.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 44 | 2,632 | 1,291 | -136.23981 | 18.208 | 298.15 | 0.669 | 12.167 | -3.628 |
T.G.I.A.W | 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)NC1=O | 5 | 74 | 38 | 2,045 | 1,029 | -116.17683 | 32.465 | 298.15 | 0.523 | 10.933 | -3.26 |
T.p.S.MeN.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O | 5 | 67 | 35 | 960 | 542 | -113.49694 | 28.442 | 298.15 | 0.619 | 8.703 | -2.595 |
A.A.N.MeL.Y | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 77 | 39 | 4,971 | 1,809 | -121.2754 | 28.294 | 298.15 | 0.831 | 12.718 | -3.792 |
c.MeQ.t.c.c | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 67 | 35 | 2,032 | 1,293 | -112.94652 | 5.598 | 298.15 | 0.915 | 10.977 | -3.273 |
L.Y.C.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 4,824 | 2,580 | -127.68822 | 12.811 | 298.15 | 0.71 | 13.146 | -3.92 |
I.Y.L.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](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 50 | 2,635 | 1,719 | -150.2393 | 52.03 | 298.15 | 0.391 | 11.569 | -3.449 |
L.Mew.MeF.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 102 | 50 | 10,305 | 3,445 | -148.15053 | 18.196 | 298.15 | 0.906 | 14.963 | -4.461 |
P.Mef.i.C.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 38 | 3,740 | 1,029 | -116.1022 | 26.513 | 298.15 | 0.354 | 13.166 | -3.925 |
p.S.Q.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)CNC1=O | 5 | 68 | 34 | 788 | 459 | -108.53146 | 26.233 | 298.15 | 0.596 | 9.021 | -2.69 |
V.i.l.Met.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 78 | 35 | 6,254 | 1,823 | -112.54501 | 53.516 | 298.15 | 0.439 | 13.441 | -4.007 |
MeT.MeT.s.Q.MeF | C[C@@H](O)[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 85 | 43 | 3,424 | 792 | -135.72124 | 27.07 | 298.15 | 0.35 | 12.993 | -3.874 |
S.G.C.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 55 | 28 | 2,133 | 1,400 | -90.44731 | 13.318 | 298.15 | 0.986 | 11.176 | -3.332 |
I.S.Mei.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 96 | 41 | 6,273 | 1,056 | -131.53046 | 36.712 | 298.15 | 0.27 | 15.085 | -4.498 |
G.T.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 1,268 | 310 | -103.20843 | 60.888 | 298.15 | 0.295 | 10.204 | -3.042 |
Q.C.I.N.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 1,425 | 745 | -130.10634 | 24.224 | 298.15 | 0.73 | 11.003 | -3.28 |
Q.S.S.Y.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 74 | 40 | 475 | 430 | -125.22451 | 25.155 | 298.15 | 1.024 | 7.549 | -2.251 |
c.s.N.s.C | NC(=O)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 5 | 58 | 32 | 626 | 611 | -104.26291 | 21.671 | 298.15 | 1.378 | 7.658 | -2.283 |
T.F.C.W.c | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 44 | 1,268 | 1,000 | -131.22477 | 5.559 | 298.15 | 0.872 | 10.847 | -3.234 |
L.C.V.W.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 80 | 40 | 4,277 | 2,128 | -121.69075 | 15.711 | 298.15 | 0.683 | 12.847 | -3.83 |
C.a.Y.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 4,737 | 3,185 | -134.32413 | 2.929 | 298.15 | 0.731 | 14.035 | -4.185 |
T.W.A.s.s | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 70 | 38 | 685 | 389 | -117.97315 | 49.066 | 298.15 | 0.784 | 8.407 | -2.507 |
N.C.S.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 33 | 368 | 263 | -108.24882 | 19.704 | 298.15 | 0.789 | 8.054 | -2.401 |
MeY.I.Mei.N.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 90 | 44 | 4,125 | 1,609 | -137.18619 | 32.564 | 298.15 | 0.613 | 12.296 | -3.666 |
T.MeN.T.T.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 76 | 38 | 1,345 | 312 | -124.91197 | 79.193 | 298.15 | 0.23 | 10.658 | -3.178 |
C.N.MeQ.C.MeS | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 70 | 37 | 774 | 376 | -119.36135 | 29.047 | 298.15 | 0.431 | 8.268 | -2.465 |
N.MeT.MeN.MeT.c | C[C@@H](O)[C@H]1C(=O)N(C)[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@@H](CC(N)=O)C(=O)N1C | 5 | 76 | 39 | 1,767 | 378 | -126.51305 | 17.069 | 298.15 | 0.591 | 12.11 | -3.61 |
L.N.G.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 67 | 33 | 1,276 | 561 | -105.5558 | 36.136 | 298.15 | 0.341 | 10.54 | -3.142 |
W.L.P.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 42 | 4,952 | 1,895 | -126.93459 | 26.277 | 298.15 | 0.893 | 14.273 | -4.255 |
A.G.P.P.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 69 | 37 | 462 | 308 | -110.09288 | 20.853 | 298.15 | 0.752 | 7.819 | -2.331 |
MeY.S.V.s.MeW | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 89 | 47 | 1,375 | 559 | -142.37061 | 49.886 | 298.15 | 0.312 | 10.547 | -3.145 |
T.W.N.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 1,462 | 621 | -129.08903 | 15.209 | 298.15 | 0.678 | 11.518 | -3.434 |
Mel.W.I.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 90 | 45 | 2,458 | 856 | -138.50648 | 19.377 | 298.15 | 0.387 | 12.62 | -3.763 |
T.c.Mev.V.Men | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 77 | 37 | 5,789 | 2,087 | -119.12101 | 65.861 | 298.15 | 0.526 | 11.951 | -3.563 |
I.Mei.G.T.T | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 76 | 35 | 1,821 | 298 | -113.44423 | 36.237 | 298.15 | 0.448 | 13.228 | -3.944 |
A.N.V.Y.Mes | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 39 | 2,576 | 993 | -122.17299 | 28.513 | 298.15 | 0.651 | 11.498 | -3.428 |
Mei.T.V.L.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 85 | 38 | 3,795 | 921 | -122.95018 | 18.492 | 298.15 | 0.332 | 13.497 | -4.024 |
T.w.q.N.MeA | C[C@@H](O)[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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 579 | 212 | -135.51197 | 32.967 | 298.15 | 0.267 | 9.646 | -2.876 |
t.T.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]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 38 | 2,240 | 1,017 | -124.01448 | 32.59 | 298.15 | 0.434 | 11.783 | -3.513 |
W.F.L.A.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 89 | 45 | 5,122 | 2,271 | -133.33492 | 32.421 | 298.15 | 0.912 | 12.594 | -3.755 |
T.Men.a.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 40 | 2,180 | 506 | -124.43342 | 43.263 | 298.15 | 0.395 | 12.136 | -3.618 |
c.W.N.l.W | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 50 | 2,350 | 1,462 | -147.6561 | 15.749 | 298.15 | 1.085 | 11.672 | -3.48 |
MeQ.f.I.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 42 | 3,827 | 1,153 | -130.02608 | 35.363 | 298.15 | 0.739 | 12.008 | -3.58 |
C.W.Y.Mec.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 5 | 91 | 51 | 1,298 | 1,058 | -150.20227 | 10.909 | 298.15 | 0.706 | 9.962 | -2.97 |
C.C.I.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 34 | 1,083 | 582 | -109.69821 | 20.573 | 298.15 | 0.779 | 9.88 | -2.946 |
Q.N.W.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 719 | 317 | -147.43496 | 23.022 | 298.15 | 0.633 | 9.402 | -2.803 |
Y.Y.I.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 46 | 2,439 | 1,439 | -141.13503 | 6.541 | 298.15 | 0.821 | 12.934 | -3.856 |
F.C.Q.q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 85 | 46 | 698 | 410 | -138.67078 | 9.716 | 298.15 | 0.864 | 10.283 | -3.066 |
F.F.Q.Q.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 54 | 2,124 | 1,631 | -158.04573 | 12.965 | 298.15 | 1.304 | 11.18 | -3.333 |
MeQ.I.t.T.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 81 | 39 | 3,093 | 1,405 | -127.17659 | 30.797 | 298.15 | 0.378 | 12.36 | -3.685 |
A.Q.P.W.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 44 | 244 | 151 | -133.59692 | 28.338 | 298.15 | 0.672 | 6.939 | -2.069 |
P.G.T.P.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 32 | 169 | 33 | -101.92428 | 53.469 | 298.15 | 0.491 | 7.25 | -2.162 |
Y.Q.I.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 713 | 248 | -135.00068 | 39.128 | 298.15 | 0.535 | 9.166 | -2.733 |
S.Q.Y.Q.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 42 | 458 | 411 | -131.91395 | 34.224 | 298.15 | 0.916 | 6.577 | -1.961 |
T.V.P.G.Q | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 34 | 736 | 224 | -108.53483 | 79.747 | 298.15 | 0.366 | 7.815 | -2.33 |
S.Y.Y.A.G | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 70 | 39 | 1,340 | 890 | -118.8052 | 12.014 | 298.15 | 0.761 | 10.888 | -3.246 |
V.W.Mes.w.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 97 | 50 | 2,254 | 798 | -148.31118 | 37.17 | 298.15 | 0.479 | 12.868 | -3.837 |
V.W.MeY.P.MeY | CC(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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 54 | 3,368 | 1,278 | -158.5279 | 12.723 | 298.15 | 0.525 | 13.41 | -3.998 |
Mef.Q.Mef.L.MeG | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CN(C)C1=O | 5 | 92 | 46 | 5,067 | 1,957 | -138.42007 | 44.996 | 298.15 | 0.56 | 12.699 | -3.786 |
MeC.Men.T.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 86 | 40 | 4,936 | 1,356 | -128.62091 | 37.643 | 298.15 | 0.607 | 12.774 | -3.808 |
G.F.Mei.Y.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 81 | 42 | 3,604 | 1,902 | -126.57641 | 13.518 | 298.15 | 0.875 | 13.132 | -3.915 |
t.G.Mel.N.V | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)NCC(=O)N1C | 5 | 73 | 35 | 3,014 | 1,038 | -112.70981 | 24.377 | 298.15 | 0.4 | 12.054 | -3.594 |
Y.MeY.I.MeY.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 50 | 4,314 | 1,577 | -149.53903 | 12.71 | 298.15 | 0.622 | 14.566 | -4.343 |
Y.P.L.G.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 72 | 37 | 2,579 | 1,305 | -113.84659 | 8.77 | 298.15 | 1.125 | 12.733 | -3.796 |
Q.Mef.G.q.Mes | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1Cc1ccccc1 | 5 | 78 | 41 | 747 | 257 | -127.76122 | 32.967 | 298.15 | 0.425 | 9.373 | -2.795 |
L.MeA.Meq.Meq.Met | CC(C)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](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 89 | 42 | 5,262 | 963 | -135.03437 | 22.872 | 298.15 | 0.211 | 13.763 | -4.104 |
I.F.T.T.V | 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@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 40 | 2,356 | 188 | -125.17384 | 43.034 | 298.15 | 0.743 | 12.512 | -3.731 |
A.G.C.Q.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 56 | 30 | 1,217 | 855 | -96.13202 | 11.265 | 298.15 | 0.956 | 9.724 | -2.899 |
V.Mew.W.N.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 88 | 48 | 1,273 | 524 | -141.24145 | 49.682 | 298.15 | 0.594 | 9.923 | -2.959 |
W.N.W.L.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 52 | 3,110 | 1,556 | -153.90816 | 22.048 | 298.15 | 0.354 | 12.942 | -3.859 |
MeA.G.P.W.G | C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 5 | 65 | 35 | 610 | 290 | -104.76725 | 48.395 | 298.15 | 0.768 | 8.382 | -2.499 |
N.G.P.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 69 | 38 | 470 | 346 | -116.35121 | 12.989 | 298.15 | 0.84 | 8.247 | -2.459 |
L.C.MeA.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 40 | 6,332 | 3,437 | -124.35693 | 5.354 | 298.15 | 0.776 | 15.237 | -4.543 |
L.MeS.C.G.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 5 | 67 | 32 | 3,153 | 1,404 | -103.12012 | 14.071 | 298.15 | 0.541 | 12.763 | -3.805 |
F.i.C.s.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 38 | 3,373 | 1,940 | -117.00374 | 6.023 | 298.15 | 0.708 | 12.315 | -3.672 |
Y.F.W.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 50 | 2,152 | 1,449 | -146.94351 | 6.455 | 298.15 | 0.899 | 12.013 | -3.582 |
V.MeQ.C.Met.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 86 | 40 | 5,387 | 2,203 | -128.61682 | 48.059 | 298.15 | 0.319 | 12.46 | -3.715 |
C.Y.Mel.n.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 8,180 | 4,525 | -134.02193 | 10.9 | 298.15 | 0.992 | 14.412 | -4.297 |
Y.G.Mel.MeG.W | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 5 | 84 | 44 | 2,083 | 571 | -131.07711 | 31.684 | 298.15 | 0.559 | 12.111 | -3.611 |
MeV.Q.Y.C.F | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 46 | 2,602 | 1,292 | -139.41052 | 29.86 | 298.15 | 0.698 | 10.965 | -3.269 |
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