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.F.Mef.S.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 90 | 46 | 5,186 | 2,220 | -139.31624 | 19.805 | 298.15 | 0.485 | 13.301 | -3.966 |
A.Met.L.MeN.Q | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 80 | 39 | 5,724 | 1,179 | -125.54214 | 28.474 | 298.15 | 0.473 | 14.066 | -4.194 |
S.F.T.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 43 | 1,476 | 748 | -132.36477 | 26.77 | 298.15 | 0.555 | 10.788 | -3.216 |
V.MeY.MeV.w.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 90 | 46 | 2,790 | 572 | -137.40821 | 30.417 | 298.15 | 0.502 | 14.3 | -4.264 |
F.Y.G.G.MeQ | CN1C(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 75 | 41 | 801 | 303 | -123.49522 | 53.161 | 298.15 | 0.532 | 8.768 | -2.614 |
Y.F.P.V.F | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 48 | 1,870 | 677 | -140.37897 | 27.272 | 298.15 | 0.704 | 12.449 | -3.712 |
N.S.G.n.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 35 | 49 | 49 | -113.03669 | 44.518 | 298.15 | 0.331 | 2.716 | -0.81 |
MeA.L.T.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 36 | 2,210 | 649 | -116.77587 | 40.481 | 298.15 | 0.437 | 11.98 | -3.572 |
G.Mec.MeF.w.G | CN1C(=O)CNC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1CS | 5 | 75 | 41 | 1,761 | 832 | -120.74358 | 10.484 | 298.15 | 0.532 | 11.503 | -3.43 |
i.S.MeN.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](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 80 | 39 | 1,231 | 347 | -125.54273 | 57.33 | 298.15 | 0.226 | 11.252 | -3.355 |
S.G.G.F.W | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 5 | 69 | 39 | 845 | 720 | -115.22339 | 16.474 | 298.15 | 1.026 | 8.397 | -2.504 |
N.A.I.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 61 | 31 | 1,753 | 731 | -99.22 | 26.92 | 298.15 | 0.479 | 10.163 | -3.03 |
Y.I.F.Q.Q | CC[C@H](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](Cc2ccccc2)NC1=O | 5 | 94 | 49 | 1,836 | 827 | -148.9913 | 12.603 | 298.15 | 0.379 | 12.503 | -3.728 |
T.T.W.Mei.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 85 | 43 | 1,778 | 780 | -132.99181 | 50.777 | 298.15 | 0.545 | 11.014 | -3.284 |
G.N.p.C.Meq | CN1C(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 5 | 66 | 35 | 1,039 | 766 | -111.04081 | 26.94 | 298.15 | 1.001 | 8.144 | -2.428 |
I.G.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 73 | 35 | 1,152 | 153 | -110.80307 | 38.084 | 298.15 | 0.505 | 11.258 | -3.357 |
Met.C.Met.L.G | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 5 | 71 | 34 | 4,480 | 1,737 | -110.35713 | 26.019 | 298.15 | 0.651 | 13.402 | -3.996 |
L.Mev.Mey.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 98 | 46 | 7,627 | 3,438 | -143.44078 | 44.314 | 298.15 | 0.555 | 13.779 | -4.108 |
s.I.N.P.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 779 | 172 | -108.53147 | 35.395 | 298.15 | 0.651 | 10.718 | -3.195 |
C.T.P.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 38 | 627 | 209 | -115.99377 | 8.4 | 298.15 | 0.45 | 9.986 | -2.977 |
C.Met.A.MeI.w | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 84 | 42 | 4,675 | 2,249 | -128.92123 | 30.848 | 298.15 | 0.448 | 13.11 | -3.909 |
Mes.G.W.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 5 | 85 | 46 | 2,069 | 1,360 | -135.63594 | 41.017 | 298.15 | 0.628 | 10.184 | -3.036 |
N.F.MeQ.N.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 75 | 41 | 583 | 265 | -127.01792 | 18.64 | 298.15 | 0.779 | 9.509 | -2.835 |
A.I.Y.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 44 | 4,064 | 1,879 | -132.83245 | 17.656 | 298.15 | 0.652 | 13.938 | -4.155 |
S.S.C.N.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 58 | 32 | 66 | 66 | -104.26296 | 40.067 | 298.15 | 0.416 | 3.213 | -0.958 |
I.Q.F.MeN.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 46 | 9,035 | 3,653 | -142.69146 | 12.362 | 298.15 | 0.626 | 15.396 | -4.59 |
Y.G.F.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 43 | 3,856 | 2,233 | -129.82663 | 6.208 | 298.15 | 0.959 | 13.67 | -4.076 |
Q.V.I.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 40 | 4,741 | 756 | -127.64507 | 64.1 | 298.15 | 0.33 | 12.257 | -3.654 |
L.C.G.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 75 | 34 | 6,157 | 2,903 | -108.55668 | 24.652 | 298.15 | 0.763 | 13.617 | -4.06 |
G.G.N.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 5 | 56 | 31 | 128 | 128 | -100.20004 | 37.031 | 298.15 | 0.649 | 4.148 | -1.237 |
s.i.Mec.Q.a | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 71 | 35 | 1,600 | 543 | -112.79256 | 63.255 | 298.15 | 0.447 | 10.402 | -3.101 |
Q.P.MeW.W.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 52 | 614 | 310 | -151.89353 | 21.526 | 298.15 | 1.329 | 9.688 | -2.888 |
Mec.P.Met.Met.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 5 | 81 | 38 | 4,322 | 1,208 | -122.01054 | 37.546 | 298.15 | 0.583 | 13.04 | -3.888 |
F.s.Mev.Mev.V | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 40 | 2,678 | 219 | -124.2659 | 27.862 | 298.15 | 0.437 | 13.608 | -4.057 |
S.F.T.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 41 | 5,226 | 2,489 | -128.32912 | 23.045 | 298.15 | 0.517 | 13.649 | -4.069 |
F.F.G.L.F | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 45 | 4,326 | 2,033 | -130.97557 | 8.861 | 298.15 | 0.796 | 13.784 | -4.11 |
G.Q.C.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 34 | 1,080 | 556 | -107.71103 | 48.048 | 298.15 | 0.627 | 7.92 | -2.361 |
L.P.MeN.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 37 | 2,410 | 937 | -118.11023 | 21.007 | 298.15 | 0.702 | 12.197 | -3.637 |
L.Meq.I.Y.A | 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](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 43 | 2,654 | 960 | -133.94345 | 38.354 | 298.15 | 0.307 | 12.897 | -3.845 |
G.Mev.V.Q.C | CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 34 | 2,489 | 697 | -108.7222 | 43.985 | 298.15 | 0.626 | 11.107 | -3.311 |
Mes.V.y.F.Met | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 2,677 | 984 | -137.79885 | 33.421 | 298.15 | 0.345 | 12.757 | -3.803 |
A.Q.f.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 39 | 757 | 176 | -121.26699 | 47.161 | 298.15 | 0.39 | 10.72 | -3.196 |
I.N.A.V.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 33 | 2,595 | 496 | -105.47574 | 43.803 | 298.15 | 0.419 | 12.523 | -3.734 |
MeY.Mec.F.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 47 | 5,722 | 2,541 | -142.5782 | 21.695 | 298.15 | 0.656 | 13.455 | -4.012 |
w.Q.I.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 85 | 45 | 804 | 383 | -138.66796 | 17.047 | 298.15 | 0.405 | 9.235 | -2.753 |
L.F.I.T.i | 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](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 91 | 42 | 9,290 | 5,287 | -130.60116 | 34.039 | 298.15 | 0.747 | 13.924 | -4.152 |
Y.I.Mes.P.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]2CCCN2C(=O)[C@@H](CO)N(C)C1=O | 5 | 82 | 42 | 2,045 | 1,134 | -130.66078 | 21.497 | 298.15 | 0.657 | 11.394 | -3.397 |
C.MeI.S.F.MeT | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 81 | 40 | 4,008 | 1,449 | -125.24106 | 41.627 | 298.15 | 0.511 | 12.195 | -3.636 |
I.Q.S.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](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 36 | 1,148 | 539 | -117.67175 | 32.796 | 298.15 | 0.542 | 9.879 | -2.945 |
Q.I.T.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 37 | 674 | 216 | -119.20752 | 31.224 | 298.15 | 0.303 | 9.875 | -2.944 |
Y.MeV.Q.MeW.MeW | CC(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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 111 | 59 | 4,100 | 526 | -172.87336 | 12.652 | 298.15 | 0.618 | 12.867 | -3.836 |
G.S.Y.q.N | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 39 | 409 | 316 | -122.33794 | 15.404 | 298.15 | 0.947 | 8.266 | -2.464 |
n.W.Mes.W.Mew | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 58 | 1,659 | 890 | -167.93472 | 17.758 | 298.15 | 0.647 | 9.966 | -2.971 |
S.A.Q.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 76 | 36 | 3,464 | 1,822 | -115.87293 | 20.183 | 298.15 | 0.613 | 12.296 | -3.666 |
f.A.P.A.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 36 | 917 | 273 | -109.85596 | 14.875 | 298.15 | 0.516 | 11.256 | -3.356 |
G.Q.Y.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 1,316 | 565 | -118.11003 | 37.49 | 298.15 | 0.31 | 10.104 | -3.013 |
Mew.W.Mel.Mel.W | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 119 | 61 | 10,748 | 5,217 | -176.37248 | 54.845 | 298.15 | 0.367 | 14.159 | -4.221 |
S.A.Mec.MeG.W | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 69 | 37 | 2,480 | 1,105 | -113.08182 | 19.102 | 298.15 | 0.716 | 11.996 | -3.577 |
N.V.A.T.Y | CC(C)[C@@H]1NC(=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](C)NC1=O | 5 | 75 | 39 | 2,078 | 598 | -122.17849 | 30.156 | 298.15 | 0.602 | 11.401 | -3.399 |
G.MeV.Mes.Q.MeQ | CC(C)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 77 | 38 | 1,862 | 465 | -122.36753 | 73.98 | 298.15 | 0.421 | 9.822 | -2.928 |
L.C.Mel.F.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 96 | 48 | 5,655 | 3,222 | -142.91398 | 25.073 | 298.15 | 0.594 | 13.143 | -3.919 |
Y.C.P.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 36 | 842 | 430 | -111.58137 | 11.593 | 298.15 | 0.759 | 10.386 | -3.096 |
Y.C.a.F.N | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 42 | 1,492 | 1,009 | -126.74471 | 13.865 | 298.15 | 1.142 | 10.95 | -3.265 |
L.P.G.t.t | 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]2CCCN2C1=O | 5 | 68 | 33 | 2,489 | 665 | -106.10263 | 22.71 | 298.15 | 0.632 | 12.75 | -3.801 |
Q.Y.Mec.y.MeQ | CN1C(=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](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 5 | 93 | 50 | 983 | 345 | -153.15146 | 26.409 | 298.15 | 0.584 | 10.23 | -3.05 |
N.I.L.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 76 | 37 | 1,576 | 490 | -118.30586 | 30.905 | 298.15 | 0.479 | 12.428 | -3.706 |
T.Mei.Met.Met.I | CC[C@@H](C)[C@@H]1C(=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@@H](C)O)C(=O)N1C | 5 | 89 | 40 | 3,247 | 464 | -130.17644 | 41.461 | 298.15 | 0.21 | 13.805 | -4.116 |
W.A.F.F.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 47 | 1,710 | 987 | -135.63299 | 16.021 | 298.15 | 1.009 | 11.591 | -3.456 |
C.Men.Mev.MeQ.G | CC(C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 74 | 37 | 4,971 | 2,112 | -118.37422 | 16.196 | 298.15 | 0.935 | 13.223 | -3.942 |
MeT.S.n.S.Men | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 70 | 37 | 488 | 124 | -120.99756 | 68.587 | 298.15 | 0.446 | 7.985 | -2.381 |
P.C.P.Meq.N | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCC(N)=O | 5 | 73 | 38 | 326 | 140 | -119.53356 | 50.142 | 298.15 | 0.762 | 6.107 | -1.821 |
q.N.Met.q.Y | C[C@H](O)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 86 | 46 | 667 | 249 | -144.67478 | 71.725 | 298.15 | 0.518 | 8.024 | -2.392 |
V.P.F.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 38 | 1,153 | 196 | -116.92339 | 30.51 | 298.15 | 0.154 | 11.501 | -3.429 |
C.L.Y.T.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 40 | 5,575 | 2,705 | -125.26013 | 6.932 | 298.15 | 0.954 | 13.593 | -4.053 |
MeQ.c.W.c.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H]1CCC(N)=O | 5 | 90 | 50 | 1,464 | 1,184 | -147.735 | 14.032 | 298.15 | 1.166 | 9.991 | -2.979 |
Q.Q.Mel.Mel.V | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 94 | 43 | 3,803 | 773 | -137.30813 | 57.504 | 298.15 | 0.162 | 14.44 | -4.305 |
Q.F.C.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 42 | 453 | 367 | -129.0994 | 26.306 | 298.15 | 0.804 | 6.723 | -2.005 |
S.W.A.w.w | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 53 | 959 | 626 | -151.94008 | 11.461 | 298.15 | 0.926 | 9.589 | -2.859 |
P.Mei.T.W.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 94 | 48 | 2,409 | 1,031 | -142.72483 | 24.66 | 298.15 | 0.325 | 11.897 | -3.547 |
A.A.L.Mes.Mey | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 77 | 38 | 4,903 | 1,144 | -118.84009 | 25.377 | 298.15 | 0.586 | 13.808 | -4.117 |
S.s.G.A.N | C[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 53 | 29 | 469 | 300 | -94.59976 | 38.161 | 298.15 | 0.844 | 6.926 | -2.065 |
MeS.V.Mec.Met.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 83 | 38 | 5,247 | 1,147 | -123.01076 | 13.997 | 298.15 | 0.554 | 13.954 | -4.16 |
L.W.Y.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](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 2,061 | 945 | -153.57129 | 7.151 | 298.15 | 0.796 | 13.645 | -4.068 |
N.Y.Q.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 44 | 1,437 | 617 | -138.17214 | 15.85 | 298.15 | 0.405 | 11.631 | -3.468 |
MeQ.Mev.n.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 83 | 40 | 3,982 | 1,388 | -128.70265 | 55.061 | 298.15 | 0.381 | 12.29 | -3.664 |
MeQ.Q.L.G.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 73 | 36 | 2,321 | 1,013 | -115.13848 | 31.265 | 298.15 | 0.645 | 11.944 | -3.561 |
C.Q.Q.MeY.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 83 | 44 | 1,266 | 804 | -136.34047 | 40.384 | 298.15 | 0.877 | 8.3 | -2.475 |
A.P.Mey.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 88 | 46 | 2,442 | 710 | -136.40459 | 48.17 | 298.15 | 0.584 | 11.946 | -3.562 |
Y.T.MeI.G.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N1C | 5 | 86 | 41 | 6,585 | 1,590 | -128.3396 | 28.642 | 298.15 | 0.705 | 14.377 | -4.287 |
S.f.L.Mef.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 92 | 45 | 6,802 | 3,585 | -135.988 | 48.898 | 298.15 | 0.519 | 13.879 | -4.138 |
V.F.S.G.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 68 | 35 | 822 | 365 | -107.42231 | 41.73 | 298.15 | 0.557 | 9.11 | -2.716 |
A.W.A.F.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 41 | 1,359 | 857 | -121.56256 | 22.144 | 298.15 | 0.809 | 10.468 | -3.121 |
S.P.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 35 | 3,592 | 1,871 | -111.61211 | 4.074 | 298.15 | 0.791 | 13.942 | -4.157 |
V.I.S.p.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 71 | 34 | 1,325 | 576 | -109.26659 | 38.47 | 298.15 | 0.377 | 11.19 | -3.336 |
W.N.I.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 55 | 2,352 | 1,454 | -159.29062 | 12.89 | 298.15 | 0.65 | 11.986 | -3.574 |
Mew.l.y.A.Q | CC(C)C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 49 | 2,033 | 435 | -147.08578 | 23.746 | 298.15 | 0.667 | 12.736 | -3.797 |
Men.I.G.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 71 | 35 | 1,095 | 284 | -111.70209 | 60.004 | 298.15 | 0.264 | 9.59 | -2.859 |
T.L.T.P.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 33 | 2,406 | 824 | -106.10046 | 17.058 | 298.15 | 0.699 | 12.972 | -3.868 |
a.G.A.Y.Y | C[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 38 | 1,946 | 905 | -114.74356 | 13.596 | 298.15 | 0.784 | 12.22 | -3.644 |
Mey.V.n.MeC.G | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 2,573 | 960 | -121.35367 | 12.329 | 298.15 | 0.471 | 12.56 | -3.745 |
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