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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mes.Q.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 62 | 32 | 876 | 410 | -104.09581 | 44.812 | 298.15 | 0.777 | 8.566 | -2.554 |
L.Q.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 4,889 | 2,842 | -108.51174 | 2.463 | 298.15 | 0.874 | 13.48 | -4.019 |
C.W.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 75 | 40 | 2,251 | 1,136 | -118.31567 | 24.008 | 298.15 | 1.045 | 11.965 | -3.567 |
A.V.MeL.A | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 58 | 26 | 2,182 | 84 | -82.9758 | 37.72 | 298.15 | 0.322 | 13.119 | -3.911 |
Mel.L.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 4 | 71 | 31 | 5,758 | 2,111 | -99.70333 | 17.401 | 298.15 | 0.668 | 14.343 | -4.276 |
Men.G.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 57 | 29 | 425 | 130 | -92.79082 | 64.122 | 298.15 | 0.408 | 8.799 | -2.624 |
W.G.P.W | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 39 | 392 | 386 | -111.39239 | 23.026 | 298.15 | 1.24 | 7.073 | -2.109 |
I.Mey.W.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 39 | 2,583 | 942 | -115.06954 | 12.057 | 298.15 | 0.58 | 12.374 | -3.689 |
P.MeG.N.W | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C1=O | 4 | 62 | 34 | 515 | 315 | -101.58893 | 6.875 | 298.15 | 0.759 | 10.043 | -2.994 |
q.MeQ.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 4 | 73 | 35 | 2,834 | 882 | -112.69901 | 29.857 | 298.15 | 0.333 | 12.342 | -3.68 |
Q.Meq.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 38 | 1,179 | 657 | -115.43078 | 18.854 | 298.15 | 0.607 | 9.712 | -2.896 |
w.Mel.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 4 | 79 | 38 | 5,278 | 1,041 | -115.99568 | 42.033 | 298.15 | 0.672 | 13.824 | -4.122 |
A.T.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,079 | 157 | -83.95265 | 25.444 | 298.15 | 0.415 | 11.985 | -3.573 |
P.L.C.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 880 | 255 | -78.87519 | 7.359 | 298.15 | 0.519 | 11.287 | -3.365 |
Y.C.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 30 | 1,735 | 775 | -92.51464 | 9.663 | 298.15 | 0.611 | 12.193 | -3.635 |
T.N.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 61 | 31 | 1,129 | 411 | -100.03098 | 31.844 | 298.15 | 0.345 | 9.898 | -2.951 |
Mey.Mey.W.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 83 | 46 | 3,132 | 1,491 | -134.92725 | 13.981 | 298.15 | 0.742 | 12.344 | -3.68 |
N.L.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 38 | 3,736 | 2,040 | -115.26403 | 18.055 | 298.15 | 0.729 | 13.399 | -3.995 |
F.L.Mec.q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 70 | 35 | 3,807 | 1,199 | -107.60607 | 31.961 | 298.15 | 0.9 | 12.096 | -3.606 |
C.P.T.q | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 56 | 29 | 503 | 257 | -92.61092 | 63.092 | 298.15 | 0.669 | 5.338 | -1.592 |
S.L.V.Met | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 3,639 | 895 | -94.26917 | 19.449 | 298.15 | 0.48 | 12.704 | -3.788 |
I.S.S.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 609 | 260 | -91.25943 | 52.272 | 298.15 | 0.566 | 7.553 | -2.252 |
A.Mes.Q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 52 | 27 | 653 | 222 | -88.09521 | 38.822 | 298.15 | 0.546 | 8.074 | -2.407 |
Y.F.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,314 | 587 | -108.30485 | 5.461 | 298.15 | 0.585 | 11.87 | -3.539 |
Mec.L.MeV.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 4 | 74 | 32 | 6,084 | 789 | -102.04151 | 13.402 | 298.15 | 0.782 | 15.333 | -4.571 |
S.Q.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 430 | 132 | -88.10124 | 56.058 | 298.15 | 0.64 | 7.66 | -2.284 |
I.L.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 34 | 3,894 | 450 | -104.19772 | 13.69 | 298.15 | 0.684 | 14.966 | -4.462 |
N.Mes.Men.S | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CO | 4 | 56 | 30 | 725 | 187 | -97.75711 | 36.035 | 298.15 | 0.911 | 9.447 | -2.816 |
Mey.MeL.G.P | CC(C)C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 67 | 33 | 1,966 | 200 | -100.93024 | 19.876 | 298.15 | 0.538 | 13.499 | -4.025 |
A.W.p.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 1,336 | 585 | -99.16334 | 8.659 | 298.15 | 0.655 | 11.419 | -3.405 |
Y.MeG.MeW.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 2,524 | 550 | -115.97208 | 15.279 | 298.15 | 0.622 | 12.341 | -3.679 |
V.N.G.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 47 | 24 | 605 | 79 | -76.80175 | 40.839 | 298.15 | 0.495 | 9.667 | -2.882 |
y.I.V.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 77 | 39 | 2,766 | 821 | -117.73974 | 17.788 | 298.15 | 0.871 | 13.35 | -3.98 |
I.MeG.l.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 67 | 29 | 4,212 | 503 | -92.47223 | 32.067 | 298.15 | 0.499 | 13.733 | -4.095 |
N.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 1,073 | 345 | -94.43194 | 41.661 | 298.15 | 0.489 | 9.423 | -2.809 |
W.q.l.G | CC(C)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 67 | 35 | 1,833 | 1,200 | -105.76571 | 20.263 | 298.15 | 0.967 | 10.777 | -3.213 |
C.N.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 751 | 338 | -96.04587 | 46.596 | 298.15 | 0.783 | 8.504 | -2.535 |
I.G.N.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 26 | 855 | 326 | -83.21257 | 41.698 | 298.15 | 0.564 | 7.991 | -2.383 |
MeQ.T.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 32 | 1,121 | 201 | -103.9362 | 51.188 | 298.15 | 0.289 | 11.425 | -3.406 |
G.MeC.W.C | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 56 | 31 | 582 | 294 | -93.10018 | 45.193 | 298.15 | 1.005 | 7.13 | -2.126 |
Q.MeV.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 31 | 3,089 | 796 | -99.05031 | 23.912 | 298.15 | 0.461 | 11.782 | -3.513 |
P.Mec.P.C | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CS | 4 | 53 | 27 | 687 | 335 | -84.2815 | 16.833 | 298.15 | 1.04 | 9.207 | -2.745 |
s.Mei.S.Met | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CO)C(=O)N1C | 4 | 61 | 29 | 2,833 | 889 | -95.15854 | 28.999 | 298.15 | 0.247 | 11.81 | -3.521 |
G.S.MeT.MeC | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 4 | 49 | 25 | 785 | 186 | -81.67337 | 69.505 | 298.15 | 0.478 | 8.871 | -2.645 |
a.S.n.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 26 | 202 | 81 | -83.02846 | 43.774 | 298.15 | 0.44 | 5.299 | -1.58 |
A.I.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC1=O | 4 | 71 | 33 | 5,132 | 712 | -101.02744 | 18.916 | 298.15 | 0.448 | 13.912 | -4.148 |
A.A.V.w | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 31 | 1,084 | 207 | -92.94329 | 34.11 | 298.15 | 0.532 | 11.909 | -3.551 |
y.W.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 81 | 42 | 5,689 | 2,505 | -125.47086 | 7.055 | 298.15 | 0.62 | 15.224 | -4.539 |
I.G.I.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 64 | 28 | 2,207 | 274 | -89.30608 | 36.648 | 298.15 | 0.483 | 12.887 | -3.842 |
I.I.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 74 | 33 | 3,217 | 776 | -105.30251 | 64.976 | 298.15 | 0.355 | 11.943 | -3.561 |
I.V.MeT.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 29 | 1,771 | 328 | -94.26999 | 64.423 | 298.15 | 0.337 | 10.936 | -3.261 |
MeQ.F.W.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 78 | 42 | 2,067 | 1,134 | -122.81566 | 7.531 | 298.15 | 1.058 | 12.243 | -3.65 |
A.a.MeW.a | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC1=O | 4 | 57 | 30 | 1,002 | 96 | -89.77385 | 13.111 | 298.15 | 0.229 | 13.016 | -3.881 |
L.Y.Mey.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 39 | 3,585 | 1,716 | -118.63271 | 10.887 | 298.15 | 0.769 | 13.294 | -3.964 |
T.A.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 62 | 28 | 1,466 | 137 | -90.2078 | 28.351 | 298.15 | 0.491 | 12.434 | -3.707 |
C.Mev.f.y | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 71 | 37 | 2,879 | 807 | -110.57057 | 16.028 | 298.15 | 0.652 | 12.991 | -3.873 |
I.Y.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 759 | 306 | -110.59761 | 55.154 | 298.15 | 0.5 | 8.596 | -2.563 |
V.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](C(C)C)NC1=O | 4 | 69 | 31 | 2,347 | 285 | -100.60389 | 21.664 | 298.15 | 0.388 | 13.41 | -3.998 |
G.Y.MeW.MeW | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 2,476 | 927 | -131.36175 | 12.076 | 298.15 | 0.937 | 13.08 | -3.9 |
W.N.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 42 | 428 | 328 | -123.98678 | 27.297 | 298.15 | 1.013 | 7.353 | -2.192 |
T.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 974 | 277 | -87.199 | 21.928 | 298.15 | 0.678 | 10.669 | -3.181 |
I.G.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 57 | 29 | 431 | 107 | -92.79497 | 21.906 | 298.15 | 0.566 | 9.28 | -2.767 |
I.P.V.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 63 | 29 | 2,327 | 331 | -91.54438 | 32.289 | 298.15 | 0.413 | 11.623 | -3.465 |
Mev.MeQ.A.Mew | CC(C)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 76 | 38 | 3,525 | 973 | -115.2574 | 44.983 | 298.15 | 0.495 | 13.086 | -3.901 |
MeT.L.Men.Mef | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 76 | 37 | 5,140 | 729 | -114.75657 | 15.291 | 298.15 | 0.492 | 14.657 | -4.37 |
Mel.N.C.MeT | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 64 | 31 | 1,757 | 334 | -99.94909 | 35.447 | 298.15 | 0.507 | 10.82 | -3.226 |
MeL.MeL.N.T | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 72 | 33 | 3,236 | 493 | -106.19765 | 41.454 | 298.15 | 0.509 | 13.222 | -3.942 |
MeA.C.N.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 60 | 29 | 2,402 | 180 | -92.71372 | 34.944 | 298.15 | 0.551 | 12.431 | -3.706 |
P.L.G.q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 57 | 28 | 1,110 | 415 | -88.46058 | 20.242 | 298.15 | 0.494 | 9.195 | -2.741 |
Mec.Mec.V.C | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 55 | 27 | 2,949 | 998 | -86.37408 | 8.946 | 298.15 | 0.582 | 11.986 | -3.574 |
MeF.n.Q.y | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 75 | 41 | 2,852 | 1,564 | -123.48483 | 11.119 | 298.15 | 0.57 | 11.21 | -3.342 |
Mel.MeC.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 31 | 4,472 | 716 | -97.87714 | 19.957 | 298.15 | 0.755 | 13.897 | -4.143 |
G.I.F.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 31 | 2,325 | 504 | -94.6947 | 17.994 | 298.15 | 0.538 | 13.167 | -3.926 |
T.Meq.N.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 62 | 32 | 1,974 | 575 | -104.09333 | 41.47 | 298.15 | 0.673 | 10.552 | -3.146 |
l.A.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 4 | 69 | 33 | 3,032 | 845 | -101.9426 | 10.017 | 298.15 | 0.455 | 13.863 | -4.133 |
Q.t.L.t | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 64 | 31 | 2,936 | 1,234 | -100.77474 | 22.849 | 298.15 | 0.772 | 11.659 | -3.476 |
Y.Y.MeQ.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 83 | 46 | 3,855 | 2,413 | -136.86206 | 3.281 | 298.15 | 1.074 | 13.946 | -4.158 |
MeL.F.MeF.F | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 85 | 43 | 5,399 | 385 | -124.46919 | 7.668 | 298.15 | 0.505 | 15.996 | -4.769 |
G.A.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 38 | 20 | 145 | 41 | -64.05227 | 30.691 | 298.15 | 0.304 | 7.732 | -2.305 |
C.F.t.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 32 | 2,706 | 858 | -98.84129 | 17.066 | 298.15 | 0.784 | 13.024 | -3.883 |
V.MeW.Mec.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 37 | 5,017 | 1,236 | -112.01733 | 22.966 | 298.15 | 0.568 | 14.242 | -4.246 |
n.n.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 74 | 39 | 1,062 | 609 | -118.59393 | 59.301 | 298.15 | 0.504 | 9.274 | -2.765 |
T.L.T.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 27 | 932 | 104 | -87.94413 | 41.617 | 298.15 | 0.341 | 12.118 | -3.613 |
T.L.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 34 | 3,101 | 777 | -105.0954 | 14.558 | 298.15 | 0.488 | 13.776 | -4.107 |
f.N.V.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 33 | 1,106 | 245 | -100.17911 | 28.877 | 298.15 | 0.728 | 10.284 | -3.066 |
C.l.MeS.A | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C1=O | 4 | 54 | 26 | 1,994 | 520 | -83.94736 | 22.136 | 298.15 | 0.604 | 12.445 | -3.71 |
W.V.T.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 32 | 1,109 | 400 | -97.00389 | 20.065 | 298.15 | 0.509 | 11.207 | -3.341 |
MeG.W.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 3,109 | 1,194 | -110.98991 | 5.88 | 298.15 | 0.555 | 14.034 | -4.184 |
MeA.I.p.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 4 | 60 | 28 | 2,006 | 162 | -89.19932 | 34.797 | 298.15 | 0.456 | 12.585 | -3.752 |
W.S.W.Meq | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 4 | 79 | 44 | 1,493 | 1,110 | -129.29352 | 24.15 | 298.15 | 0.941 | 8.158 | -2.432 |
MeS.p.MeT.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 56 | 28 | 2,214 | 734 | -90.16456 | 15.972 | 298.15 | 0.627 | 12.059 | -3.595 |
W.G.MeT.MeY | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 4 | 72 | 39 | 1,813 | 547 | -115.96372 | 27.173 | 298.15 | 0.637 | 12.144 | -3.621 |
F.F.S.N | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 696 | 356 | -107.47303 | 35.562 | 298.15 | 1.017 | 8.214 | -2.449 |
F.Y.MeC.G | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1CS | 4 | 62 | 34 | 1,841 | 800 | -101.06841 | 16.162 | 298.15 | 1.032 | 12.014 | -3.582 |
P.f.F.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 78 | 43 | 760 | 425 | -121.70464 | 15.889 | 298.15 | 1.216 | 10.481 | -3.125 |
w.I.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 2,211 | 1,635 | -128.39705 | 10.999 | 298.15 | 0.943 | 11.909 | -3.551 |
W.V.P.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 39 | 1,613 | 616 | -113.15153 | 18.832 | 298.15 | 0.755 | 11.471 | -3.42 |
I.T.Mei.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 66 | 30 | 3,200 | 717 | -97.43358 | 56.541 | 298.15 | 0.326 | 12.573 | -3.749 |
A.G.I.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 55 | 25 | 1,710 | 116 | -79.80777 | 12.976 | 298.15 | 0.494 | 13.091 | -3.903 |
T.W.I.W | 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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 43 | 1,824 | 975 | -125.96946 | 22.866 | 298.15 | 0.839 | 11.785 | -3.514 |
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