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.MeG.Meq.Q.P | CN1CC(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C1=O | 5 | 78 | 40 | 1,050 | 430 | -126.96114 | 16.215 | 298.15 | 0.69 | 10.293 | -3.069 |
F.N.L.i.MeS | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 86 | 42 | 3,049 | 1,366 | -130.76435 | 20.293 | 298.15 | 0.605 | 12.917 | -3.851 |
n.N.G.L.n | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 68 | 36 | 604 | 241 | -115.30579 | 16.162 | 298.15 | 0.526 | 9.749 | -2.907 |
W.L.Mes.MeT.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 88 | 44 | 5,451 | 2,564 | -135.05878 | 25.1 | 298.15 | 0.719 | 12.995 | -3.875 |
MeV.y.L.G.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 5 | 88 | 41 | 6,819 | 1,780 | -127.44029 | 13.716 | 298.15 | 0.605 | 14.466 | -4.313 |
S.A.F.Y.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 1,214 | 568 | -117.89745 | 22.609 | 298.15 | 0.76 | 10.595 | -3.159 |
L.MeN.I.MeN.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 88 | 41 | 5,804 | 2,068 | -130.96847 | 29.306 | 298.15 | 0.406 | 14.348 | -4.278 |
F.L.C.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 43 | 2,123 | 1,346 | -130.64252 | 10.308 | 298.15 | 0.613 | 12.187 | -3.634 |
S.A.G.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 5 | 58 | 29 | 1,185 | 618 | -94.43664 | 29.722 | 298.15 | 0.589 | 10.431 | -3.11 |
P.W.Mev.MeA.P | CC(C)[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 84 | 42 | 2,829 | 376 | -125.92464 | 9.797 | 298.15 | 0.491 | 14.145 | -4.217 |
P.Q.F.P.S | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 76 | 40 | 293 | 178 | -122.41516 | 33.25 | 298.15 | 0.786 | 6.199 | -1.848 |
V.P.I.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 37 | 946 | 152 | -118.03719 | 71.257 | 298.15 | 0.284 | 10.689 | -3.187 |
C.W.w.A.Q | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 48 | 2,127 | 1,816 | -141.32056 | 8.58 | 298.15 | 1.104 | 11.305 | -3.371 |
A.G.F.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 65 | 34 | 143 | 43 | -102.35104 | 30.416 | 298.15 | 0.622 | 8.007 | -2.387 |
Mec.i.i.G.A | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 69 | 32 | 1,749 | 436 | -102.22341 | 36.196 | 298.15 | 0.338 | 11.909 | -3.551 |
MeA.T.I.MeN.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 70 | 34 | 1,104 | 112 | -109.54477 | 96.35 | 298.15 | 0.096 | 10.461 | -3.119 |
P.Y.V.c.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 79 | 41 | 881 | 356 | -126.68359 | 25.24 | 298.15 | 0.658 | 9.874 | -2.944 |
f.S.G.Mes.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 68 | 35 | 2,321 | 979 | -109.32844 | 33.789 | 298.15 | 0.761 | 11.875 | -3.541 |
Met.V.P.V.Met | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 80 | 37 | 2,782 | 399 | -118.76878 | 35.033 | 298.15 | 0.534 | 13.349 | -3.98 |
Y.V.W.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 45 | 3,616 | 2,355 | -134.24135 | 11.459 | 298.15 | 0.568 | 13.479 | -4.019 |
W.L.C.w.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 94 | 49 | 3,777 | 2,813 | -144.32451 | 22.442 | 298.15 | 0.689 | 12.445 | -3.71 |
F.Y.G.Q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 87 | 45 | 2,437 | 1,123 | -136.16111 | 46.91 | 298.15 | 0.586 | 10.64 | -3.172 |
V.G.MeN.I.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 78 | 36 | 2,368 | 309 | -114.97763 | 37.124 | 298.15 | 0.257 | 12.776 | -3.809 |
F.G.Mev.y.MeY | CC(C)[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 91 | 48 | 2,734 | 774 | -142.29876 | 21.557 | 298.15 | 0.619 | 13.314 | -3.969 |
W.W.C.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 49 | 887 | 874 | -143.47798 | 6.992 | 298.15 | 1.267 | 9.533 | -2.842 |
G.P.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 58 | 29 | 2,240 | 1,089 | -91.71313 | 6.514 | 298.15 | 0.992 | 12.615 | -3.761 |
F.F.N.MeC.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 88 | 48 | 2,117 | 1,035 | -140.72048 | 26.945 | 298.15 | 0.686 | 11.131 | -3.319 |
C.MeY.S.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 75 | 38 | 3,856 | 1,529 | -118.91546 | 21.264 | 298.15 | 0.745 | 11.797 | -3.517 |
I.Q.P.Y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 42 | 1,380 | 592 | -129.84421 | 17.02 | 298.15 | 0.538 | 10.948 | -3.264 |
Men.Q.Q.W.Men | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1CC(N)=O | 5 | 92 | 50 | 1,266 | 664 | -153.92901 | 20.734 | 298.15 | 0.688 | 9.797 | -2.921 |
MeS.Q.G.Q.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 5 | 66 | 35 | 501 | 286 | -113.76543 | 28.217 | 298.15 | 0.796 | 7.366 | -2.196 |
V.V.P.S.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 71 | 35 | 513 | 54 | -111.70254 | 53.598 | 298.15 | 0.399 | 10.573 | -3.152 |
N.W.I.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 96 | 49 | 3,286 | 1,432 | -146.15981 | 34.165 | 298.15 | 0.365 | 12.159 | -3.625 |
V.Mec.V.C.F | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 38 | 3,181 | 1,498 | -117.19488 | 44.885 | 298.15 | 0.687 | 11.449 | -3.413 |
Mey.P.S.MeW.MeA | C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 47 | 4,160 | 1,059 | -140.45952 | 10.722 | 298.15 | 0.613 | 13.323 | -3.972 |
T.L.V.T.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 37 | 1,943 | 550 | -119.94438 | 49.459 | 298.15 | 0.4 | 11.493 | -3.427 |
S.C.N.V.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 59 | 31 | 1,518 | 976 | -100.11393 | 18.126 | 298.15 | 0.881 | 9.897 | -2.951 |
A.C.Mew.MeG.MeG | C[C@@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC1=O | 5 | 68 | 36 | 2,861 | 818 | -109.02106 | 27.186 | 298.15 | 0.439 | 12.499 | -3.727 |
N.N.A.G.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC1=O | 5 | 52 | 29 | 172 | 121 | -92.96799 | 33.714 | 298.15 | 0.404 | 5.696 | -1.698 |
G.F.Men.L.c | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 5 | 74 | 38 | 4,187 | 2,679 | -117.27244 | 23.491 | 298.15 | 1.063 | 12.486 | -3.723 |
N.G.P.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 61 | 31 | 959 | 428 | -98.13011 | 31.948 | 298.15 | 0.955 | 9.833 | -2.932 |
N.C.Y.s.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 38 | 1,080 | 976 | -119.16275 | 11.546 | 298.15 | 1.43 | 10.46 | -3.119 |
G.G.G.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC1=O | 5 | 54 | 28 | 699 | 317 | -89.63401 | 11.72 | 298.15 | 0.44 | 10.097 | -3.01 |
T.MeI.p.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 43 | 4,264 | 1,487 | -133.67098 | 10.034 | 298.15 | 0.63 | 14.483 | -4.318 |
c.N.Y.C.Mec | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]1CS | 5 | 71 | 39 | 1,486 | 1,112 | -121.51325 | 12.896 | 298.15 | 0.977 | 10.539 | -3.142 |
L.L.N.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 39 | 7,258 | 3,096 | -124.47578 | 31.324 | 298.15 | 0.652 | 14.416 | -4.298 |
MeN.Met.C.F.MeN | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 82 | 43 | 2,801 | 706 | -134.169 | 32.689 | 298.15 | 0.656 | 12.106 | -3.609 |
Met.S.V.G.c | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 62 | 31 | 927 | 243 | -100.85671 | 83.287 | 298.15 | 0.366 | 8.06 | -2.403 |
L.I.Y.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 43 | 4,699 | 1,611 | -133.94099 | 31.022 | 298.15 | 0.737 | 14.382 | -4.288 |
I.W.F.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 50 | 1,303 | 414 | -149.49241 | 9.619 | 298.15 | 0.67 | 12.636 | -3.768 |
Q.MeT.N.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 39 | 1,296 | 432 | -125.62397 | 33.73 | 298.15 | 0.555 | 11.082 | -3.304 |
Y.G.Mew.T.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C1=O | 5 | 82 | 44 | 3,500 | 1,363 | -131.9736 | 12.257 | 298.15 | 0.584 | 14.506 | -4.325 |
L.Mes.MeF.Mes.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 83 | 40 | 7,325 | 2,004 | -125.1567 | 22.572 | 298.15 | 0.492 | 14.273 | -4.255 |
T.s.T.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 34 | 1,760 | 578 | -112.08018 | 53.059 | 298.15 | 0.742 | 10.41 | -3.104 |
C.I.MeA.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 74 | 37 | 1,366 | 377 | -118.38926 | 40.445 | 298.15 | 0.472 | 10.805 | -3.222 |
G.Mev.S.Q.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)N1C | 5 | 73 | 35 | 1,983 | 474 | -112.70669 | 34.93 | 298.15 | 0.4 | 11.938 | -3.559 |
MeG.MeG.Meq.MeI.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 73 | 35 | 7,151 | 1,735 | -111.88214 | 30.936 | 298.15 | 0.437 | 12.879 | -3.84 |
Y.Q.L.Mes.Mes | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 85 | 43 | 4,335 | 2,592 | -135.73268 | 25.359 | 298.15 | 0.708 | 12.424 | -3.704 |
Q.Men.A.F.S | C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 40 | 1,222 | 585 | -124.58953 | 28.027 | 298.15 | 0.565 | 10.161 | -3.03 |
MeL.V.P.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 85 | 38 | 4,997 | 549 | -121.03778 | 67.376 | 298.15 | 0.337 | 12.699 | -3.786 |
A.G.Meq.A.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 61 | 31 | 716 | 101 | -98.13364 | 49.564 | 298.15 | 0.357 | 9.138 | -2.724 |
S.MeV.l.I.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 87 | 38 | 6,417 | 2,232 | -122.0439 | 10.69 | 298.15 | 0.629 | 14.433 | -4.303 |
Meq.C.I.T.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 40 | 3,953 | 1,519 | -128.62085 | 34.564 | 298.15 | 0.354 | 12.803 | -3.817 |
N.Y.G.y.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 44 | 796 | 602 | -134.07051 | 24.035 | 298.15 | 1.199 | 9.025 | -2.691 |
q.V.MeI.T.A | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 79 | 37 | 2,081 | 268 | -119.04498 | 70.145 | 298.15 | 0.285 | 12.678 | -3.78 |
C.q.F.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 47 | 586 | 320 | -140.81556 | 38.474 | 298.15 | 0.747 | 7.96 | -2.373 |
Y.C.S.T.MeN | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 74 | 40 | 1,429 | 549 | -126.32016 | 31.973 | 298.15 | 0.875 | 10.292 | -3.069 |
Y.V.G.P.MeV | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 77 | 38 | 2,966 | 642 | -116.93642 | 21.112 | 298.15 | 0.491 | 12.693 | -3.785 |
S.W.S.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 45 | 1,796 | 1,031 | -135.12635 | 13.954 | 298.15 | 0.5 | 11.206 | -3.341 |
G.s.Y.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)CNC1=O | 5 | 67 | 38 | 540 | 406 | -119.16663 | 26.51 | 298.15 | 1.151 | 7.871 | -2.347 |
N.MeT.T.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 43 | 883 | 241 | -134.99732 | 44.144 | 298.15 | 0.526 | 10.557 | -3.148 |
I.P.W.s.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 41 | 1,334 | 873 | -124.74499 | 19.723 | 298.15 | 0.905 | 10.62 | -3.166 |
V.s.S.c.s | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O | 5 | 60 | 31 | 1,054 | 688 | -101.75081 | 44.249 | 298.15 | 0.735 | 8.448 | -2.519 |
MeF.V.I.Q.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 43 | 5,408 | 1,599 | -133.03218 | 46.544 | 298.15 | 0.387 | 12.882 | -3.841 |
MeW.C.Meq.T.MeF | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 95 | 50 | 3,871 | 1,779 | -150.30461 | 16.407 | 298.15 | 0.528 | 12.868 | -3.836 |
MeT.Mey.Q.L.MeA | 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@@H](C)O)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 90 | 44 | 2,407 | 595 | -138.00602 | 68.891 | 298.15 | 0.353 | 11.874 | -3.54 |
N.F.W.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 51 | 805 | 355 | -149.28538 | 33.183 | 298.15 | 0.661 | 9.338 | -2.784 |
Q.A.P.f.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 40 | 1,940 | 486 | -122.51892 | 44.471 | 298.15 | 0.51 | 11.313 | -3.373 |
A.Meq.Y.Meq.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 44 | 2,944 | 1,438 | -136.2642 | 27.695 | 298.15 | 0.445 | 10.181 | -3.035 |
L.F.Mey.P.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 2,926 | 1,211 | -128.65855 | 19.972 | 298.15 | 0.61 | 13.315 | -3.97 |
T.F.F.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 41 | 2,072 | 892 | -123.32162 | 36.819 | 298.15 | 0.49 | 11.973 | -3.57 |
Mei.T.A.G.MeV | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 72 | 33 | 2,628 | 313 | -106.21211 | 69.064 | 298.15 | 0.281 | 12.596 | -3.755 |
I.p.MeL.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 76 | 35 | 4,324 | 1,329 | -111.53525 | 16.841 | 298.15 | 0.653 | 12.779 | -3.81 |
N.T.MeI.A.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 77 | 38 | 1,443 | 284 | -122.37205 | 47.35 | 298.15 | 0.281 | 11.181 | -3.333 |
W.P.W.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 97 | 54 | 1,982 | 1,529 | -156.7664 | 14.055 | 298.15 | 1.115 | 11.19 | -3.336 |
V.F.Y.Y.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 49 | 2,154 | 845 | -144.45656 | 16.239 | 298.15 | 0.825 | 12.602 | -3.757 |
V.G.N.T.N | CC(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)NC(=O)CNC1=O | 5 | 65 | 34 | 1,170 | 441 | -109.70552 | 65.93 | 298.15 | 0.557 | 8.542 | -2.547 |
C.W.W.L.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 100 | 51 | 4,792 | 1,661 | -150.65388 | 13.421 | 298.15 | 0.694 | 13.521 | -4.031 |
Mef.Mev.I.s.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 86 | 41 | 5,041 | 1,700 | -127.50203 | 25.087 | 298.15 | 0.556 | 13.768 | -4.105 |
Y.MeS.A.P.Y | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 43 | 1,402 | 512 | -130.46563 | 11.012 | 298.15 | 0.759 | 12.022 | -3.584 |
Q.T.Mec.a.W | C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 1,787 | 740 | -129.09003 | 23.474 | 298.15 | 0.887 | 10.78 | -3.214 |
Y.N.S.A.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 63 | 35 | 1,121 | 753 | -109.50221 | 15.62 | 298.15 | 0.941 | 10.04 | -2.993 |
Mec.n.Mes.W.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CS | 5 | 83 | 45 | 1,357 | 817 | -138.74784 | 33.978 | 298.15 | 0.698 | 8.845 | -2.637 |
Mes.A.s.F.Q | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 5 | 72 | 38 | 961 | 398 | -118.9963 | 45.034 | 298.15 | 0.647 | 8.687 | -2.59 |
Q.C.L.S.P | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,502 | 906 | -114.9429 | 35.902 | 298.15 | 0.91 | 9.449 | -2.817 |
P.q.V.G.MeY | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 78 | 40 | 3,459 | 1,642 | -123.42992 | 12.587 | 298.15 | 0.788 | 12.803 | -3.817 |
Mei.Q.C.V.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 76 | 36 | 2,057 | 651 | -115.05888 | 78.934 | 298.15 | 0.114 | 11.788 | -3.515 |
c.A.S.n.a | C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 56 | 30 | 435 | 177 | -96.95714 | 33.058 | 298.15 | 0.538 | 8.366 | -2.494 |
L.N.Mei.T.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 76 | 36 | 1,844 | 411 | -115.87777 | 39.999 | 298.15 | 0.18 | 12.439 | -3.709 |
P.N.A.S.T | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 63 | 33 | 228 | 79 | -106.26494 | 86.489 | 298.15 | 0.287 | 5.613 | -1.674 |
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