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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.W.MeV.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 97 | 49 | 3,936 | 1,104 | -145.90234 | 46.432 | 298.15 | 0.42 | 12.385 | -3.693 |
P.G.V.G.Mes | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)CNC1=O | 5 | 58 | 29 | 410 | 75 | -92.5373 | 47.634 | 298.15 | 0.405 | 9.142 | -2.726 |
F.T.V.C.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 68 | 35 | 1,240 | 463 | -108.5152 | 24.213 | 298.15 | 0.671 | 11.82 | -3.524 |
N.Mei.n.L.W | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 93 | 47 | 4,030 | 1,408 | -144.10172 | 37.053 | 298.15 | 0.675 | 12.615 | -3.761 |
G.MeC.V.C.T | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 62 | 31 | 1,888 | 473 | -100.03796 | 35.348 | 298.15 | 0.599 | 11.19 | -3.336 |
Q.y.F.P.y | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 51 | 3,327 | 2,601 | -150.95574 | 6.624 | 298.15 | 1.175 | 12.084 | -3.603 |
MeW.Y.MeT.Mev.t | CC(C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 98 | 50 | 2,368 | 744 | -151.87303 | 50.484 | 298.15 | 0.366 | 13.19 | -3.933 |
G.MeS.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 2,140 | 1,292 | -119.41912 | 10.988 | 298.15 | 0.771 | 11.902 | -3.548 |
MeA.Men.W.Men.N | C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 85 | 46 | 2,618 | 1,075 | -141.09602 | 35.378 | 298.15 | 0.665 | 12.142 | -3.62 |
N.C.W.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 1,725 | 1,079 | -128.26675 | 28.315 | 298.15 | 0.835 | 9.668 | -2.882 |
T.F.F.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 42 | 1,102 | 437 | -128.28851 | 31.433 | 298.15 | 0.507 | 10.225 | -3.049 |
Q.Q.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 43 | 1,147 | 326 | -134.10935 | 34.804 | 298.15 | 0.437 | 10.506 | -3.132 |
MeF.T.N.V.Mev | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 86 | 42 | 2,772 | 407 | -130.76528 | 39.692 | 298.15 | 0.39 | 12.726 | -3.794 |
V.I.V.Q.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 39 | 6,052 | 2,095 | -124.47749 | 46.431 | 298.15 | 0.64 | 12.985 | -3.872 |
G.c.n.Q.S | NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 60 | 33 | 357 | 352 | -106.61607 | 13.946 | 298.15 | 0.937 | 7.054 | -2.103 |
G.L.T.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 39 | 4,535 | 1,748 | -122.0112 | 24.099 | 298.15 | 0.92 | 13.931 | -4.153 |
MeY.Meq.G.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 84 | 42 | 6,781 | 2,307 | -130.85193 | 12.315 | 298.15 | 0.732 | 14.676 | -4.376 |
A.N.F.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 40 | 1,266 | 516 | -119.41935 | 19.457 | 298.15 | 0.488 | 11.025 | -3.287 |
L.G.Q.F.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 82 | 40 | 2,185 | 610 | -123.53319 | 53.752 | 298.15 | 0.444 | 11.846 | -3.532 |
p.S.Mew.C.W | CN1C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 87 | 48 | 1,811 | 1,395 | -141.04574 | 7.828 | 298.15 | 0.973 | 10.504 | -3.132 |
W.V.G.Mey.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 81 | 43 | 2,248 | 918 | -127.91034 | 8.364 | 298.15 | 0.611 | 11.909 | -3.551 |
q.F.G.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 68 | 37 | 255 | 152 | -114.1963 | 64.872 | 298.15 | 0.476 | 6.013 | -1.793 |
N.L.L.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 74 | 36 | 1,350 | 491 | -115.95566 | 39.095 | 298.15 | 0.408 | 11.49 | -3.426 |
I.F.P.N.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 41 | 759 | 157 | -124.68161 | 31.219 | 298.15 | 0.752 | 10.569 | -3.151 |
p.Y.MeW.MeW.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 103 | 56 | 4,085 | 1,748 | -163.09341 | 14.667 | 298.15 | 0.9 | 13.491 | -4.022 |
N.T.P.Mey.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 39 | 1,516 | 633 | -121.16069 | 20.701 | 298.15 | 0.801 | 9.945 | -2.965 |
Mec.Y.Mei.F.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 45 | 2,299 | 870 | -136.9804 | 29.892 | 298.15 | 0.513 | 12.038 | -3.589 |
P.i.I.W.T | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 90 | 44 | 5,899 | 3,387 | -134.16595 | 16.618 | 298.15 | 0.787 | 13.193 | -3.934 |
Mev.G.W.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 83 | 41 | 3,317 | 1,353 | -125.67574 | 34.971 | 298.15 | 0.907 | 12.489 | -3.724 |
f.Mev.G.N.f | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 42 | 2,453 | 955 | -125.74785 | 15.59 | 298.15 | 0.447 | 12.833 | -3.826 |
F.G.L.W.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 51 | 2,037 | 990 | -146.46486 | 18.989 | 298.15 | 0.535 | 10.931 | -3.259 |
MeW.I.MeW.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 106 | 54 | 4,456 | 2,091 | -160.23883 | 49.356 | 298.15 | 0.456 | 13.002 | -3.876 |
P.V.V.T.Y | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 1,727 | 257 | -124.1727 | 35.805 | 298.15 | 0.296 | 11.55 | -3.444 |
W.V.Q.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 46 | 4,608 | 1,450 | -140.77715 | 62.241 | 298.15 | 0.212 | 14.098 | -4.203 |
Y.c.P.L.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 72 | 37 | 2,435 | 1,113 | -113.85067 | 8.115 | 298.15 | 1.079 | 13.368 | -3.986 |
I.A.C.A.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 57 | 28 | 2,135 | 589 | -89.55704 | 44.068 | 298.15 | 0.676 | 10.77 | -3.211 |
a.G.Y.S.W | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 73 | 41 | 750 | 534 | -122.47369 | 8.904 | 298.15 | 0.454 | 9.522 | -2.839 |
MeC.s.Mel.A.MeT | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N[C@H](CO)C(=O)N1C | 5 | 74 | 35 | 1,944 | 235 | -113.52372 | 67.346 | 298.15 | 0.37 | 11.455 | -3.415 |
N.Mew.I.Mew.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 101 | 53 | 6,979 | 3,980 | -156.06356 | 18.902 | 298.15 | 0.631 | 13.619 | -4.061 |
Q.C.Mel.Q.MeC | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 81 | 40 | 2,923 | 1,281 | -127.97159 | 12.98 | 298.15 | 0.505 | 12.367 | -3.687 |
S.C.W.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 47 | 1,976 | 1,330 | -138.88459 | 14.306 | 298.15 | 0.935 | 11.359 | -3.387 |
I.MeY.W.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 49 | 2,794 | 1,649 | -147.15169 | 38.258 | 298.15 | 0.619 | 11.253 | -3.355 |
W.G.MeQ.N.F | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 85 | 47 | 792 | 330 | -139.99302 | 16.28 | 298.15 | 0.699 | 9.506 | -2.834 |
V.I.Q.MeI.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 96 | 42 | 7,588 | 1,745 | -133.9756 | 69.369 | 298.15 | 0.247 | 14.915 | -4.447 |
P.N.P.W.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 43 | 122 | 122 | -128.25168 | 16.861 | 298.15 | 0.648 | 5.71 | -1.702 |
P.W.S.W.A | 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]2CCCN2C1=O | 5 | 83 | 46 | 1,373 | 972 | -134.62689 | 15.412 | 298.15 | 1.18 | 9.854 | -2.938 |
a.MeQ.P.S.MeN | C[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 72 | 37 | 1,480 | 295 | -118.1976 | 32.677 | 298.15 | 0.684 | 10.909 | -3.252 |
Y.T.y.V.Y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 93 | 50 | 2,815 | 1,878 | -150.44712 | 22.337 | 298.15 | 0.612 | 11.168 | -3.33 |
W.C.F.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 1,957 | 1,156 | -146.94641 | 10.472 | 298.15 | 1.03 | 11.797 | -3.517 |
q.Mef.P.W.Q | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccccc1 | 5 | 95 | 51 | 1,198 | 650 | -151.65572 | 11.888 | 298.15 | 0.896 | 10.79 | -3.217 |
P.F.V.N.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 831 | 269 | -129.02214 | 25.597 | 298.15 | 0.459 | 9.982 | -2.976 |
P.A.Q.MeQ.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 45 | 1,661 | 881 | -136.76037 | 17.002 | 298.15 | 0.744 | 10.376 | -3.094 |
G.A.MeF.Met.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 78 | 41 | 2,461 | 514 | -124.23472 | 28.92 | 298.15 | 0.562 | 13.735 | -4.095 |
Q.I.C.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 85 | 44 | 2,356 | 1,629 | -133.51104 | 9.323 | 298.15 | 0.847 | 11.916 | -3.553 |
G.N.a.C.T | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 56 | 30 | 972 | 479 | -96.95526 | 33.291 | 298.15 | 0.64 | 8.696 | -2.593 |
MeA.Mev.P.Mev.Q | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 5 | 82 | 38 | 3,928 | 223 | -120.302 | 86.74 | 298.15 | 0.207 | 12.833 | -3.826 |
W.A.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 3,983 | 2,487 | -137.98852 | 12.818 | 298.15 | 0.576 | 11.952 | -3.563 |
F.P.A.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 42 | 1,848 | 649 | -124.58148 | 29.81 | 298.15 | 0.595 | 12.202 | -3.638 |
P.A.I.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 34 | 1,996 | 317 | -108.36534 | 10.477 | 298.15 | 0.46 | 12.837 | -3.827 |
Q.S.S.P.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 39 | 688 | 534 | -121.14711 | 13.582 | 298.15 | 0.875 | 8.278 | -2.468 |
G.i.i.i.T | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 78 | 35 | 3,790 | 1,337 | -112.54257 | 18.821 | 298.15 | 0.485 | 12.863 | -3.835 |
A.A.MeC.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 2,470 | 481 | -102.38925 | 19.617 | 298.15 | 0.435 | 12.688 | -3.783 |
G.Y.W.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | 5 | 80 | 46 | 1,508 | 1,204 | -134.20554 | 19.912 | 298.15 | 1.182 | 9.352 | -2.788 |
Q.I.Y.T.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 93 | 45 | 3,125 | 1,394 | -141.17638 | 67.897 | 298.15 | 0.245 | 12.365 | -3.687 |
Y.Met.N.Men.c | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 80 | 43 | 2,145 | 876 | -135.08396 | 26.132 | 298.15 | 0.863 | 11.509 | -3.432 |
Q.MeT.L.t.Mew | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 94 | 47 | 2,776 | 767 | -145.7435 | 26.262 | 298.15 | 0.553 | 13.33 | -3.974 |
N.Q.T.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 1,174 | 380 | -116.04046 | 14.691 | 298.15 | 0.578 | 11.488 | -3.425 |
Mel.P.Meq.MeT.V | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 89 | 41 | 4,660 | 1,451 | -130.69884 | 32.035 | 298.15 | 0.344 | 13.299 | -3.965 |
P.q.A.T.Y | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 76 | 40 | 1,162 | 574 | -124.33624 | 29.905 | 298.15 | 0.703 | 9.121 | -2.719 |
Men.Y.T.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 83 | 45 | 1,725 | 911 | -137.97456 | 15.87 | 298.15 | 0.469 | 11.454 | -3.415 |
A.c.N.S.Q | 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](CS)NC1=O | 5 | 63 | 34 | 471 | 348 | -109.78344 | 18.202 | 298.15 | 0.702 | 7.919 | -2.361 |
C.n.A.P.G | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 56 | 30 | 603 | 325 | -95.04486 | 11.645 | 298.15 | 0.744 | 8.949 | -2.668 |
Q.Q.A.T.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 42 | 911 | 462 | -131.84053 | 33.396 | 298.15 | 0.292 | 7.907 | -2.358 |
P.P.W.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 44 | 83 | 81 | -131.42478 | 22.397 | 298.15 | 0.942 | 6.129 | -1.827 |
P.P.MeV.C.MeW | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 85 | 43 | 3,979 | 823 | -129.16353 | 38.002 | 298.15 | 0.774 | 13.006 | -3.878 |
F.L.F.P.Mel | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 95 | 46 | 5,304 | 1,863 | -137.24972 | 33.341 | 298.15 | 0.576 | 14.945 | -4.456 |
A.Q.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 70 | 34 | 1,336 | 208 | -107.63317 | 38.931 | 298.15 | 0.512 | 11.621 | -3.465 |
C.A.MeV.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 41 | 4,862 | 1,845 | -124.85617 | 23.748 | 298.15 | 0.677 | 13.368 | -3.986 |
n.n.A.p.C | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 5 | 63 | 34 | 519 | 295 | -107.88248 | 24.12 | 298.15 | 0.903 | 8.036 | -2.396 |
W.S.N.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 78 | 41 | 691 | 307 | -125.83774 | 30.813 | 298.15 | 0.541 | 10.696 | -3.189 |
Y.N.A.C.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 37 | 1,116 | 777 | -115.91787 | 12.646 | 298.15 | 0.691 | 9.621 | -2.868 |
MeL.W.I.G.V | 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](C(C)C)NC(=O)CNC1=O | 5 | 88 | 42 | 6,225 | 2,227 | -127.94395 | 11.999 | 298.15 | 0.47 | 13.466 | -4.015 |
N.Y.A.P.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 43 | 603 | 224 | -128.82429 | 29.324 | 298.15 | 0.606 | 9.405 | -2.804 |
Mey.W.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 5 | 92 | 48 | 3,968 | 2,034 | -142.81368 | 14.306 | 298.15 | 0.791 | 12.139 | -3.619 |
W.W.W.N.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 105 | 58 | 2,767 | 1,502 | -167.03761 | 6.639 | 298.15 | 0.755 | 12.284 | -3.662 |
C.Meq.P.T.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 79 | 41 | 2,085 | 1,065 | -126.67127 | 13.66 | 298.15 | 0.68 | 10.998 | -3.279 |
I.Y.s.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 39 | 1,718 | 1,124 | -121.89717 | 9.443 | 298.15 | 0.775 | 11.854 | -3.534 |
Met.N.P.P.W | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 83 | 44 | 921 | 452 | -133.3253 | 40.632 | 298.15 | 0.828 | 8.927 | -2.662 |
MeN.A.P.V.s | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 68 | 34 | 1,014 | 298 | -108.5264 | 24.602 | 298.15 | 0.405 | 11.472 | -3.42 |
P.S.s.MeS.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 34 | 1,304 | 330 | -110.15419 | 45.63 | 298.15 | 0.716 | 10.269 | -3.062 |
N.A.C.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 71 | 36 | 1,201 | 383 | -115.22392 | 41.748 | 298.15 | 0.526 | 10.614 | -3.165 |
A.P.Men.Met.a | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 34 | 1,249 | 58 | -108.53364 | 75.448 | 298.15 | 0.174 | 10.858 | -3.237 |
q.s.A.G.MeS | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 5 | 59 | 31 | 547 | 192 | -100.93857 | 79.353 | 298.15 | 0.478 | 6.426 | -1.916 |
S.MeT.A.Y.W | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 45 | 1,311 | 456 | -136.04439 | 28.645 | 298.15 | 0.693 | 10.649 | -3.175 |
MeT.N.V.W.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,822 | 929 | -132.25427 | 23.371 | 298.15 | 0.555 | 12.122 | -3.614 |
F.Mec.V.I.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 83 | 40 | 5,245 | 2,560 | -123.52831 | 15.881 | 298.15 | 0.931 | 13.833 | -4.124 |
T.Y.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 41 | 1,801 | 681 | -128.23897 | 35.734 | 298.15 | 0.538 | 11.404 | -3.4 |
Men.I.Q.Mey.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 45 | 4,325 | 2,443 | -140.51647 | 25.684 | 298.15 | 0.634 | 12.818 | -3.822 |
C.T.Mes.F.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 73 | 38 | 2,540 | 968 | -119.80885 | 40.439 | 298.15 | 0.593 | 11.391 | -3.396 |
P.c.P.V.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 71 | 34 | 1,645 | 191 | -106.54654 | 22.277 | 298.15 | 0.55 | 12.203 | -3.638 |
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