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.C.V.W.G.Q | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 89 | 48 | 577 | 227 | -147.52431 | 17.256 | 298.15 | 0.581 | 9.802 | -2.922 |
W.N.W.Q.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 61 | 726 | 207 | -182.91591 | 61.091 | 298.15 | 0.734 | 7.801 | -2.326 |
W.N.I.A.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 100 | 51 | 2,510 | 176 | -156.94291 | 51.656 | 298.15 | 0.368 | 12.442 | -3.709 |
A.N.V.N.V.MeW | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 50 | 1,708 | 229 | -153.77583 | 43.733 | 298.15 | 0.243 | 12.35 | -3.682 |
Q.f.I.T.S.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 50 | 2,098 | 517 | -157.33421 | 15.006 | 298.15 | 0.694 | 12.712 | -3.79 |
F.G.P.N.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 46 | 3,882 | 1,885 | -141.69288 | 16.719 | 298.15 | 0.444 | 13.477 | -4.018 |
P.G.A.S.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 80 | 38 | 2,030 | 556 | -121.20321 | 47.186 | 298.15 | 0.338 | 11.643 | -3.471 |
C.F.t.Mey.G.G | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 83 | 45 | 869 | 367 | -137.14856 | 53.601 | 298.15 | 0.671 | 8.729 | -2.602 |
MeV.MeY.l.N.l.P | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 109 | 52 | 5,617 | 1,979 | -161.60238 | 57.604 | 298.15 | 0.286 | 14.62 | -4.359 |
Q.Y.N.MeA.Mev.Meq | CC(C)[C@@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 6 | 104 | 53 | 4,259 | 440 | -166.10478 | 11.841 | 298.15 | 0.238 | 14.203 | -4.234 |
G.F.W.Y.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 100 | 56 | 1,812 | 1,147 | -166.19591 | 8.869 | 298.15 | 0.763 | 12.302 | -3.668 |
A.Mev.V.V.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 6 | 91 | 41 | 4,704 | 1,044 | -131.7139 | 6.6 | 298.15 | 0.295 | 14.231 | -4.243 |
l.N.T.P.L.l | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 99 | 46 | 4,478 | 1,402 | -146.71287 | 58.816 | 298.15 | 0.332 | 13.89 | -4.141 |
N.N.Y.T.F.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 59 | 1,482 | 756 | -178.53092 | 15.185 | 298.15 | 0.714 | 10.899 | -3.25 |
s.w.A.W.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 99 | 53 | 653 | 307 | -158.88082 | 5.251 | 298.15 | 0.459 | 10.142 | -3.024 |
W.A.Mec.N.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 86 | 46 | 1,823 | 514 | -141.92798 | 44.423 | 298.15 | 0.463 | 9.909 | -2.954 |
MeW.V.L.L.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 99 | 48 | 5,487 | 2,009 | -148.01366 | 27.784 | 298.15 | 0.647 | 13.137 | -3.917 |
T.F.W.W.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 110 | 61 | 1,455 | 831 | -178.36044 | 15.939 | 298.15 | 0.956 | 10.41 | -3.104 |
Mec.Mes.Y.MeC.A.W | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 52 | 3,325 | 1,597 | -157.63367 | 16.807 | 298.15 | 0.695 | 13.28 | -3.959 |
MeG.S.Y.S.P.G | CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCC1=O | 6 | 74 | 40 | 479 | 257 | -125.23085 | 17.944 | 298.15 | 0.618 | 8.234 | -2.455 |
P.T.p.MeI.P.p | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N1C | 6 | 92 | 44 | 1,700 | 310 | -137.17577 | 32.082 | 298.15 | 0.629 | 11.925 | -3.555 |
I.Mel.MeG.Q.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 92 | 43 | 3,416 | 375 | -136.30246 | 54.318 | 298.15 | 0.428 | 12.622 | -3.763 |
Q.T.Mew.W.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 119 | 64 | 2,258 | 1,058 | -189.77865 | 67.252 | 298.15 | 0.318 | 11.261 | -3.357 |
T.T.N.C.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 48 | 1,607 | 638 | -151.8256 | 28.947 | 298.15 | 0.408 | 11.725 | -3.496 |
I.a.Y.A.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O | 6 | 91 | 47 | 3,385 | 1,373 | -143.40294 | 5.486 | 298.15 | 0.612 | 13.055 | -3.892 |
I.MeL.A.W.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 6 | 100 | 50 | 4,220 | 1,364 | -154.50774 | 21.428 | 298.15 | 0.579 | 13.315 | -3.97 |
Q.W.V.G.N.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 85 | 46 | 734 | 401 | -141.10588 | 19.945 | 298.15 | 0.627 | 9.669 | -2.883 |
G.I.Y.L.G.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 84 | 42 | 2,288 | 772 | -131.6757 | 22.966 | 298.15 | 0.633 | 12.931 | -3.855 |
P.i.Men.Mev.p.S | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 94 | 45 | 5,181 | 741 | -142.51557 | 7.093 | 298.15 | 0.404 | 14.204 | -4.235 |
V.L.P.MeY.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 111 | 51 | 9,347 | 2,630 | -158.27496 | 31.093 | 298.15 | 0.485 | 16.215 | -4.835 |
MeW.t.y.W.Q.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 117 | 64 | 1,537 | 589 | -190.68587 | 27.763 | 298.15 | 0.465 | 11.409 | -3.402 |
c.L.L.Y.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 103 | 49 | 7,316 | 4,523 | -152.02188 | 16.801 | 298.15 | 0.673 | 14.795 | -4.411 |
A.S.F.Y.C.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 84 | 46 | 1,362 | 756 | -140.39122 | 11.487 | 298.15 | 0.782 | 10.783 | -3.215 |
MeY.G.I.Mel.G.Q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 96 | 47 | 2,834 | 580 | -146.77806 | 16.564 | 298.15 | 0.396 | 12.995 | -3.875 |
V.V.Q.T.F.Meq | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 103 | 51 | 2,436 | 303 | -159.60225 | 71.563 | 298.15 | 0.073 | 12.947 | -3.86 |
t.L.S.L.Y.l | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 49 | 4,112 | 1,770 | -154.75207 | 57.667 | 298.15 | 0.227 | 14.38 | -4.287 |
F.T.MeS.G.MeT.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](CO)N(C)C1=O | 6 | 83 | 43 | 1,694 | 477 | -136.63129 | 30.333 | 298.15 | 0.543 | 11.458 | -3.416 |
n.MeG.S.I.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O | 6 | 71 | 36 | 1,095 | 324 | -116.04065 | 48.899 | 298.15 | 0.621 | 9.641 | -2.875 |
I.G.Q.MeF.Y.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 94 | 49 | 1,069 | 237 | -148.99937 | 28.421 | 298.15 | 0.348 | 11.981 | -3.572 |
S.A.N.MeL.w.S | CC(C)C[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 92 | 48 | 1,183 | 371 | -149.07188 | 58.03 | 298.15 | 0.357 | 11.006 | -3.281 |
V.Meq.Y.I.Mei.G | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 105 | 50 | 4,842 | 1,444 | -156.27395 | 50.853 | 298.15 | 0.525 | 12.778 | -3.81 |
C.Q.G.l.A.T | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 78 | 39 | 1,356 | 385 | -125.62799 | 39.384 | 298.15 | 0.196 | 10.826 | -3.228 |
C.N.V.N.C.P | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 42 | 583 | 290 | -133.46096 | 34.742 | 298.15 | 0.617 | 8.533 | -2.544 |
W.V.Y.S.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 108 | 55 | 5,395 | 1,888 | -167.87689 | 5.647 | 298.15 | 0.722 | 15.344 | -4.575 |
W.G.Y.N.W.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 114 | 66 | 603 | 491 | -189.34274 | 18.357 | 298.15 | 1.328 | 9.196 | -2.742 |
W.T.S.MeV.V.S | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 95 | 48 | 2,740 | 939 | -149.80693 | 45.874 | 298.15 | 0.473 | 11.533 | -3.439 |
W.F.G.L.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 88 | 47 | 2,050 | 1,169 | -140.72968 | 8.973 | 298.15 | 0.836 | 11.955 | -3.564 |
MeY.P.c.Q.S.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 88 | 47 | 1,166 | 720 | -147.63965 | 11.742 | 298.15 | 0.585 | 9.392 | -2.8 |
N.T.Y.Men.L.W | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 58 | 1,913 | 820 | -176.80782 | 29.752 | 298.15 | 0.302 | 11.857 | -3.535 |
Q.Met.c.MeT.C.P | C[C@H](O)[C@@H]1C(=O)N[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 87 | 44 | 1,946 | 1,030 | -141.42733 | 40.108 | 298.15 | 0.492 | 10.884 | -3.245 |
MeS.N.Mei.F.W.Mew | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 121 | 64 | 4,877 | 1,286 | -188.8589 | 37.998 | 298.15 | 0.177 | 12.579 | -3.75 |
S.C.W.W.W.Y | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 6 | 115 | 66 | 631 | 546 | -190.15591 | 21.683 | 298.15 | 1.131 | 8.205 | -2.446 |
Mef.W.V.N.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 113 | 58 | 4,216 | 659 | -174.99673 | 34.156 | 298.15 | 0.339 | 14.507 | -4.325 |
T.N.T.MeN.G.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 73 | 39 | 869 | 256 | -126.60577 | 55.575 | 298.15 | 0.526 | 9.48 | -2.826 |
G.V.G.L.A.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 73 | 35 | 2,300 | 465 | -112.71662 | 22.19 | 298.15 | 0.68 | 12.772 | -3.808 |
L.T.N.W.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 114 | 59 | 3,650 | 566 | -177.14923 | 38.803 | 298.15 | 0.421 | 14.186 | -4.23 |
A.A.W.Mes.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 46 | 1,567 | 171 | -140.66935 | 62.095 | 298.15 | 0.284 | 10.818 | -3.225 |
Q.MeY.Y.T.Y.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 118 | 65 | 2,203 | 1,166 | -195.08136 | 12.344 | 298.15 | 0.703 | 12.137 | -3.619 |
F.C.F.W.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 112 | 61 | 2,713 | 1,507 | -176.93888 | 7.574 | 298.15 | 0.465 | 12.627 | -3.765 |
F.G.MeS.A.T.W | C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 89 | 48 | 505 | 110 | -144.80312 | 46.805 | 298.15 | 0.302 | 9.895 | -2.95 |
W.n.Mes.MeQ.Mel.Mel | 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)[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 6 | 116 | 57 | 7,985 | 2,250 | -176.83371 | 25.508 | 298.15 | 0.737 | 14.467 | -4.313 |
MeG.L.G.C.W.Y | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 92 | 49 | 1,167 | 543 | -147.1589 | 32.284 | 298.15 | 0.477 | 10.941 | -3.262 |
V.T.T.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 91 | 45 | 2,312 | 1,038 | -142.08104 | 15.578 | 298.15 | 0.489 | 12.912 | -3.85 |
N.s.G.I.V.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 77 | 38 | 1,412 | 509 | -122.37424 | 35.302 | 298.15 | 0.374 | 11.641 | -3.471 |
T.n.W.N.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 93 | 52 | 483 | 230 | -156.90209 | 39.69 | 298.15 | 0.737 | 7.865 | -2.345 |
Mes.I.P.T.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 99 | 45 | 5,828 | 2,053 | -144.26645 | 29.674 | 298.15 | 0.38 | 13.28 | -3.959 |
F.A.A.C.A.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 72 | 38 | 2,552 | 1,075 | -117.36413 | 20.35 | 298.15 | 0.881 | 12.427 | -3.705 |
V.w.n.Mey.N.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 59 | 1,333 | 512 | -179.24286 | 45.348 | 298.15 | 0.446 | 9.748 | -2.906 |
S.a.P.Q.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 95 | 48 | 1,875 | 764 | -149.83972 | 34.983 | 298.15 | 0.322 | 10.541 | -3.143 |
Y.G.f.C.y.N | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 53 | 1,253 | 852 | -158.54751 | 12.618 | 298.15 | 0.998 | 10.21 | -3.044 |
Q.T.Y.C.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 106 | 56 | 2,845 | 1,170 | -170.39671 | 35.814 | 298.15 | 0.746 | 11.706 | -3.49 |
F.t.C.t.MeN.G | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 83 | 44 | 1,266 | 412 | -138.2501 | 45.321 | 298.15 | 0.387 | 10.245 | -3.055 |
W.Meq.Met.MeS.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 118 | 61 | 4,164 | 2,032 | -184.36757 | 24.036 | 298.15 | 0.385 | 13.474 | -4.017 |
S.Q.W.V.S.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 90 | 48 | 1,020 | 540 | -149.96708 | 19.206 | 298.15 | 0.746 | 10.142 | -3.024 |
T.Y.F.L.N.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 52 | 3,175 | 1,860 | -159.4809 | 8.474 | 298.15 | 0.742 | 12.63 | -3.766 |
Mef.S.W.A.F.Mes | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 55 | 2,937 | 1,476 | -162.85042 | 40.778 | 298.15 | 0.737 | 11.13 | -3.319 |
Y.L.C.A.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 89 | 46 | 2,239 | 1,039 | -143.77598 | 6.101 | 298.15 | 0.955 | 12.878 | -3.84 |
F.V.C.S.C.y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 90 | 48 | 984 | 558 | -146.73034 | 20.944 | 298.15 | 0.674 | 10.126 | -3.019 |
A.a.G.S.a.G | C[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](C)NC1=O | 6 | 55 | 29 | 545 | 162 | -93.71146 | 21.412 | 298.15 | 0.28 | 9.93 | -2.961 |
F.W.C.Q.Mel.MeL | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 116 | 58 | 6,691 | 2,391 | -174.91294 | 22.503 | 298.15 | 0.652 | 14.21 | -4.237 |
W.F.F.P.Mec.G | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]1CS | 6 | 99 | 54 | 2,776 | 1,700 | -156.96149 | 4.737 | 298.15 | 0.891 | 12.908 | -3.849 |
S.I.N.F.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 46 | 2,551 | 1,416 | -143.67367 | 29.522 | 298.15 | 0.461 | 11.736 | -3.499 |
MeA.W.W.a.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 104 | 54 | 3,906 | 2,053 | -161.14979 | 44.476 | 298.15 | 0.388 | 12.278 | -3.661 |
w.MeN.L.w.l.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 120 | 62 | 3,110 | 1,053 | -185.90978 | 53.78 | 298.15 | 0.227 | 12.81 | -3.819 |
I.V.l.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)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 90 | 43 | 1,486 | 664 | -139.10894 | 49.693 | 298.15 | 0.462 | 11.046 | -3.293 |
T.A.T.c.n.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 80 | 42 | 339 | 59 | -136.20169 | 42.017 | 298.15 | 0.213 | 8.387 | -2.501 |
G.A.L.Y.F.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 84 | 44 | 2,013 | 823 | -133.00277 | 19.739 | 298.15 | 0.748 | 12.541 | -3.739 |
MeW.P.MeW.I.MeW.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 128 | 67 | 7,183 | 2,426 | -193.51331 | 13.634 | 298.15 | 0.443 | 13.165 | -3.925 |
A.n.Mey.Mei.Y.MeY | CC[C@@H](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](C)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 115 | 60 | 6,396 | 2,365 | -181.5346 | 23.301 | 298.15 | 0.595 | 14.423 | -4.3 |
F.P.MeY.c.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N1C | 6 | 108 | 56 | 3,050 | 957 | -165.96354 | 32.338 | 298.15 | 0.496 | 12.214 | -3.642 |
W.MeL.t.w.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 120 | 60 | 5,524 | 2,291 | -179.13332 | 71.785 | 298.15 | 0.189 | 14.646 | -4.367 |
N.Q.Mey.f.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 108 | 56 | 2,493 | 1,055 | -172.23536 | 52.261 | 298.15 | 0.442 | 11.788 | -3.515 |
L.N.S.L.G.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 6 | 90 | 44 | 1,007 | 188 | -141.54152 | 84.272 | 298.15 | 0.156 | 11.444 | -3.412 |
y.Meq.MeA.S.t.y | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 53 | 2,064 | 736 | -164.37526 | 36.237 | 298.15 | 0.631 | 12.423 | -3.704 |
w.N.y.G.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 102 | 55 | 1,506 | 528 | -166.40886 | 30.468 | 298.15 | 0.684 | 10.391 | -3.098 |
N.S.V.I.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 88 | 44 | 2,306 | 698 | -142.43865 | 29.729 | 298.15 | 0.365 | 12.327 | -3.675 |
MeC.T.V.f.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 94 | 46 | 2,337 | 547 | -144.42489 | 73.755 | 298.15 | 0.268 | 12.43 | -3.706 |
W.F.I.F.Q.V | CC[C@H](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](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 116 | 60 | 2,649 | 325 | -177.06029 | 20.382 | 298.15 | 0.525 | 14.602 | -4.353 |
L.N.T.Y.MeL.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 104 | 51 | 3,424 | 1,517 | -159.33318 | 59.922 | 298.15 | 0.279 | 13.473 | -4.017 |
I.P.p.F.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](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 97 | 47 | 2,491 | 594 | -144.59362 | 44.291 | 298.15 | 0.571 | 12.434 | -3.707 |
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