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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeF.N.W.MeW.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 118 | 63 | 5,656 | 2,491 | -184.87646 | 17.926 | 298.15 | 0.579 | 13.572 | -4.047 |
G.S.y.W.q.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 97 | 54 | 521 | 381 | -164.14535 | 21.058 | 298.15 | 1.213 | 8.537 | -2.545 |
I.G.G.Y.t.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](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 6 | 92 | 49 | 1,126 | 426 | -147.97905 | 50.073 | 298.15 | 0.474 | 10.234 | -3.051 |
n.Q.W.L.t.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 95 | 50 | 1,558 | 486 | -154.67769 | 22.622 | 298.15 | 0.622 | 11.582 | -3.453 |
S.T.P.S.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 85 | 41 | 2,366 | 1,092 | -132.49974 | 46.547 | 298.15 | 0.469 | 11.739 | -3.5 |
C.MeW.P.n.Y.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 111 | 62 | 1,899 | 1,211 | -181.61235 | 20.208 | 298.15 | 0.928 | 9.848 | -2.936 |
F.L.F.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)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 54 | 2,477 | 1,393 | -161.535 | 11.51 | 298.15 | 0.842 | 12.491 | -3.724 |
A.Mew.V.S.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 103 | 52 | 3,263 | 834 | -156.5678 | 27.418 | 298.15 | 0.405 | 12.83 | -3.825 |
A.Mec.s.s.N.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 77 | 40 | 1,080 | 219 | -130.5872 | 49.217 | 298.15 | 0.509 | 10.441 | -3.113 |
A.V.Q.T.S.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 79 | 40 | 995 | 447 | -129.69073 | 61.249 | 298.15 | 0.437 | 9.607 | -2.864 |
P.F.C.G.Q.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 91 | 46 | 1,705 | 414 | -141.76576 | 45.534 | 298.15 | 0.456 | 10.151 | -3.027 |
S.i.Mey.L.L.N | CC[C@@H](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](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 106 | 51 | 5,885 | 2,876 | -160.34206 | 64.883 | 298.15 | 0.217 | 13.142 | -3.918 |
t.L.P.Mel.I.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 53 | 9,683 | 4,520 | -162.84185 | 24.391 | 298.15 | 0.878 | 13.211 | -3.939 |
C.MeF.Q.Q.A.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 53 | 1,958 | 759 | -161.91338 | 16.058 | 298.15 | 0.989 | 12.041 | -3.59 |
A.G.C.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 65 | 33 | 744 | 258 | -106.45497 | 38.189 | 298.15 | 0.366 | 9.532 | -2.842 |
a.V.MeG.C.a.F | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 6 | 77 | 39 | 2,874 | 741 | -120.45304 | 20.695 | 298.15 | 0.47 | 12.624 | -3.764 |
q.L.T.MeL.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 105 | 49 | 6,488 | 935 | -157.3786 | 70.185 | 298.15 | 0.361 | 14.442 | -4.306 |
W.F.n.Mei.F.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 6 | 110 | 58 | 3,210 | 908 | -170.72308 | 23.47 | 298.15 | 0.537 | 13.801 | -4.115 |
Mel.w.Q.T.Met.W | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 118 | 61 | 5,615 | 1,410 | -184.38161 | 2.334 | 298.15 | 0.584 | 15.372 | -4.583 |
Q.N.MeQ.G.I.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 93 | 46 | 1,555 | 155 | -147.14258 | 80.899 | 298.15 | 0.179 | 11.652 | -3.474 |
L.p.N.w.a.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 6 | 95 | 49 | 3,923 | 1,841 | -149.51603 | 27.137 | 298.15 | 0.649 | 12.535 | -3.737 |
Y.G.Q.c.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 77 | 42 | 926 | 477 | -131.92425 | 13.096 | 298.15 | 0.856 | 9.662 | -2.881 |
P.C.l.n.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 93 | 44 | 3,898 | 1,801 | -139.55561 | 31.026 | 298.15 | 0.401 | 12.515 | -3.731 |
W.P.Y.P.G.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN1 | 6 | 87 | 48 | 277 | 180 | -141.89845 | 25.027 | 298.15 | 0.709 | 6.505 | -1.939 |
Mes.G.A.A.a.P | C[C@@H]1NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 6 | 65 | 33 | 984 | 220 | -105.36964 | 36.098 | 298.15 | 0.203 | 10.346 | -3.085 |
L.Y.I.Y.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 52 | 2,726 | 1,537 | -161.03971 | 42.217 | 298.15 | 0.505 | 12.181 | -3.632 |
MeL.Y.S.MeW.A.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 115 | 61 | 3,462 | 1,418 | -180.11133 | 36.112 | 298.15 | 0.381 | 12.618 | -3.762 |
Q.I.F.G.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 47 | 2,862 | 1,406 | -144.85742 | 26.582 | 298.15 | 0.339 | 12.543 | -3.74 |
P.V.T.Q.C.T | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 43 | 2,058 | 858 | -138.18481 | 16.841 | 298.15 | 0.474 | 10.754 | -3.206 |
V.V.V.Y.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O | 6 | 98 | 46 | 4,878 | 1,164 | -143.45329 | 21.683 | 298.15 | 0.462 | 14.344 | -4.277 |
Mei.A.G.Men.MeW.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 102 | 50 | 5,445 | 1,408 | -153.60398 | 47.556 | 298.15 | 0.331 | 14.035 | -4.185 |
F.W.I.V.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 106 | 53 | 3,544 | 794 | -159.73581 | 33.923 | 298.15 | 0.886 | 12.229 | -3.646 |
I.T.I.Y.Mei.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 117 | 53 | 8,463 | 1,639 | -166.50916 | 39.283 | 298.15 | 0.486 | 14.386 | -4.289 |
Y.Y.f.L.l.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 117 | 60 | 3,459 | 1,195 | -180.64452 | 34.722 | 298.15 | 0.509 | 13.819 | -4.12 |
Q.V.P.F.F.N | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 53 | 1,754 | 550 | -159.91024 | 31.972 | 298.15 | 0.531 | 10.799 | -3.22 |
Q.MeV.T.I.T.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 97 | 46 | 4,239 | 1,240 | -149.51411 | 36.031 | 298.15 | 0.582 | 12.601 | -3.757 |
T.P.L.W.A.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 92 | 47 | 2,126 | 1,107 | -144.73625 | 46.701 | 298.15 | 0.449 | 11.365 | -3.388 |
V.S.Q.S.Q.W | 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](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 51 | 957 | 424 | -158.73714 | 17.068 | 298.15 | 0.754 | 10.402 | -3.101 |
S.L.W.L.c.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 51 | 6,388 | 2,733 | -157.59233 | 36.606 | 298.15 | 0.608 | 13.903 | -4.145 |
c.MeT.S.V.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 85 | 41 | 1,677 | 480 | -133.59465 | 46.931 | 298.15 | 0.298 | 10.62 | -3.166 |
L.G.I.Q.C.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 84 | 41 | 1,290 | 518 | -131.95687 | 63.605 | 298.15 | 0.353 | 10.492 | -3.128 |
y.S.Y.I.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 52 | 1,559 | 917 | -161.20612 | 20.761 | 298.15 | 0.646 | 10.666 | -3.18 |
S.N.A.Mel.MeF.MeF | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 6 | 103 | 52 | 5,980 | 1,188 | -158.4825 | 34.392 | 298.15 | 0.469 | 14.913 | -4.446 |
MeI.V.I.MeC.MeY.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)N(C)C1=O | 6 | 119 | 57 | 10,772 | 1,319 | -175.14856 | 7.613 | 298.15 | 0.538 | 15.177 | -4.525 |
G.Y.W.Y.T.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 114 | 64 | 1,457 | 860 | -186.41207 | 28.052 | 298.15 | 0.745 | 10.398 | -3.1 |
G.t.MeV.i.t.t | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 87 | 41 | 1,632 | 503 | -133.5132 | 41.448 | 298.15 | 0.259 | 11.556 | -3.445 |
W.Mes.w.Mes.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 115 | 61 | 5,345 | 2,562 | -180.09399 | 19.231 | 298.15 | 0.779 | 12.991 | -3.873 |
P.Mew.Y.N.MeN.F | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 113 | 62 | 3,128 | 1,659 | -183.45046 | 36.856 | 298.15 | 0.936 | 11.254 | -3.355 |
P.I.V.Y.W.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 53 | 1,819 | 711 | -158.74548 | 49.757 | 298.15 | 0.292 | 12.315 | -3.672 |
W.MeT.f.V.S.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 108 | 57 | 2,858 | 1,217 | -169.19454 | 27.277 | 298.15 | 0.816 | 13.001 | -3.876 |
N.G.Y.S.Y.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 85 | 48 | 836 | 578 | -148.53872 | 14.47 | 298.15 | 0.826 | 9.786 | -2.918 |
p.A.MeI.S.p.T | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1C | 6 | 85 | 41 | 3,854 | 1,481 | -130.59028 | 42.984 | 298.15 | 0.774 | 12.157 | -3.625 |
V.Mev.C.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 95 | 43 | 3,436 | 808 | -136.22567 | 53.911 | 298.15 | 0.428 | 13.154 | -3.922 |
I.W.Mey.A.p.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 111 | 58 | 4,944 | 2,293 | -170.46359 | 40.303 | 298.15 | 0.67 | 12.211 | -3.641 |
A.T.I.P.P.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 85 | 42 | 1,056 | 429 | -133.03382 | 53.198 | 298.15 | 0.46 | 9.8 | -2.922 |
A.G.Q.N.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 79 | 43 | 553 | 218 | -134.26195 | 12.144 | 298.15 | 0.567 | 9.648 | -2.876 |
Mei.V.i.T.S.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 42 | 3,279 | 1,375 | -135.77925 | 24.4 | 298.15 | 0.518 | 12.597 | -3.756 |
T.A.S.Mef.L.s | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC1=O | 6 | 88 | 44 | 1,087 | 306 | -138.90313 | 42.27 | 298.15 | 0.255 | 11.243 | -3.352 |
A.MeV.MeC.MeV.s.MeG | CC(C)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N1C | 6 | 83 | 39 | 3,050 | 256 | -125.44541 | 89.723 | 298.15 | 0.157 | 13.037 | -3.887 |
C.L.Q.A.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 85 | 43 | 683 | 203 | -138.46042 | 24.15 | 298.15 | 0.339 | 10.504 | -3.132 |
S.Mey.MeA.Y.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 58 | 4,278 | 1,650 | -173.27679 | 20.275 | 298.15 | 0.573 | 12.895 | -3.845 |
F.S.Y.C.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 50 | 1,636 | 1,196 | -152.13688 | 8.594 | 298.15 | 1.15 | 11.482 | -3.423 |
F.S.P.P.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 53 | 2,528 | 1,761 | -157.71877 | 13.848 | 298.15 | 1.046 | 11.794 | -3.517 |
T.S.P.N.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 88 | 47 | 776 | 460 | -148.4673 | 35.529 | 298.15 | 0.658 | 8.624 | -2.571 |
G.P.W.G.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 6 | 78 | 41 | 943 | 552 | -123.93321 | 16.498 | 298.15 | 0.789 | 10.588 | -3.157 |
W.I.C.MeA.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 6 | 108 | 57 | 3,728 | 2,416 | -169.98797 | 43.264 | 298.15 | 0.533 | 12.177 | -3.631 |
MeS.Y.T.W.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 6 | 100 | 53 | 1,883 | 1,021 | -161.62533 | 41.911 | 298.15 | 0.382 | 11.103 | -3.31 |
p.Y.F.T.a.Y | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 54 | 1,885 | 826 | -161.37038 | 13.105 | 298.15 | 0.77 | 12.567 | -3.747 |
I.F.F.I.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O | 6 | 101 | 49 | 4,704 | 1,230 | -147.92592 | 49.267 | 298.15 | 0.52 | 13.948 | -4.159 |
C.V.F.S.W.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 106 | 58 | 1,771 | 960 | -169.77788 | 25.804 | 298.15 | 0.638 | 9.74 | -2.904 |
S.A.F.w.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 98 | 52 | 2,191 | 1,005 | -156.7317 | 33.752 | 298.15 | 0.596 | 11.374 | -3.391 |
A.T.T.W.MeF.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 109 | 59 | 2,107 | 753 | -173.77219 | 48.598 | 298.15 | 0.471 | 11.443 | -3.412 |
A.P.V.a.W.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC1=O | 6 | 88 | 45 | 847 | 279 | -135.60302 | 60.584 | 298.15 | 0.281 | 10.161 | -3.03 |
MeW.F.W.F.S.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 122 | 68 | 2,204 | 837 | -193.14346 | 27.655 | 298.15 | 0.66 | 10.392 | -3.098 |
P.MeV.Mel.P.q.Y | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 6 | 107 | 52 | 7,613 | 2,897 | -160.59138 | 26.632 | 298.15 | 0.847 | 14.509 | -4.326 |
L.Mel.Q.I.G.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 98 | 45 | 5,400 | 1,483 | -144.54752 | 79.186 | 298.15 | 0.113 | 14.99 | -4.469 |
W.W.I.Q.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 109 | 58 | 1,417 | 594 | -174.87509 | 27.815 | 298.15 | 0.428 | 10.522 | -3.137 |
p.A.P.MeT.I.c | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 6 | 85 | 41 | 2,983 | 1,038 | -129.77468 | 11.671 | 298.15 | 0.678 | 11.631 | -3.468 |
G.N.N.L.A.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 84 | 44 | 859 | 159 | -136.5322 | 18.329 | 298.15 | 0.45 | 11.423 | -3.406 |
Y.C.W.V.Mev.N | CC(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](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 105 | 55 | 2,628 | 909 | -166.32416 | 30.881 | 298.15 | 0.287 | 11.32 | -3.375 |
I.T.Mev.Mes.MeF.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 112 | 54 | 5,681 | 795 | -165.55407 | 32.496 | 298.15 | 0.339 | 15.422 | -4.598 |
A.P.V.C.T.S | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 76 | 38 | 961 | 375 | -122.18153 | 68.074 | 298.15 | 0.248 | 9.887 | -2.948 |
Mey.N.W.G.p.C | CN1C(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 94 | 52 | 917 | 574 | -155.81127 | 9.209 | 298.15 | 0.619 | 10.373 | -3.093 |
F.A.S.P.MeQ.G | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 82 | 43 | 2,733 | 1,196 | -133.08342 | 14.335 | 298.15 | 0.773 | 11.686 | -3.484 |
I.V.F.G.W.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 100 | 51 | 2,131 | 465 | -153.40433 | 49.605 | 298.15 | 0.362 | 12.78 | -3.81 |
p.F.L.p.Mev.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 97 | 47 | 4,100 | 1,677 | -143.76895 | 17.607 | 298.15 | 0.805 | 13.992 | -4.172 |
P.F.L.W.T.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 56 | 1,914 | 552 | -168.39442 | 34.019 | 298.15 | 0.664 | 12.291 | -3.664 |
F.P.G.F.F.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 100 | 52 | 2,508 | 703 | -152.30464 | 26.71 | 298.15 | 0.596 | 13.21 | -3.939 |
P.A.n.P.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 80 | 41 | 353 | 161 | -126.94429 | 18.876 | 298.15 | 0.543 | 7.315 | -2.181 |
T.T.y.L.l.V | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=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](CC(C)C)NC1=O | 6 | 103 | 49 | 3,773 | 1,185 | -154.75879 | 71.733 | 298.15 | 0.209 | 13.64 | -4.067 |
P.A.S.N.Q.Q | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 83 | 44 | 210 | 119 | -140.698 | 40.687 | 298.15 | 0.763 | 6.528 | -1.946 |
n.n.Mes.i.S.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 6 | 95 | 49 | 2,129 | 599 | -154.15676 | 14.145 | 298.15 | 0.475 | 12.941 | -3.858 |
Q.Mec.Y.G.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 46 | 776 | 351 | -142.6888 | 40.75 | 298.15 | 0.36 | 9.381 | -2.797 |
G.L.V.W.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 99 | 48 | 3,037 | 644 | -148.01613 | 54.197 | 298.15 | 0.276 | 11.982 | -3.572 |
S.MeQ.MeF.N.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 94 | 48 | 1,496 | 188 | -150.09536 | 90.488 | 298.15 | 0.2 | 11.069 | -3.3 |
S.T.T.W.G.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 47 | 865 | 477 | -146.81023 | 21.546 | 298.15 | 0.664 | 9.637 | -2.873 |
c.S.MeS.c.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 6 | 77 | 39 | 2,216 | 1,559 | -125.42686 | 15.08 | 298.15 | 0.759 | 10.875 | -3.242 |
P.G.Q.P.MeV.s | CC(C)[C@H]1C(=O)N[C@H](CO)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 82 | 41 | 1,819 | 515 | -129.85475 | 26.816 | 298.15 | 0.501 | 10.767 | -3.21 |
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