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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
S.P.F.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 79 | 43 | 682 | 368 | -126.88867 | 26.675 | 298.15 | 0.665 | 8.411 | -2.508 |
A.MeN.Y.Meq.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 5 | 87 | 44 | 4,904 | 1,764 | -137.26793 | 50.576 | 298.15 | 0.53 | 12.404 | -3.698 |
A.I.P.S.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 65 | 32 | 860 | 232 | -102.92921 | 28.286 | 298.15 | 0.557 | 9.753 | -2.908 |
Mef.S.I.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 1,339 | 194 | -116.9234 | 23.507 | 298.15 | 0.437 | 12.366 | -3.687 |
s.S.V.V.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 40 | 3,145 | 1,661 | -123.40689 | 28.4 | 298.15 | 1.07 | 12.477 | -3.72 |
MeT.Mef.N.f.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 96 | 48 | 4,364 | 1,183 | -145.64861 | 43.583 | 298.15 | 0.351 | 13.336 | -3.976 |
f.Y.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 86 | 43 | 6,251 | 3,237 | -129.66419 | 6.815 | 298.15 | 0.777 | 13.881 | -4.139 |
L.MeC.q.W.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 94 | 49 | 1,623 | 485 | -146.25033 | 40.5 | 298.15 | 0.626 | 10.955 | -3.266 |
MeN.P.S.f.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 78 | 40 | 1,040 | 232 | -123.42313 | 55.256 | 298.15 | 0.524 | 10.208 | -3.044 |
F.L.L.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 49 | 6,221 | 3,131 | -145.99981 | 73.468 | 298.15 | 0.164 | 13.774 | -4.107 |
Q.N.S.A.F | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 39 | 124 | 52 | -121.42876 | 46.651 | 298.15 | 0.261 | 5.947 | -1.773 |
Mew.Y.C.q.Mes | CN1C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 90 | 49 | 3,644 | 1,959 | -148.05229 | 8.339 | 298.15 | 0.853 | 13.729 | -4.093 |
V.T.w.Mel.w | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 100 | 51 | 5,653 | 2,133 | -151.47865 | 26.835 | 298.15 | 0.646 | 12.289 | -3.664 |
T.Q.N.f.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 42 | 742 | 311 | -131.01087 | 43.776 | 298.15 | 0.717 | 8.806 | -2.626 |
S.Met.P.C.G | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 5 | 60 | 31 | 2,331 | 1,236 | -99.84189 | 10.959 | 298.15 | 0.732 | 11.213 | -3.343 |
L.W.A.A.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 70 | 36 | 1,932 | 787 | -108.94362 | 29.067 | 298.15 | 0.581 | 11.96 | -3.566 |
G.Q.N.Y.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 37 | 183 | 156 | -115.10355 | 42.718 | 298.15 | 0.788 | 5.709 | -1.702 |
MeL.I.S.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 43 | 3,415 | 1,430 | -133.9284 | 55.121 | 298.15 | 0.328 | 12.479 | -3.721 |
C.i.G.Q.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 65 | 33 | 1,055 | 473 | -106.45224 | 14.071 | 298.15 | 0.68 | 10.54 | -3.143 |
MeL.V.T.A.q | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 79 | 37 | 2,517 | 117 | -119.0504 | 63.126 | 298.15 | 0.421 | 13.493 | -4.023 |
l.L.W.A.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 47 | 5,384 | 3,222 | -140.57983 | 12.625 | 298.15 | 0.783 | 13.42 | -4.001 |
T.Q.S.F.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 40 | 401 | 184 | -124.32226 | 36.846 | 298.15 | 0.758 | 8.082 | -2.41 |
Q.L.Q.N.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 45 | 604 | 169 | -139.69743 | 40.096 | 298.15 | 0.516 | 9.284 | -2.768 |
T.V.MeY.N.Q | CC(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](Cc2ccc(O)cc2)N(C)C1=O | 5 | 85 | 44 | 985 | 318 | -138.17631 | 63.336 | 298.15 | 0.321 | 11.021 | -3.286 |
MeY.T.q.n.q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 446 | 132 | -144.67925 | 21.696 | 298.15 | 0.476 | 9.569 | -2.853 |
V.MeI.S.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 39 | 2,824 | 800 | -125.37302 | 61.483 | 298.15 | 0.318 | 12.932 | -3.856 |
L.A.W.V.L | 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)NC(=O)[C@H](C)NC1=O | 5 | 88 | 42 | 5,793 | 2,886 | -127.94556 | 38.759 | 298.15 | 0.363 | 13.793 | -4.112 |
V.C.V.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 67 | 33 | 1,438 | 531 | -105.55685 | 23.175 | 298.15 | 0.514 | 11.089 | -3.306 |
C.F.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 36 | 4,200 | 2,554 | -110.85853 | 13.069 | 298.15 | 1.099 | 13.572 | -4.046 |
Q.C.p.G.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N1C | 5 | 71 | 35 | 2,053 | 840 | -110.88304 | 18.586 | 298.15 | 0.76 | 10.65 | -3.175 |
Y.T.MeW.Y.MeW | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 110 | 61 | 4,508 | 2,285 | -176.74233 | 20.551 | 298.15 | 1.014 | 13.363 | -3.984 |
G.p.S.p.P | O=C1N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]12 | 5 | 60 | 31 | 140 | 138 | -96.85422 | 17.068 | 298.15 | 0.929 | 6.626 | -1.976 |
L.W.A.W.I | CC[C@H](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](CC(C)C)NC1=O | 5 | 96 | 49 | 6,652 | 3,584 | -144.24152 | 17.635 | 298.15 | 0.795 | 13.163 | -3.925 |
G.P.A.W.Mev | CC(C)[C@@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 74 | 38 | 1,636 | 615 | -114.2666 | 11.072 | 298.15 | 0.32 | 12.259 | -3.655 |
C.W.Mew.P.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 83 | 46 | 2,057 | 1,564 | -133.81087 | 5.139 | 298.15 | 1.136 | 11.885 | -3.543 |
S.F.G.Q.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 72 | 39 | 323 | 276 | -121.42451 | 16.349 | 298.15 | 0.64 | 7.118 | -2.122 |
MeA.V.T.W.Men | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 43 | 3,731 | 1,347 | -132.17069 | 14.016 | 298.15 | 0.72 | 12.86 | -3.834 |
T.N.V.P.L | CC(C)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 | 1,126 | 164 | -118.03827 | 78.05 | 298.15 | 0.224 | 10.954 | -3.266 |
V.V.A.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 3,906 | 1,008 | -124.28176 | 17.894 | 298.15 | 0.459 | 13.57 | -4.046 |
N.V.s.C.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 5 | 59 | 31 | 813 | 444 | -100.11864 | 22.172 | 298.15 | 0.719 | 9.268 | -2.763 |
G.c.V.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 70 | 34 | 1,297 | 599 | -108.72223 | 38.96 | 298.15 | 0.489 | 10.838 | -3.231 |
C.L.A.Y.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 85 | 45 | 3,268 | 2,000 | -134.32298 | 17.524 | 298.15 | 1.143 | 12.659 | -3.774 |
A.Q.S.s.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 59 | 31 | 539 | 215 | -100.94022 | 40.98 | 298.15 | 0.59 | 8.117 | -2.42 |
MeW.F.F.MeY.c | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 102 | 56 | 4,709 | 2,206 | -160.93309 | 53.076 | 298.15 | 0.75 | 12.169 | -3.628 |
S.Q.A.P.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 33 | 522 | 300 | -105.44121 | 37.602 | 298.15 | 0.839 | 6.937 | -2.068 |
G.L.F.P.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 71 | 36 | 1,075 | 412 | -110.58606 | 16.202 | 298.15 | 0.524 | 10.867 | -3.24 |
I.F.Q.A.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 83 | 42 | 4,266 | 1,264 | -130.02697 | 32.894 | 298.15 | 0.701 | 12.719 | -3.792 |
S.P.P.C.P | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]12 | 5 | 64 | 33 | 123 | 121 | -103.26401 | 25.103 | 298.15 | 0.758 | 5.286 | -1.576 |
Mef.I.L.t.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 42 | 10,623 | 3,782 | -129.59288 | 6.438 | 298.15 | 0.677 | 15.597 | -4.65 |
MeA.N.G.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)CNC1=O | 5 | 55 | 29 | 359 | 85 | -93.71005 | 91.132 | 298.15 | 0.182 | 7.022 | -2.094 |
Men.V.N.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 80 | 39 | 3,327 | 1,182 | -123.6333 | 22.554 | 298.15 | 0.445 | 13.249 | -3.95 |
Q.P.N.V.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 690 | 231 | -114.13297 | 26.761 | 298.15 | 0.465 | 10.725 | -3.198 |
L.S.N.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 42 | 719 | 231 | -130.92831 | 48.251 | 298.15 | 0.535 | 8.979 | -2.677 |
MeV.Q.MeV.S.Met | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 39 | 5,150 | 998 | -126.26894 | 48.859 | 298.15 | 0.283 | 13.46 | -4.013 |
A.Men.Y.MeI.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 89 | 43 | 5,980 | 1,678 | -133.94213 | 42.595 | 298.15 | 0.574 | 13.006 | -3.878 |
C.Mey.V.Q.Q | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 44 | 2,130 | 1,066 | -137.35287 | 35.991 | 298.15 | 0.396 | 10.68 | -3.184 |
I.I.C.n.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 77 | 37 | 3,344 | 1,534 | -119.1224 | 19.561 | 298.15 | 0.893 | 13.15 | -3.921 |
t.s.W.A.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 46 | 1,191 | 788 | -136.54162 | 27.797 | 298.15 | 0.731 | 9.356 | -2.79 |
F.T.P.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 1,398 | 597 | -136.39039 | 28.035 | 298.15 | 0.468 | 11.515 | -3.433 |
Y.N.F.P.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 49 | 1,327 | 754 | -143.70673 | 12.29 | 298.15 | 0.82 | 10.775 | -3.213 |
MeQ.f.f.MeV.q | CC(C)[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 96 | 49 | 2,114 | 718 | -148.08648 | 35.425 | 298.15 | 0.3 | 11.556 | -3.446 |
MeW.A.I.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 50 | 7,712 | 2,886 | -147.4082 | 18.727 | 298.15 | 0.845 | 14.732 | -4.392 |
Q.I.T.Q.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 858 | 246 | -135.21631 | 33.43 | 298.15 | 0.319 | 9.792 | -2.919 |
T.Y.Y.V.p | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 5 | 86 | 45 | 3,493 | 1,752 | -136.80587 | 14.42 | 298.15 | 0.764 | 12.977 | -3.869 |
Meq.G.T.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 41 | 1,119 | 416 | -128.50945 | 43.664 | 298.15 | 0.208 | 9.717 | -2.897 |
MeC.I.Q.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 37 | 1,806 | 504 | -118.10694 | 33.725 | 298.15 | 0.597 | 10.39 | -3.098 |
t.T.Q.q.f | C[C@H](O)[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]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 1,468 | 632 | -135.00206 | 23.118 | 298.15 | 0.676 | 9.939 | -2.963 |
N.S.L.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 68 | 35 | 1,433 | 745 | -112.86862 | 12.979 | 298.15 | 0.731 | 10.87 | -3.241 |
T.W.P.Y.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 48 | 999 | 722 | -143.79889 | 8.125 | 298.15 | 0.761 | 10.294 | -3.069 |
P.G.MeC.W.s | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 5 | 70 | 38 | 2,227 | 1,645 | -115.24317 | 7.285 | 298.15 | 0.858 | 11.569 | -3.449 |
S.S.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 59 | 30 | 544 | 224 | -98.50676 | 67.978 | 298.15 | 0.321 | 8.069 | -2.406 |
Met.T.T.F.G | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 72 | 37 | 1,690 | 507 | -116.56689 | 54.01 | 298.15 | 0.361 | 11.059 | -3.297 |
S.A.C.A.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 36 | 1,617 | 1,065 | -109.91985 | 17.562 | 298.15 | 0.82 | 10.567 | -3.15 |
Q.L.F.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 92 | 45 | 4,752 | 2,455 | -139.52721 | 29.452 | 298.15 | 0.427 | 13.494 | -4.023 |
C.L.MeY.A.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 74 | 37 | 3,740 | 1,393 | -114.85831 | 16.368 | 298.15 | 0.658 | 13.991 | -4.171 |
P.Y.f.N.Y | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 50 | 2,263 | 1,250 | -147.78895 | 20.865 | 298.15 | 0.755 | 9.77 | -2.913 |
W.S.W.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 3,422 | 2,248 | -145.2204 | 7.034 | 298.15 | 0.935 | 13.342 | -3.978 |
C.P.W.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 84 | 42 | 2,464 | 1,171 | -127.01259 | 23.917 | 298.15 | 0.453 | 11.961 | -3.566 |
Q.N.Q.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 36 | 173 | 61 | -115.30683 | 54.337 | 298.15 | 0.116 | 5.966 | -1.779 |
C.A.C.V.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 31 | 1,958 | 500 | -98.12684 | 7.204 | 298.15 | 0.454 | 11.982 | -3.572 |
MeF.V.C.N.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 45 | 3,040 | 758 | -135.33151 | 18.182 | 298.15 | 0.475 | 12.898 | -3.846 |
Q.G.P.G.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 56 | 30 | 633 | 633 | -95.86018 | 22.474 | 298.15 | 1.372 | 7.565 | -2.255 |
T.S.N.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 68 | 34 | 695 | 136 | -110.44638 | 54.102 | 298.15 | 0.337 | 10.477 | -3.124 |
L.y.Y.y.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 51 | 4,104 | 2,512 | -153.6148 | 18.492 | 298.15 | 0.926 | 13.141 | -3.918 |
T.W.MeA.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 94 | 48 | 3,984 | 1,459 | -144.643 | 52.116 | 298.15 | 0.321 | 12.22 | -3.643 |
G.MeI.I.Q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 36 | 2,960 | 1,076 | -115.0506 | 20.447 | 298.15 | 0.465 | 11.772 | -3.51 |
MeW.MeC.S.Mes.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CO | 5 | 77 | 41 | 3,204 | 1,510 | -126.72603 | 7.213 | 298.15 | 0.621 | 13.151 | -3.921 |
P.T.T.V.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]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 35 | 1,020 | 143 | -112.44384 | 47.546 | 298.15 | 0.3 | 11.081 | -3.304 |
Mev.MeV.n.W.P | CC(C)[C@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 90 | 45 | 2,251 | 329 | -136.60242 | 62.538 | 298.15 | 0.305 | 12.486 | -3.723 |
Q.A.Q.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 44 | 1,534 | 444 | -134.60453 | 37.828 | 298.15 | 0.749 | 10.986 | -3.276 |
Mel.A.W.P.T | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 84 | 42 | 4,467 | 1,203 | -127.84039 | 34.071 | 298.15 | 0.612 | 13.145 | -3.919 |
Men.L.A.MeL.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 85 | 40 | 4,912 | 1,592 | -127.80596 | 48.724 | 298.15 | 0.516 | 12.833 | -3.826 |
n.MeS.I.Mei.t | CC[C@@H](C)[C@@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 83 | 39 | 2,240 | 536 | -126.26903 | 40.054 | 298.15 | 0.273 | 12.354 | -3.683 |
Q.N.P.Meq.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 84 | 42 | 1,227 | 475 | -133.29216 | 34.988 | 298.15 | 0.362 | 9.846 | -2.936 |
N.N.Q.T.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 76 | 40 | 171 | 20 | -129.77475 | 76.811 | 298.15 | 0.16 | 7.609 | -2.269 |
S.MeS.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](CO)N(C)C(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 1,144 | 276 | -119.74165 | 43.113 | 298.15 | 0.433 | 11.768 | -3.509 |
T.P.f.Met.T | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 79 | 40 | 2,393 | 854 | -125.05608 | 33.258 | 298.15 | 0.559 | 12.088 | -3.604 |
W.C.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 72 | 40 | 1,681 | 1,163 | -117.57628 | 18.289 | 298.15 | 1.106 | 10.638 | -3.172 |
MeV.L.F.A.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 81 | 38 | 3,225 | 104 | -117.03784 | 29.855 | 298.15 | 0.267 | 15.388 | -4.588 |
P.Y.S.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 41 | 2,099 | 913 | -127.49708 | 19.666 | 298.15 | 0.969 | 11.241 | -3.351 |
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