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.T.S.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 42 | 1,116 | 584 | -131.82593 | 40.462 | 298.15 | 0.753 | 9.563 | -2.851 |
A.N.F.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 77 | 39 | 1,090 | 235 | -119.35834 | 50.64 | 298.15 | 0.617 | 10.533 | -3.14 |
Q.A.Q.s.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 34 | 1,043 | 594 | -109.70456 | 26.774 | 298.15 | 0.667 | 9.217 | -2.748 |
V.Y.Y.V.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 47 | 1,625 | 573 | -143.41056 | 39.839 | 298.15 | 0.478 | 12.157 | -3.625 |
W.q.Men.y.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 1,573 | 787 | -156.74185 | 19.008 | 298.15 | 0.441 | 11.777 | -3.511 |
P.W.T.V.I | 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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 87 | 43 | 1,463 | 421 | -131.00768 | 52.811 | 298.15 | 0.295 | 12.028 | -3.586 |
i.P.T.L.n | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 80 | 38 | 2,416 | 881 | -121.20428 | 38.785 | 298.15 | 0.478 | 12.258 | -3.655 |
S.A.Mei.G.MeQ | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1C | 5 | 70 | 34 | 2,264 | 537 | -109.53578 | 5.361 | 298.15 | 0.555 | 12.769 | -3.807 |
S.F.I.A.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 1,232 | 449 | -118.09291 | 33.306 | 298.15 | 0.628 | 11.351 | -3.384 |
N.V.t.S.P | CC(C)[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)NC1=O | 5 | 69 | 35 | 878 | 331 | -112.59819 | 17.092 | 298.15 | 0.394 | 10.331 | -3.08 |
S.F.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 75 | 38 | 1,041 | 339 | -119.72877 | 44.524 | 298.15 | 0.402 | 9.898 | -2.951 |
G.W.L.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 85 | 41 | 4,064 | 2,086 | -124.7766 | 37.944 | 298.15 | 0.492 | 12.658 | -3.774 |
f.W.V.P.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 88 | 46 | 2,820 | 1,279 | -136.39225 | 25.208 | 298.15 | 0.742 | 12.167 | -3.627 |
MeY.Q.S.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 80 | 42 | 1,446 | 674 | -131.56306 | 18.509 | 298.15 | 0.638 | 10.066 | -3.001 |
P.S.T.T.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 72 | 35 | 1,633 | 573 | -113.32607 | 59.818 | 298.15 | 0.501 | 10.422 | -3.107 |
Mel.A.MeL.C.Q | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 82 | 38 | 4,028 | 1,352 | -121.39459 | 29.304 | 298.15 | 0.274 | 13.381 | -3.99 |
P.N.MeS.MeA.y | C[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 76 | 40 | 1,368 | 250 | -124.33116 | 22.257 | 298.15 | 0.581 | 11.752 | -3.504 |
C.C.G.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 2,435 | 1,692 | -108.60005 | 10.956 | 298.15 | 0.932 | 12.452 | -3.712 |
N.S.V.W.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 47 | 1,162 | 654 | -141.63794 | 36.004 | 298.15 | 0.627 | 9.869 | -2.943 |
I.F.Q.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 1,743 | 900 | -117.27647 | 17.92 | 298.15 | 0.706 | 11.024 | -3.287 |
MeC.n.MeA.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C1=O | 5 | 74 | 37 | 1,723 | 271 | -118.38973 | 39.345 | 298.15 | 0.613 | 11.675 | -3.481 |
P.MeN.Q.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 91 | 47 | 3,097 | 1,653 | -143.09924 | 19.244 | 298.15 | 0.723 | 11.925 | -3.555 |
W.I.MeA.T.p | CC[C@H](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](C)N(C)C1=O | 5 | 84 | 42 | 5,430 | 2,225 | -127.83639 | 21.754 | 298.15 | 0.826 | 13.4 | -3.995 |
Y.A.C.S.Mey | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 42 | 1,579 | 631 | -128.39178 | 31.083 | 298.15 | 0.625 | 9.794 | -2.92 |
V.N.MeS.N.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 1,231 | 335 | -112.87008 | 17.524 | 298.15 | 0.659 | 11.049 | -3.294 |
V.W.L.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 100 | 52 | 4,073 | 1,546 | -153.90533 | 39.387 | 298.15 | 0.735 | 13.042 | -3.889 |
w.P.S.w.MeV | CC(C)[C@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 92 | 49 | 1,697 | 873 | -144.13618 | 36.126 | 298.15 | 0.557 | 10.116 | -3.016 |
l.V.I.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 78 | 35 | 3,644 | 1,087 | -110.63984 | 31.268 | 298.15 | 0.405 | 13.574 | -4.047 |
Q.Q.C.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 1,346 | 1,016 | -141.01497 | 25.24 | 298.15 | 0.678 | 9.371 | -2.794 |
F.s.Mev.P.W | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N1C | 5 | 88 | 46 | 3,573 | 1,372 | -136.38807 | 9.03 | 298.15 | 0.992 | 13.723 | -4.092 |
N.L.L.N.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 77 | 38 | 1,545 | 637 | -122.37037 | 38.219 | 298.15 | 0.312 | 11.333 | -3.379 |
T.I.y.y.Y | CC[C@H](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 | 2,553 | 1,230 | -153.6143 | 15.27 | 298.15 | 0.668 | 13.615 | -4.059 |
y.Met.N.MeF.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 92 | 48 | 5,151 | 1,961 | -147.45747 | 17.326 | 298.15 | 0.749 | 13.598 | -4.054 |
F.Mei.N.Men.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 97 | 51 | 2,900 | 1,350 | -152.65845 | 30.735 | 298.15 | 0.418 | 12.319 | -3.673 |
A.a.Y.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 5 | 84 | 44 | 4,171 | 1,750 | -131.07882 | 16.124 | 298.15 | 0.775 | 12.972 | -3.868 |
I.V.P.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 75 | 34 | 3,145 | 510 | -107.46792 | 27.766 | 298.15 | 0.416 | 12.941 | -3.858 |
MeW.n.I.t.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 93 | 46 | 4,732 | 1,734 | -141.68053 | 23.39 | 298.15 | 0.485 | 13.31 | -3.968 |
Y.Q.S.Y.G | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 43 | 603 | 453 | -131.63678 | 14.864 | 298.15 | 0.751 | 9.054 | -2.7 |
l.Y.Q.T.MeC | CC(C)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](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 43 | 1,840 | 402 | -134.9315 | 30.318 | 298.15 | 0.534 | 12.11 | -3.611 |
l.C.S.P.MeW | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 42 | 2,404 | 1,116 | -127.90782 | 6.01 | 298.15 | 0.589 | 13.185 | -3.931 |
S.N.L.T.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 1,195 | 608 | -133.0724 | 29.808 | 298.15 | 0.474 | 10.535 | -3.141 |
A.Mey.V.I.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 96 | 48 | 10,095 | 3,201 | -143.74034 | 26.263 | 298.15 | 0.86 | 15.981 | -4.765 |
MeS.Y.F.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 49 | 2,858 | 1,025 | -145.45301 | 21.915 | 298.15 | 0.547 | 13.362 | -3.984 |
S.I.W.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 40 | 1,578 | 1,034 | -123.48228 | 19.732 | 298.15 | 0.665 | 9.818 | -2.927 |
Q.Q.n.Meq.S | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 5 | 79 | 42 | 1,227 | 809 | -135.36049 | 10.473 | 298.15 | 0.887 | 9.637 | -2.873 |
V.I.S.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 41 | 2,965 | 945 | -128.34133 | 25.016 | 298.15 | 0.444 | 13.728 | -4.093 |
Y.N.F.Mes.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 5 | 83 | 45 | 2,674 | 1,769 | -136.04711 | 3.288 | 298.15 | 0.657 | 12.547 | -3.741 |
L.MeY.MeA.N.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 97 | 50 | 5,965 | 2,048 | -150.23504 | 32.964 | 298.15 | 0.592 | 13.668 | -4.075 |
c.MeN.Y.F.P | CN1C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CC(N)=O | 5 | 83 | 45 | 1,607 | 739 | -135.23445 | 14.137 | 298.15 | 0.774 | 11.416 | -3.404 |
n.Mev.A.S.Q | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 5 | 71 | 36 | 1,568 | 470 | -116.03561 | 56.4 | 298.15 | 0.435 | 9.968 | -2.972 |
p.G.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 5 | 70 | 33 | 1,568 | 343 | -103.29628 | 39.786 | 298.15 | 0.613 | 11.349 | -3.384 |
A.G.I.I.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 76 | 37 | 3,250 | 1,241 | -114.77462 | 13.746 | 298.15 | 0.681 | 13.278 | -3.959 |
Mev.V.Mev.MeL.Meq | CC(C)C[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C | 5 | 96 | 42 | 8,608 | 1,216 | -133.97382 | 84.963 | 298.15 | 0.161 | 15.049 | -4.487 |
T.N.T.l.T | 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@@H](C)O)NC1=O | 5 | 75 | 37 | 1,903 | 766 | -120.84555 | 41.433 | 298.15 | 0.541 | 10.621 | -3.167 |
T.V.f.P.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 1,144 | 311 | -113.7665 | 57.397 | 298.15 | 0.368 | 10.799 | -3.22 |
C.MeQ.P.Mec.MeQ | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1CS | 5 | 79 | 40 | 2,536 | 1,234 | -126.94829 | 32.495 | 298.15 | 0.881 | 10.925 | -3.257 |
N.C.G.Mel.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 74 | 38 | 1,740 | 971 | -117.27471 | 39.505 | 298.15 | 0.636 | 10.286 | -3.067 |
Y.I.F.F.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 102 | 51 | 5,008 | 2,395 | -150.8872 | 36.466 | 298.15 | 0.588 | 13.853 | -4.13 |
G.T.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)O)NC(=O)CNC1=O | 5 | 68 | 34 | 1,378 | 670 | -110.43608 | 18.859 | 298.15 | 0.554 | 10.55 | -3.145 |
S.S.S.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 64 | 35 | 85 | 85 | -114.66286 | 77.032 | 298.15 | 0.507 | 2.217 | -0.661 |
MeG.L.I.Meq.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 87 | 39 | 7,860 | 3,542 | -124.4758 | 90.599 | 298.15 | 0.116 | 14.348 | -4.278 |
V.I.T.MeL.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](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 39 | 12,254 | 2,783 | -125.21607 | 28.347 | 298.15 | 0.558 | 14.826 | -4.42 |
V.T.MeL.G.Mev | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 78 | 35 | 3,053 | 466 | -112.54691 | 66.662 | 298.15 | 0.464 | 11.874 | -3.54 |
Met.S.Y.C.F | C[C@H](O)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 80 | 43 | 2,245 | 1,211 | -131.54059 | 4.015 | 298.15 | 0.67 | 12.997 | -3.875 |
P.Q.S.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 627 | 225 | -121.36252 | 27.434 | 298.15 | 0.461 | 8.479 | -2.528 |
I.F.I.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 38 | 4,264 | 2,142 | -117.11121 | 23.483 | 298.15 | 0.726 | 12.89 | -3.843 |
Q.P.C.C.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 64 | 34 | 867 | 832 | -107.86957 | 12.377 | 298.15 | 1.305 | 8.526 | -2.542 |
MeW.MeT.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 84 | 43 | 2,747 | 879 | -132.17273 | 27.213 | 298.15 | 0.535 | 12.921 | -3.853 |
A.w.W.A.Mec | 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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 45 | 3,423 | 1,880 | -131.65804 | 14.483 | 298.15 | 1.052 | 12.991 | -3.873 |
Q.Mei.A.F.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 89 | 45 | 2,579 | 1,074 | -135.25341 | 21.604 | 298.15 | 0.318 | 12.631 | -3.766 |
MeV.W.F.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 106 | 54 | 5,932 | 1,719 | -158.62969 | 14.708 | 298.15 | 0.403 | 14.525 | -4.331 |
F.W.Y.V.Mec | 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)N(C)C1=O | 5 | 95 | 51 | 4,746 | 2,612 | -149.21189 | 9.926 | 298.15 | 0.871 | 13.133 | -3.915 |
s.P.I.f.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 3,074 | 1,513 | -119.08167 | 17.546 | 298.15 | 1.019 | 12.607 | -3.759 |
I.P.T.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 34 | 2,458 | 711 | -107.35959 | 21.971 | 298.15 | 0.587 | 12.522 | -3.733 |
L.W.L.Mey.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](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 105 | 51 | 8,955 | 4,987 | -153.24521 | 54.384 | 298.15 | 0.328 | 15.281 | -4.556 |
MeI.W.N.T.N | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 88 | 46 | 1,275 | 310 | -141.83796 | 90.486 | 298.15 | 0.227 | 8.73 | -2.603 |
F.S.G.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 41 | 1,259 | 978 | -124.39085 | 8.394 | 298.15 | 0.876 | 10.042 | -2.994 |
p.W.N.Y.W | NC(=O)C[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 | 55 | 659 | 557 | -159.20045 | 17.428 | 298.15 | 0.864 | 9.08 | -2.707 |
MeQ.t.Q.w.C | 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)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 1,119 | 485 | -141.92139 | 24.299 | 298.15 | 0.704 | 9.533 | -2.842 |
S.Y.W.Mev.W | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 99 | 54 | 1,701 | 1,038 | -157.7741 | 31.074 | 298.15 | 0.522 | 11.187 | -3.335 |
S.I.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 70 | 33 | 1,859 | 561 | -105.19968 | 33.837 | 298.15 | 0.482 | 11.651 | -3.474 |
S.Q.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 1,079 | 548 | -112.86633 | 14.999 | 298.15 | 0.601 | 10.146 | -3.025 |
I.V.N.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 42 | 4,454 | 1,571 | -129.86206 | 39.515 | 298.15 | 0.453 | 13.202 | -3.936 |
G.A.S.F.Q | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 65 | 35 | 443 | 198 | -108.59659 | 33.933 | 298.15 | 0.573 | 7.627 | -2.274 |
w.W.y.w.Mey | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 117 | 67 | 2,438 | 1,634 | -188.97538 | 17.54 | 298.15 | 0.934 | 11.522 | -3.435 |
S.Q.F.L.MeT | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 84 | 42 | 1,448 | 612 | -131.66383 | 36.932 | 298.15 | 0.247 | 11.703 | -3.489 |
W.F.w.Y.p | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 5 | 103 | 58 | 3,277 | 2,659 | -164.42561 | 7.272 | 298.15 | 1.312 | 12.358 | -3.684 |
Q.n.N.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 66 | 36 | 183 | 118 | -116.20534 | 50.92 | 298.15 | 0.529 | 5.295 | -1.579 |
a.G.W.G.MeW | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 75 | 42 | 983 | 595 | -122.07222 | 33.458 | 298.15 | 0.512 | 8.256 | -2.461 |
T.F.Q.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 39 | 2,104 | 800 | -121.26723 | 43.74 | 298.15 | 0.45 | 11.035 | -3.29 |
Y.Y.P.t.G | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 77 | 42 | 1,462 | 797 | -127.29998 | 13.37 | 298.15 | 0.746 | 10.629 | -3.169 |
L.Q.V.l.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 41 | 3,616 | 482 | -130.98042 | 63.251 | 298.15 | 0.346 | 13.888 | -4.141 |
Y.P.Q.L.s | CC(C)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](CO)NC1=O | 5 | 82 | 42 | 2,260 | 1,280 | -130.66441 | 12.85 | 298.15 | 0.72 | 11.725 | -3.496 |
N.Y.V.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 78 | 40 | 4,087 | 1,861 | -124.52054 | 13.762 | 298.15 | 0.993 | 12.5 | -3.727 |
G.G.W.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 71 | 37 | 1,671 | 905 | -113.00756 | 39.027 | 298.15 | 0.301 | 9.106 | -2.715 |
P.Q.F.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 44 | 1,213 | 684 | -131.98841 | 12.042 | 298.15 | 0.885 | 10.73 | -3.199 |
Mey.C.P.W.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 48 | 2,343 | 1,049 | -142.81145 | 23.552 | 298.15 | 0.603 | 11.952 | -3.563 |
y.MeC.I.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 87 | 42 | 4,060 | 1,664 | -130.77142 | 22.526 | 298.15 | 0.481 | 13.004 | -3.877 |
C.N.I.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 71 | 35 | 1,127 | 198 | -112.78848 | 44.895 | 298.15 | 0.485 | 10.688 | -3.187 |
Y.C.Mei.L.l | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 92 | 43 | 6,412 | 3,872 | -133.86317 | 23.368 | 298.15 | 0.675 | 14.394 | -4.292 |
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