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.I.Y.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 81 | 43 | 2,959 | 1,701 | -129.82727 | 11.923 | 298.15 | 0.819 | 12.211 | -3.641 |
F.L.N.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 96 | 49 | 4,364 | 1,991 | -146.16369 | 35.624 | 298.15 | 0.45 | 12.448 | -3.711 |
MeI.A.MeW.Y.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 101 | 53 | 6,456 | 1,435 | -156.37811 | 27.391 | 298.15 | 0.702 | 13.942 | -4.157 |
V.MeQ.MeN.Mes.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 88 | 45 | 5,574 | 1,677 | -141.32959 | 22.299 | 298.15 | 0.437 | 13.876 | -4.137 |
Q.G.Q.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 400 | 283 | -112.95529 | 31.258 | 298.15 | 1 | 7.846 | -2.339 |
MeN.T.N.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 2,917 | 873 | -138.17266 | 30.536 | 298.15 | 0.561 | 12.805 | -3.818 |
T.W.Mev.T.G | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 78 | 40 | 2,805 | 1,125 | -123.40998 | 36.206 | 298.15 | 0.698 | 12.273 | -3.659 |
t.V.T.P.N | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 733 | 174 | -115.77189 | 81.716 | 298.15 | 0.294 | 9.034 | -2.693 |
F.W.G.Q.Y | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 50 | 657 | 506 | -146.12755 | 21.747 | 298.15 | 0.671 | 8.03 | -2.394 |
I.F.N.Q.T | CC[C@H](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](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 1,418 | 512 | -134.09622 | 46.771 | 298.15 | 0.549 | 10.866 | -3.24 |
MeN.MeL.N.q.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 92 | 44 | 5,073 | 1,821 | -140.63172 | 39.073 | 298.15 | 0.352 | 13.845 | -4.128 |
Mec.Y.MeQ.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 90 | 44 | 7,161 | 3,738 | -137.1887 | 33.84 | 298.15 | 0.651 | 12.9 | -3.846 |
Q.V.S.W.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 43 | 1,436 | 665 | -133.07066 | 40.502 | 298.15 | 0.626 | 10.439 | -3.112 |
MeT.W.Q.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC1=O | 5 | 84 | 43 | 1,749 | 1,077 | -132.17334 | 45.416 | 298.15 | 0.384 | 11.173 | -3.331 |
F.V.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 45 | 4,048 | 1,561 | -135.25363 | 30.223 | 298.15 | 0.543 | 13.087 | -3.902 |
N.Mev.Q.G.N | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 71 | 37 | 627 | 194 | -118.47193 | 58.298 | 298.15 | 0.34 | 8.755 | -2.61 |
V.P.A.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 34 | 2,940 | 365 | -107.47184 | 39.75 | 298.15 | 0.472 | 13.269 | -3.956 |
L.L.C.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 45 | 4,657 | 2,659 | -137.68758 | 9.164 | 298.15 | 0.837 | 13.292 | -3.963 |
L.Q.MeT.C.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 46 | 2,896 | 1,339 | -141.75549 | 30.194 | 298.15 | 0.435 | 12.352 | -3.683 |
w.Mev.w.w.Mev | CC(C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 110 | 58 | 3,911 | 1,560 | -166.87593 | 33.491 | 298.15 | 0.371 | 13.388 | -3.992 |
MeG.G.I.F.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 67 | 34 | 1,391 | 434 | -105.26201 | 34.461 | 298.15 | 0.451 | 11.096 | -3.308 |
MeA.L.N.S.C | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 2,356 | 1,130 | -109.61915 | 29.05 | 298.15 | 0.754 | 11.524 | -3.436 |
Mew.S.V.Y.P | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 47 | 1,714 | 608 | -140.46598 | 16.898 | 298.15 | 0.408 | 12.122 | -3.614 |
V.MeG.F.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C1=O | 5 | 70 | 36 | 2,038 | 643 | -110.86462 | 20.826 | 298.15 | 0.653 | 12.247 | -3.651 |
t.t.V.V.C | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 71 | 34 | 3,278 | 1,119 | -110.36337 | 36.859 | 298.15 | 0.629 | 12.006 | -3.58 |
S.G.S.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 66 | 35 | 1,073 | 586 | -110.23669 | 7.701 | 298.15 | 0.397 | 11.355 | -3.385 |
S.Q.G.C.W | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 70 | 39 | 441 | 439 | -119.5846 | 12.515 | 298.15 | 0.822 | 6.885 | -2.053 |
F.F.V.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 49 | 5,548 | 2,725 | -144.55566 | 7.304 | 298.15 | 0.813 | 13.768 | -4.105 |
Q.W.I.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 95 | 46 | 2,105 | 613 | -140.77731 | 86.855 | 298.15 | 0.092 | 12.694 | -3.785 |
C.MeT.Y.C.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 71 | 38 | 1,225 | 625 | -119.90038 | 12.023 | 298.15 | 0.557 | 10.203 | -3.042 |
L.W.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 92 | 44 | 7,664 | 4,985 | -135.17496 | 71.984 | 298.15 | 0.309 | 13.875 | -4.137 |
Y.L.L.S.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 94 | 48 | 3,475 | 2,008 | -144.64094 | 32.164 | 298.15 | 0.639 | 13.19 | -3.933 |
S.a.C.a.MeN | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 59 | 31 | 1,141 | 407 | -100.12159 | 33.275 | 298.15 | 0.477 | 9.735 | -2.902 |
Mel.Mev.T.T.S | CC(C)C[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 80 | 37 | 1,468 | 337 | -120.67598 | 78.182 | 298.15 | 0.175 | 12.058 | -3.595 |
Met.MeV.V.W.Meq | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)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 | 5 | 96 | 47 | 3,480 | 723 | -144.8411 | 67.217 | 298.15 | 0.196 | 13.095 | -3.904 |
T.Mec.C.MeY.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 90 | 48 | 4,769 | 1,763 | -144.80502 | 7.534 | 298.15 | 0.765 | 13.834 | -4.125 |
MeF.N.Met.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 87 | 43 | 3,790 | 686 | -134.83027 | 37.67 | 298.15 | 0.299 | 13.181 | -3.93 |
Met.S.I.T.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 38 | 1,456 | 118 | -124.01621 | 50.682 | 298.15 | 0.342 | 11.367 | -3.389 |
L.W.L.G.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 89 | 45 | 4,507 | 2,460 | -133.33154 | 39.585 | 298.15 | 0.559 | 12.513 | -3.731 |
W.L.q.q.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 94 | 49 | 1,256 | 632 | -150.60995 | 6.675 | 298.15 | 0.947 | 10.716 | -3.195 |
Met.S.Y.Y.W | 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](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 52 | 1,316 | 808 | -155.00629 | 22.034 | 298.15 | 0.716 | 11.135 | -3.32 |
Y.C.Mef.C.F | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 86 | 47 | 1,896 | 1,222 | -138.38249 | 16.9 | 298.15 | 0.903 | 11.32 | -3.375 |
A.G.n.W.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 5 | 76 | 43 | 1,336 | 947 | -128.07143 | 13.809 | 298.15 | 0.623 | 8.774 | -2.616 |
Mey.F.N.t.MeW | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 99 | 54 | 3,277 | 1,533 | -159.69541 | 13.227 | 298.15 | 0.742 | 12.352 | -3.683 |
MeL.MeS.A.Men.Men | CC(C)C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 80 | 39 | 4,232 | 609 | -125.53387 | 33.128 | 298.15 | 0.725 | 13.906 | -4.146 |
N.S.A.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 1,366 | 726 | -112.86829 | 36.22 | 298.15 | 0.574 | 10.485 | -3.126 |
Y.Y.C.I.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 89 | 47 | 2,996 | 1,411 | -143.48664 | 17.38 | 298.15 | 0.565 | 12.309 | -3.67 |
N.T.I.T.F | 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](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 41 | 1,838 | 782 | -128.49916 | 42.502 | 298.15 | 0.482 | 10.785 | -3.216 |
f.a.a.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 37 | 4,615 | 1,480 | -113.86916 | 34.083 | 298.15 | 0.734 | 14 | -4.174 |
n.Q.t.t.T | C[C@H](O)[C@H]1NC(=O)[C@H](CCC(N)=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 | 73 | 38 | 315 | 89 | -124.18513 | 49.058 | 298.15 | 0.213 | 8.673 | -2.586 |
Y.N.MeN.V.s | CC(C)[C@@H]1NC(=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](CO)NC1=O | 5 | 79 | 42 | 1,946 | 889 | -131.83554 | 15.142 | 298.15 | 0.722 | 12.397 | -3.696 |
Q.F.P.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 44 | 1,838 | 955 | -135.35416 | 20.77 | 298.15 | 0.641 | 11.01 | -3.283 |
Mei.I.L.C.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 90 | 39 | 10,600 | 5,425 | -124.3911 | 60.431 | 298.15 | 0.346 | 15.065 | -4.492 |
l.I.G.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 83 | 41 | 2,655 | 1,251 | -127.61049 | 41.123 | 298.15 | 0.568 | 12.442 | -3.709 |
Mef.C.I.A.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 87 | 44 | 4,063 | 847 | -132.91073 | 20.187 | 298.15 | 0.574 | 14.769 | -4.403 |
T.G.Men.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 66 | 34 | 1,147 | 241 | -111.34416 | 71.819 | 298.15 | 0.346 | 10.014 | -2.986 |
L.P.F.Q.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 77 | 39 | 1,297 | 584 | -119.35586 | 34.415 | 298.15 | 0.801 | 10.18 | -3.035 |
T.MeG.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)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 73 | 39 | 1,092 | 493 | -123.07686 | 48.2 | 298.15 | 0.477 | 9.186 | -2.739 |
Q.Q.MeQ.MeQ.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 45 | 1,419 | 452 | -143.96807 | 60.714 | 298.15 | 0.386 | 11.013 | -3.284 |
MeY.G.F.MeV.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 89 | 44 | 3,202 | 346 | -132.82009 | 8.905 | 298.15 | 0.338 | 15.379 | -4.585 |
W.F.MeL.T.N | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 94 | 49 | 1,532 | 513 | -147.06584 | 47.91 | 298.15 | 0.312 | 11.593 | -3.456 |
S.Mef.V.F.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 48 | 4,007 | 847 | -141.37725 | 24.241 | 298.15 | 0.608 | 13.782 | -4.109 |
G.L.V.Y.P | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 38 | 2,134 | 657 | -116.93654 | 19.442 | 298.15 | 0.776 | 12.609 | -3.759 |
Q.V.Q.G.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 34 | 945 | 386 | -108.8062 | 31.141 | 298.15 | 0.478 | 10.467 | -3.121 |
C.F.Y.F.S | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 83 | 46 | 1,025 | 648 | -136.03102 | 20.746 | 298.15 | 0.729 | 9.128 | -2.722 |
Y.C.F.Y.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 49 | 764 | 489 | -145.70857 | 15.245 | 298.15 | 0.681 | 9.577 | -2.855 |
V.I.P.y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 40 | 2,880 | 990 | -124.16755 | 24.296 | 298.15 | 0.495 | 12.695 | -3.785 |
F.I.Q.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 1,309 | 778 | -117.27504 | 20.793 | 298.15 | 0.658 | 10.947 | -3.264 |
MeA.S.MeL.f.N | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 80 | 40 | 1,688 | 466 | -124.42911 | 41.713 | 298.15 | 0.302 | 11.498 | -3.428 |
L.s.P.P.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 5 | 81 | 40 | 3,395 | 963 | -122.24762 | 15.956 | 298.15 | 0.583 | 12.215 | -3.642 |
P.L.F.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 41 | 2,065 | 393 | -126.42806 | 33.487 | 298.15 | 0.379 | 13.381 | -3.99 |
P.I.F.S.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 1,161 | 450 | -120.98831 | 31.296 | 298.15 | 0.331 | 10.882 | -3.244 |
G.Q.MeA.N.Men | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 68 | 36 | 1,420 | 438 | -115.29883 | 21.215 | 298.15 | 0.627 | 10.692 | -3.188 |
C.N.I.T.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 36 | 2,979 | 1,425 | -115.95455 | 14.962 | 298.15 | 0.86 | 12.141 | -3.62 |
A.S.G.i.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 54 | 27 | 1,025 | 361 | -87.20423 | 28.093 | 298.15 | 0.556 | 10.51 | -3.134 |
A.N.p.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 64 | 32 | 1,113 | 454 | -101.30128 | 26.086 | 298.15 | 0.449 | 10.026 | -2.989 |
W.N.P.s.MeQ | CN1C(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 5 | 83 | 45 | 1,286 | 939 | -137.65549 | 15.162 | 298.15 | 0.713 | 8.32 | -2.481 |
L.S.T.F.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 84 | 43 | 2,073 | 593 | -130.55652 | 23.415 | 298.15 | 0.499 | 12.242 | -3.65 |
V.P.MeF.F.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 46 | 1,194 | 344 | -137.41302 | 73.411 | 298.15 | 0.313 | 10.153 | -3.027 |
c.Y.C.MeA.C | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 67 | 36 | 2,459 | 1,465 | -111.85171 | 15.802 | 298.15 | 0.984 | 11.683 | -3.483 |
S.W.Met.MeT.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 86 | 44 | 3,428 | 1,406 | -137.87092 | 21.565 | 298.15 | 0.59 | 12.628 | -3.765 |
Mew.T.Q.T.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 89 | 46 | 2,245 | 863 | -143.47305 | 9.58 | 298.15 | 0.363 | 12.188 | -3.634 |
A.Mey.Mes.Mey.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 92 | 48 | 2,839 | 461 | -147.46628 | 29.24 | 298.15 | 0.247 | 12.332 | -3.677 |
Q.F.Y.F.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 99 | 55 | 1,591 | 1,105 | -160.51794 | 6.02 | 298.15 | 0.351 | 11.125 | -3.317 |
Q.N.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 74 | 38 | 1,124 | 409 | -121.63608 | 40.129 | 298.15 | 0.355 | 9.549 | -2.847 |
S.L.Y.C.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 39 | 3,432 | 1,892 | -122.08794 | 7.121 | 298.15 | 0.607 | 13.318 | -3.971 |
q.Mel.q.S.F | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 87 | 44 | 971 | 199 | -137.2633 | 44.352 | 298.15 | 0.466 | 10.9 | -3.25 |
G.MeS.F.W.MeT | C[C@@H](O)[C@H]1C(=O)NCC(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 82 | 44 | 2,114 | 861 | -131.95996 | 19.957 | 298.15 | 0.334 | 11.14 | -3.321 |
Mel.P.T.MeW.G | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N1C | 5 | 84 | 42 | 5,255 | 1,454 | -127.83394 | 28.956 | 298.15 | 0.544 | 13.273 | -3.957 |
G.A.P.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 67 | 34 | 904 | 86 | -103.35711 | 21.276 | 298.15 | 0.47 | 11.709 | -3.491 |
I.Q.W.MeV.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 98 | 47 | 2,795 | 561 | -143.94393 | 77.165 | 298.15 | 0.185 | 13.2 | -3.936 |
N.Mei.V.F.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 92 | 46 | 2,969 | 642 | -138.42273 | 61.499 | 298.15 | 0.244 | 12.192 | -3.635 |
A.F.P.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 69 | 37 | 129 | 47 | -113.92206 | 52.895 | 298.15 | 0.38 | 6.098 | -1.818 |
W.Q.G.MeA.Q | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 78 | 42 | 368 | 168 | -128.27474 | 71.49 | 298.15 | 0.393 | 6.349 | -1.893 |
F.S.I.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 40 | 2,327 | 1,066 | -123.25812 | 33.437 | 298.15 | 0.531 | 12.015 | -3.582 |
S.W.L.Met.T | CC(C)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]([C@H](C)O)N(C)C1=O | 5 | 85 | 43 | 2,944 | 1,693 | -133.80698 | 15.049 | 298.15 | 0.639 | 12.413 | -3.701 |
V.Meq.N.F.w | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 94 | 50 | 1,286 | 504 | -149.49755 | 57.209 | 298.15 | 0.364 | 10.249 | -3.056 |
MeQ.T.A.MeQ.Meq | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 84 | 42 | 2,020 | 543 | -135.20538 | 66.041 | 298.15 | 0.305 | 11.879 | -3.542 |
S.C.C.C.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 63 | 32 | 2,363 | 1,200 | -103.28011 | 15.7 | 298.15 | 0.715 | 11.7 | -3.488 |
C.N.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](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 1,190 | 515 | -119.28346 | 40.053 | 298.15 | 0.809 | 8.893 | -2.652 |
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