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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.Y.G.f.Mes.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 48 | 2,831 | 1,797 | -146.64531 | 8.914 | 298.15 | 0.719 | 13.26 | -3.954 |
MeQ.Q.T.A.MeQ.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 92 | 47 | 2,278 | 976 | -152.09835 | 38.271 | 298.15 | 0.436 | 11.657 | -3.476 |
c.Y.S.G.A.Y | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 81 | 45 | 1,248 | 908 | -138.05767 | 9.628 | 298.15 | 0.928 | 11.319 | -3.375 |
G.C.I.A.S.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 74 | 36 | 3,420 | 1,317 | -115.95614 | 10.394 | 298.15 | 0.77 | 13.61 | -4.058 |
Y.Q.p.q.T.I | 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]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 52 | 1,726 | 523 | -162.6782 | 21.879 | 298.15 | 0.509 | 11.668 | -3.479 |
T.Mew.c.G.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 91 | 50 | 2,570 | 1,610 | -152.12034 | 5.816 | 298.15 | 0.858 | 12.39 | -3.694 |
MeQ.P.N.L.Met.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 104 | 52 | 3,402 | 1,271 | -161.7496 | 55.072 | 298.15 | 0.422 | 11.592 | -3.456 |
V.T.MeI.C.A.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 83 | 39 | 4,056 | 853 | -125.46387 | 11.607 | 298.15 | 0.591 | 13.259 | -3.953 |
L.Mef.s.Y.Q.Met | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 108 | 55 | 3,048 | 1,173 | -169.80113 | 57.04 | 298.15 | 0.127 | 12.55 | -3.742 |
l.q.P.V.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 50 | 2,074 | 443 | -154.36837 | 73.187 | 298.15 | 0.157 | 13.934 | -4.154 |
y.F.P.y.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 109 | 57 | 2,623 | 1,469 | -170.86511 | 16.768 | 298.15 | 0.695 | 12.818 | -3.822 |
L.I.Mev.W.C.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 103 | 50 | 5,787 | 3,375 | -153.60627 | 37.716 | 298.15 | 0.697 | 13.589 | -4.051 |
F.S.q.N.Y.MeW | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 6 | 110 | 61 | 1,492 | 736 | -182.19585 | 25.454 | 298.15 | 0.785 | 10.284 | -3.066 |
G.S.G.V.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 77 | 38 | 1,102 | 145 | -122.3738 | 38.8 | 298.15 | 0.412 | 11.584 | -3.454 |
F.C.L.I.N.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 107 | 55 | 3,652 | 672 | -165.41543 | 28.495 | 298.15 | 0.92 | 13.304 | -3.967 |
MeL.MeQ.V.C.MeQ.C | CC(C)C[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 100 | 48 | 4,201 | 1,636 | -153.4622 | 22.775 | 298.15 | 0.376 | 13.725 | -4.092 |
MeC.P.MeC.MeV.MeF.W | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 108 | 55 | 6,178 | 1,562 | -164.30317 | 16.401 | 298.15 | 0.683 | 14.72 | -4.389 |
n.C.I.L.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 6 | 91 | 46 | 2,464 | 1,411 | -143.6914 | 26.69 | 298.15 | 0.626 | 12.445 | -3.711 |
A.Y.C.F.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 79 | 43 | 825 | 350 | -129.91836 | 19.322 | 298.15 | 0.716 | 11.039 | -3.291 |
C.A.P.A.T.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 73 | 38 | 663 | 215 | -121.45186 | 63.961 | 298.15 | 0.431 | 8.639 | -2.576 |
P.C.G.T.W.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 87 | 47 | 479 | 286 | -144.08569 | 21.265 | 298.15 | 0.925 | 8.359 | -2.492 |
V.A.P.t.C.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 85 | 43 | 2,241 | 598 | -133.01194 | 23.033 | 298.15 | 0.566 | 12.835 | -3.827 |
Meq.MeQ.W.L.T.Mef | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 120 | 61 | 3,788 | 1,393 | -185.39759 | 74.869 | 298.15 | 0.189 | 13.563 | -4.044 |
MeI.P.C.S.P.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 94 | 44 | 3,795 | 977 | -139.25515 | 35.319 | 298.15 | 0.614 | 12.7 | -3.787 |
A.A.C.G.w.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 73 | 40 | 1,011 | 576 | -121.94111 | 19.083 | 298.15 | 0.813 | 9.879 | -2.945 |
Q.Q.P.V.Q.MeT | CC(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]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 49 | 938 | 129 | -156.53689 | 43.768 | 298.15 | 0.276 | 10.519 | -3.136 |
N.W.N.A.C.G | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 80 | 45 | 725 | 522 | -138.01839 | 11.581 | 298.15 | 0.814 | 9.195 | -2.742 |
V.Mel.V.N.S.Y | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 100 | 49 | 3,901 | 1,586 | -154.00879 | 0.31 | 298.15 | 0.473 | 13.066 | -3.896 |
N.W.S.w.L.P | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 106 | 57 | 1,505 | 852 | -169.79866 | 25.119 | 298.15 | 0.842 | 9.93 | -2.961 |
q.T.P.V.S.C | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 83 | 42 | 714 | 318 | -135.02025 | 54.625 | 298.15 | 0.354 | 8.778 | -2.617 |
A.N.A.S.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 84 | 43 | 1,754 | 526 | -134.10056 | 36.662 | 298.15 | 0.394 | 11.749 | -3.503 |
MeG.Q.L.c.G.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CS)NC1=O | 6 | 88 | 46 | 1,940 | 1,105 | -141.02191 | 1.722 | 298.15 | 0.48 | 11.051 | -3.295 |
c.Y.F.Q.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 6 | 104 | 53 | 2,764 | 632 | -161.75391 | 20.89 | 298.15 | 0.69 | 13.448 | -4.01 |
C.Y.N.A.N.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 94 | 53 | 847 | 545 | -160.15462 | 23.304 | 298.15 | 0.89 | 9.435 | -2.813 |
T.P.F.T.A.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 44 | 1,559 | 438 | -137.89922 | 30.54 | 298.15 | 0.479 | 11.604 | -3.46 |
MeT.W.I.MeQ.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 107 | 55 | 3,185 | 1,465 | -166.22801 | 38.094 | 298.15 | 0.39 | 13.008 | -3.878 |
I.L.V.V.MeS.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 105 | 49 | 4,747 | 1,467 | -153.85301 | 37.837 | 298.15 | 0.354 | 14.114 | -4.208 |
Met.Q.I.s.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 6 | 99 | 51 | 1,584 | 735 | -161.40659 | 45.75 | 298.15 | 0.304 | 11.297 | -3.368 |
I.A.A.P.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 6 | 89 | 43 | 2,820 | 301 | -132.03002 | 46.189 | 298.15 | 0.446 | 12.318 | -3.673 |
w.G.A.I.G.w | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 91 | 49 | 1,060 | 341 | -144.41241 | 34.081 | 298.15 | 0.585 | 10.71 | -3.193 |
F.Y.S.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 88 | 48 | 1,505 | 1,056 | -147.62462 | 15.669 | 298.15 | 0.832 | 10.835 | -3.23 |
MeV.L.Mev.Q.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 116 | 57 | 4,962 | 506 | -175.24879 | 24.017 | 298.15 | 0.568 | 14.356 | -4.28 |
T.L.Q.P.W.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 102 | 52 | 2,959 | 1,280 | -160.74028 | 55.236 | 298.15 | 0.573 | 11.826 | -3.526 |
A.W.Q.N.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 55 | 1,027 | 228 | -166.4123 | 47.37 | 298.15 | 0.54 | 11.348 | -3.383 |
MeF.G.Mel.n.A.MeF | CC(C)C[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 6 | 99 | 50 | 5,756 | 1,418 | -151.24845 | 18.629 | 298.15 | 0.592 | 14.382 | -4.288 |
F.Mey.Mey.Q.N.C | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 110 | 60 | 1,515 | 658 | -180.87495 | 20.382 | 298.15 | 0.593 | 10.887 | -3.246 |
a.P.V.V.F.F | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 48 | 2,082 | 306 | -143.75889 | 31.103 | 298.15 | 0.471 | 13.701 | -4.085 |
Mes.Q.I.T.T.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 92 | 45 | 1,952 | 660 | -147.24553 | 51.926 | 298.15 | 0.255 | 11.409 | -3.402 |
Q.N.W.F.S.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 54 | 762 | 590 | -163.30803 | 22.566 | 298.15 | 1.355 | 8.874 | -2.646 |
N.Q.T.N.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 81 | 44 | 303 | 148 | -142.6874 | 32.573 | 298.15 | 0.529 | 6.183 | -1.843 |
I.Y.W.Met.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 56 | 2,933 | 1,029 | -170.39014 | 15.17 | 298.15 | 0.731 | 12.659 | -3.774 |
G.P.W.P.Mef.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 98 | 51 | 2,609 | 814 | -150.48847 | 7.216 | 298.15 | 0.376 | 12.329 | -3.676 |
W.G.Y.C.Q.G | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 87 | 49 | 784 | 679 | -147.32047 | 12.917 | 298.15 | 0.978 | 8.719 | -2.6 |
Q.S.V.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 47 | 1,718 | 687 | -147.67947 | 47.857 | 298.15 | 0.363 | 12.55 | -3.742 |
G.Y.C.y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 95 | 49 | 2,063 | 1,282 | -149.82795 | 29.647 | 298.15 | 0.663 | 12.557 | -3.744 |
W.p.p.F.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 59 | 1,224 | 799 | -172.78267 | 8.084 | 298.15 | 1.015 | 11.149 | -3.324 |
S.G.W.S.Mev.P | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 86 | 45 | 919 | 439 | -138.39868 | 57.953 | 298.15 | 0.4 | 9.039 | -2.695 |
T.W.G.MeN.V.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 100 | 50 | 2,300 | 312 | -154.50797 | 51.783 | 298.15 | 0.144 | 12.666 | -3.776 |
t.P.Mei.Q.MeC.MeC | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 95 | 46 | 4,408 | 1,605 | -146.8569 | 30.609 | 298.15 | 0.679 | 13.036 | -3.887 |
N.P.l.Meq.Y.Y | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 109 | 57 | 3,065 | 1,377 | -174.39888 | 17.095 | 298.15 | 0.763 | 12.885 | -3.842 |
a.L.Mei.MeG.MeI.G | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 90 | 40 | 5,706 | 1,018 | -127.6416 | 14.662 | 298.15 | 0.393 | 14.633 | -4.363 |
I.W.P.A.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 90 | 45 | 1,256 | 431 | -136.60703 | 31.261 | 298.15 | 0.298 | 12.199 | -3.637 |
Q.P.N.N.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 50 | 518 | 224 | -154.69253 | 58.267 | 298.15 | 0.332 | 7.927 | -2.364 |
L.V.S.y.T.I | 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](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 100 | 48 | 4,541 | 1,753 | -151.58217 | 7.941 | 298.15 | 0.571 | 14.015 | -4.178 |
C.MeW.MeW.T.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 107 | 58 | 1,050 | 391 | -174.95907 | 21.577 | 298.15 | 0.538 | 11.396 | -3.398 |
W.V.Y.L.MeI.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 124 | 59 | 9,165 | 2,935 | -178.74131 | 31.478 | 298.15 | 0.554 | 15.164 | -4.521 |
MeV.F.S.q.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 100 | 49 | 3,650 | 622 | -154.00016 | 13.031 | 298.15 | 0.227 | 14.659 | -4.37 |
V.C.F.T.W.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 99 | 52 | 2,123 | 1,272 | -155.63929 | 36.486 | 298.15 | 0.604 | 11.088 | -3.306 |
C.P.S.N.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 90 | 47 | 1,508 | 797 | -146.74961 | 10.206 | 298.15 | 0.356 | 10.818 | -3.226 |
Men.I.Y.W.L.Q | CC[C@H](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)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 117 | 60 | 4,518 | 1,632 | -182.24051 | 44.368 | 298.15 | 0.54 | 13.371 | -3.987 |
W.S.A.A.N.S | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 44 | 627 | 266 | -136.40688 | 59.696 | 298.15 | 0.712 | 7.776 | -2.318 |
C.W.S.A.F.MeN | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 93 | 51 | 1,751 | 1,054 | -153.64457 | 25.013 | 298.15 | 0.642 | 10.407 | -3.103 |
I.I.C.Mei.n.W | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 109 | 53 | 3,850 | 1,207 | -163.19132 | 47.409 | 298.15 | 0.306 | 12.978 | -3.869 |
Mel.MeT.i.W.L.G | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 51 | 7,694 | 2,986 | -157.51042 | 33.864 | 298.15 | 0.447 | 14.708 | -4.385 |
A.i.MeI.V.F.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 111 | 54 | 4,759 | 1,854 | -162.0001 | 53.008 | 298.15 | 0.22 | 14.621 | -4.359 |
Y.T.C.S.V.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 52 | 1,815 | 967 | -158.45813 | 13.571 | 298.15 | 0.551 | 11.662 | -3.477 |
I.W.MeN.I.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 52 | 2,533 | 1,064 | -159.8259 | 34.832 | 298.15 | 0.357 | 13.212 | -3.939 |
Mec.N.T.A.Q.F | 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](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 47 | 2,156 | 838 | -147.01505 | 26.932 | 298.15 | 1.042 | 12.321 | -3.674 |
C.T.P.A.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 86 | 45 | 1,351 | 396 | -137.58615 | 32.951 | 298.15 | 0.473 | 10.903 | -3.251 |
S.S.i.Meq.N.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=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)N(C)C1=O | 6 | 89 | 46 | 1,573 | 608 | -148.93275 | 17.447 | 298.15 | 0.506 | 11.472 | -3.42 |
Mel.L.Y.T.P.MeT | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 51 | 5,294 | 1,683 | -160.06993 | 71.874 | 298.15 | 0.273 | 13.978 | -4.167 |
W.V.G.c.MeS.MeC | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)NC(=O)CNC1=O | 6 | 86 | 45 | 2,889 | 1,151 | -138.66746 | 26.534 | 298.15 | 0.961 | 12.401 | -3.697 |
Mec.Met.Y.Mev.F.W | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 115 | 60 | 4,788 | 1,555 | -178.78106 | 27.418 | 298.15 | 0.637 | 12.123 | -3.615 |
S.Met.A.V.G.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 81 | 41 | 1,734 | 402 | -128.50002 | 45.766 | 298.15 | 0.339 | 11.373 | -3.391 |
p.L.S.P.L.F | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 97 | 47 | 3,282 | 1,718 | -144.58754 | 37.691 | 298.15 | 0.464 | 12.5 | -3.727 |
A.L.A.G.F.q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 83 | 42 | 1,594 | 274 | -130.04028 | 50.339 | 298.15 | 0.336 | 11.613 | -3.462 |
Mew.MeT.a.MeL.MeT.Mew | CC(C)C[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N1C | 6 | 120 | 60 | 5,805 | 850 | -181.03921 | 48.133 | 298.15 | 0.454 | 14.318 | -4.269 |
G.Q.V.I.W.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 51 | 4,806 | 1,819 | -156.77828 | 8.476 | 298.15 | 0.284 | 12.674 | -3.779 |
C.G.L.S.N.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 81 | 40 | 2,954 | 1,835 | -128.78769 | 13.92 | 298.15 | 0.668 | 12.105 | -3.609 |
G.I.S.a.s.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 74 | 36 | 1,904 | 830 | -116.77639 | 16.739 | 298.15 | 0.699 | 12.016 | -3.582 |
Mec.MeC.a.s.N.MeV | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 82 | 41 | 1,429 | 285 | -132.03312 | 51.934 | 298.15 | 0.334 | 11.385 | -3.394 |
T.L.Q.l.W.f | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 113 | 57 | 4,214 | 2,095 | -172.5739 | 52.74 | 298.15 | 0.278 | 13.027 | -3.884 |
W.W.G.V.S.MeY | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 6 | 106 | 58 | 2,558 | 1,290 | -170.6091 | 32.114 | 298.15 | 0.644 | 11.414 | -3.403 |
w.C.Q.I.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 96 | 50 | 1,976 | 1,417 | -153.57933 | 25.412 | 298.15 | 0.939 | 10.231 | -3.05 |
C.N.N.i.Mec.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 92 | 48 | 4,338 | 2,045 | -149.35601 | 9.852 | 298.15 | 0.63 | 13.104 | -3.907 |
S.S.MeQ.Y.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 48 | 1,345 | 723 | -151.62463 | 23.644 | 298.15 | 0.54 | 9.758 | -2.909 |
L.Mes.I.L.s.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 96 | 45 | 5,356 | 2,694 | -145.43785 | 32.52 | 298.15 | 0.592 | 13.061 | -3.894 |
V.S.V.L.C.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 94 | 46 | 5,567 | 2,968 | -144.42715 | 3.836 | 298.15 | 0.877 | 14.329 | -4.272 |
MeV.MeA.C.I.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 45 | 3,639 | 720 | -143.71969 | 81.867 | 298.15 | 0.165 | 14.068 | -4.194 |
F.Mei.q.Q.I.Mel | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 117 | 55 | 6,431 | 2,033 | -171.36361 | 44.04 | 298.15 | 0.541 | 14.081 | -4.198 |
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