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.T.P.Mec.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 38 | 1,502 | 802 | -121.44359 | 21.675 | 298.15 | 0.797 | 10.07 | -3.002 |
S.N.G.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 5 | 75 | 39 | 1,156 | 391 | -122.16937 | 55.42 | 298.15 | 0.537 | 9.444 | -2.816 |
Men.MeT.Mes.Mes.L | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 81 | 39 | 5,260 | 1,599 | -127.16291 | 34.746 | 298.15 | 0.683 | 13.058 | -3.893 |
Q.T.Q.C.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 81 | 40 | 1,550 | 205 | -128.79516 | 64.322 | 298.15 | 0.4 | 10.178 | -3.035 |
P.a.T.Q.S | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 66 | 34 | 480 | 248 | -109.4307 | 33.514 | 298.15 | 0.353 | 7.72 | -2.302 |
C.T.S.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 1,181 | 430 | -109.41275 | 27.421 | 298.15 | 0.541 | 9.624 | -2.87 |
L.MeQ.T.Q.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 81 | 40 | 1,524 | 754 | -129.60773 | 43.068 | 298.15 | 0.403 | 11.313 | -3.373 |
Mey.T.T.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 81 | 40 | 2,569 | 804 | -126.0802 | 56.804 | 298.15 | 0.355 | 12.26 | -3.655 |
MeY.V.MeI.MeY.S | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 97 | 48 | 6,394 | 1,558 | -147.29999 | 19.934 | 298.15 | 0.514 | 14.306 | -4.265 |
S.L.G.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 33 | 3,839 | 1,738 | -107.10656 | 21.973 | 298.15 | 0.524 | 12.791 | -3.814 |
Q.T.Q.n.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 47 | 299 | 200 | -145.17193 | 14.715 | 298.15 | 0.626 | 8.087 | -2.411 |
W.I.G.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 85 | 46 | 2,647 | 1,990 | -135.63504 | 10.989 | 298.15 | 0.904 | 11.78 | -3.512 |
N.MeN.V.y.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 41 | 4,293 | 1,862 | -127.77128 | 26.008 | 298.15 | 0.658 | 12.509 | -3.73 |
T.Y.W.I.MeS | 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@@H](C)O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 92 | 48 | 3,689 | 1,881 | -145.53925 | 22.492 | 298.15 | 0.666 | 12.753 | -3.802 |
T.S.T.c.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 37 | 1,669 | 896 | -116.64672 | 34.832 | 298.15 | 0.632 | 9.842 | -2.934 |
S.T.C.Q.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 60 | 32 | 594 | 368 | -104.18612 | 18.087 | 298.15 | 0.748 | 8.086 | -2.411 |
F.i.V.G.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 4,049 | 1,979 | -126.50041 | 21.333 | 298.15 | 0.828 | 12.444 | -3.71 |
P.I.MeI.MeI.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 98 | 45 | 7,799 | 948 | -139.09355 | 18.201 | 298.15 | 0.583 | 14.709 | -4.386 |
Mey.V.T.MeF.Meq | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)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 | 5 | 97 | 49 | 5,923 | 1,569 | -149.72875 | 4.737 | 298.15 | 0.663 | 14.127 | -4.212 |
N.Q.G.l.P | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 36 | 1,348 | 648 | -114.13096 | 15.9 | 298.15 | 0.742 | 10.504 | -3.132 |
MeQ.I.T.Mei.Q | CC[C@@H](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]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 92 | 43 | 3,773 | 1,030 | -138.20974 | 69.224 | 298.15 | 0.173 | 13.163 | -3.924 |
N.Q.Q.Mel.A | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 80 | 40 | 1,576 | 615 | -127.97024 | 32.172 | 298.15 | 0.362 | 12.192 | -3.635 |
C.Q.MeF.P.G | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 5 | 72 | 38 | 1,167 | 539 | -116.2662 | 16.072 | 298.15 | 0.573 | 7.735 | -2.306 |
W.Q.C.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 894 | 306 | -137.8538 | 14.108 | 298.15 | 0.726 | 10.688 | -3.187 |
T.I.P.P.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 35 | 963 | 247 | -111.43213 | 39.558 | 298.15 | 0.591 | 9.566 | -2.852 |
N.Q.C.N.W | NC(=O)CC[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)[C@H](CS)NC1=O | 5 | 80 | 45 | 225 | 225 | -138.01615 | 23.52 | 298.15 | 0.994 | 6.207 | -1.851 |
p.l.V.V.MeY | CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 89 | 42 | 3,833 | 513 | -129.60824 | 23.291 | 298.15 | 0.474 | 14.598 | -4.352 |
S.c.c.L.MeG | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 5 | 62 | 31 | 3,132 | 1,775 | -100.03318 | 11.853 | 298.15 | 1.017 | 13.147 | -3.92 |
MeC.Mec.L.c.L | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC1=O | 5 | 77 | 36 | 6,624 | 3,194 | -115.05781 | 8.845 | 298.15 | 0.811 | 15.14 | -4.514 |
W.P.V.V.A | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 80 | 40 | 1,806 | 387 | -120.60329 | 38.352 | 298.15 | 0.466 | 12.686 | -3.782 |
f.P.A.Mec.Y | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 5 | 79 | 42 | 3,257 | 1,571 | -125.57434 | 10.241 | 298.15 | 0.77 | 13.721 | -4.091 |
W.W.A.W.f | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 58 | 2,650 | 1,893 | -162.76412 | 11.638 | 298.15 | 0.851 | 10.683 | -3.185 |
C.V.Met.MeL.MeA | CC(C)C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 79 | 36 | 3,794 | 844 | -115.79198 | 55.307 | 298.15 | 0.423 | 12.806 | -3.818 |
I.MeT.P.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 90 | 43 | 3,081 | 699 | -133.67112 | 32.584 | 298.15 | 0.432 | 13.292 | -3.963 |
MeT.Y.W.P.Q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 93 | 50 | 2,034 | 1,193 | -150.12631 | 30.899 | 298.15 | 0.789 | 10.715 | -3.195 |
Mei.i.A.C.G | 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](C)NC1=O | 5 | 69 | 32 | 3,398 | 1,184 | -102.22167 | 30.126 | 298.15 | 0.674 | 12.408 | -3.7 |
Mel.W.MeG.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 89 | 43 | 6,978 | 3,252 | -131.19241 | 21.202 | 298.15 | 0.574 | 14.319 | -4.269 |
I.F.f.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 102 | 52 | 3,132 | 1,456 | -151.38938 | 36.958 | 298.15 | 0.299 | 12.417 | -3.702 |
L.P.C.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 38 | 1,390 | 577 | -120.38392 | 34.223 | 298.15 | 0.502 | 11.137 | -3.32 |
A.L.L.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 81 | 37 | 4,674 | 2,073 | -118.14389 | 67.103 | 298.15 | 0.285 | 13.498 | -4.025 |
Mel.A.T.MeW.MeN | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 90 | 45 | 4,862 | 1,412 | -138.50225 | 24.218 | 298.15 | 0.401 | 14.465 | -4.313 |
A.L.Q.S.MeA | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 70 | 34 | 1,484 | 449 | -109.54225 | 31.816 | 298.15 | 0.305 | 12.026 | -3.586 |
I.C.MeV.L.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 92 | 44 | 5,607 | 2,461 | -134.35655 | 18.802 | 298.15 | 0.619 | 13.655 | -4.071 |
Q.I.N.MeY.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](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 46 | 2,301 | 709 | -143.60702 | 42.094 | 298.15 | 0.269 | 11.917 | -3.553 |
T.Y.C.T.MeV | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 79 | 40 | 2,953 | 1,210 | -126.15817 | 28.952 | 298.15 | 0.214 | 11.954 | -3.564 |
C.P.C.A.Y | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 67 | 36 | 1,230 | 782 | -110.76251 | 13.481 | 298.15 | 0.736 | 10.007 | -2.984 |
V.Q.G.L.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 40 | 2,422 | 1,036 | -124.44346 | 11.512 | 298.15 | 0.606 | 12.719 | -3.792 |
P.F.P.V.W | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 46 | 1,838 | 671 | -134.48215 | 8.259 | 298.15 | 0.733 | 13.436 | -4.006 |
T.i.i.I.T | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 85 | 38 | 3,236 | 718 | -122.94801 | 59.982 | 298.15 | 0.446 | 12.32 | -3.673 |
A.A.l.P.n | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 67 | 33 | 2,053 | 694 | -104.47133 | 36.725 | 298.15 | 0.567 | 11.262 | -3.358 |
W.N.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 92 | 50 | 1,654 | 1,113 | -147.65225 | 17.672 | 298.15 | 0.909 | 10.849 | -3.235 |
Y.A.L.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 43 | 2,347 | 1,198 | -131.47555 | 13.899 | 298.15 | 0.481 | 12.28 | -3.661 |
Y.V.c.Met.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 85 | 44 | 2,309 | 749 | -133.81798 | 23.384 | 298.15 | 0.296 | 11.15 | -3.324 |
F.F.L.Mel.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 102 | 51 | 8,631 | 4,881 | -150.88935 | 31.389 | 298.15 | 0.573 | 14.753 | -4.398 |
Y.F.G.V.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 43 | 717 | 275 | -129.83234 | 33.993 | 298.15 | 0.536 | 10.62 | -3.166 |
P.S.Q.A.MeV | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 71 | 35 | 1,351 | 377 | -111.6904 | 61.951 | 298.15 | 0.432 | 10.208 | -3.044 |
G.MeT.V.A.MeY | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 74 | 37 | 3,039 | 440 | -115.67664 | 15.299 | 298.15 | 0.431 | 14.061 | -4.192 |
c.T.MeF.A.P | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 3,370 | 820 | -113.83906 | 26.331 | 298.15 | 0.782 | 12.646 | -3.77 |
Y.MeQ.T.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 45 | 3,015 | 1,084 | -141.17455 | 62.759 | 298.15 | 0.245 | 12.531 | -3.736 |
A.F.Mei.Mec.Mew | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 93 | 47 | 5,736 | 1,099 | -139.73814 | 42.359 | 298.15 | 0.415 | 13.289 | -3.962 |
A.Q.Mey.L.MeN | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 87 | 44 | 2,916 | 1,118 | -137.27488 | 36.783 | 298.15 | 0.354 | 12.193 | -3.635 |
Q.S.V.N.W | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 558 | 219 | -135.50506 | 20.398 | 298.15 | 0.52 | 9.265 | -2.762 |
MeG.T.MeW.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O | 5 | 84 | 42 | 4,727 | 1,745 | -129.74589 | 25.016 | 298.15 | 0.673 | 13.633 | -4.065 |
A.W.I.n.W | 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(N)=O)NC1=O | 5 | 91 | 49 | 3,309 | 1,950 | -144.40443 | 20.754 | 298.15 | 0.697 | 12.004 | -3.579 |
a.N.Q.S.N | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 36 | 278 | 175 | -116.20314 | 29.327 | 298.15 | 0.567 | 6.519 | -1.944 |
F.P.T.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 66 | 35 | 740 | 360 | -108.3183 | 18.089 | 298.15 | 0.861 | 9.037 | -2.694 |
A.MeN.F.S.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 79 | 43 | 1,621 | 621 | -130.72713 | 5.757 | 298.15 | 0.434 | 11.699 | -3.488 |
L.Meq.W.MeY.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 111 | 58 | 6,118 | 2,723 | -172.36855 | 9.491 | 298.15 | 0.756 | 13.16 | -3.924 |
L.C.C.Y.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 83 | 44 | 3,536 | 2,941 | -133.90004 | 8.973 | 298.15 | 0.988 | 12.851 | -3.832 |
I.F.T.MeQ.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 92 | 44 | 3,083 | 181 | -137.09982 | 33.929 | 298.15 | 0.544 | 14.388 | -4.29 |
S.C.MeY.w.Mey | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 94 | 52 | 1,337 | 860 | -154.18435 | 14.383 | 298.15 | 0.585 | 10.386 | -3.097 |
W.V.G.P.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 81 | 43 | 1,724 | 966 | -125.98995 | 21.627 | 298.15 | 0.755 | 11.076 | -3.302 |
G.S.W.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 88 | 47 | 1,836 | 1,151 | -138.80306 | 38.196 | 298.15 | 0.64 | 10.601 | -3.161 |
W.N.N.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 50 | 244 | 214 | -150.5648 | 41.786 | 298.15 | 0.524 | 4.868 | -1.451 |
Met.w.A.Y.Q | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 89 | 48 | 921 | 421 | -144.81145 | 18.555 | 298.15 | 0.376 | 11.224 | -3.347 |
F.N.T.S.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 72 | 38 | 1,118 | 439 | -118.99578 | 46.695 | 298.15 | 0.5 | 9.807 | -2.924 |
Q.l.l.F.MeF | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 98 | 48 | 9,171 | 4,490 | -144.75321 | 40.611 | 298.15 | 0.613 | 14.564 | -4.342 |
C.L.N.t.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 41 | 1,374 | 843 | -128.59023 | 42.662 | 298.15 | 0.451 | 10.023 | -2.988 |
G.A.L.T.MeG | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 60 | 29 | 1,835 | 409 | -93.5448 | 22.179 | 298.15 | 0.275 | 12.025 | -3.585 |
F.Men.Men.MeY.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 50 | 5,468 | 1,969 | -152.15878 | 16.541 | 298.15 | 0.752 | 14.963 | -4.461 |
P.G.f.W.S | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N1 | 5 | 76 | 42 | 524 | 420 | -123.7179 | 12.947 | 298.15 | 0.761 | 7.989 | -2.382 |
T.MeA.MeA.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 68 | 34 | 901 | 159 | -110.44048 | 82.155 | 298.15 | 0.217 | 10.438 | -3.112 |
L.i.Mey.W.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 100 | 50 | 3,371 | 688 | -149.06706 | 10.748 | 298.15 | 0.519 | 13.229 | -3.944 |
MeY.p.P.S.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 77 | 41 | 1,214 | 673 | -126.48579 | 14.757 | 298.15 | 0.859 | 10.241 | -3.053 |
Q.Mew.Mes.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 93 | 46 | 2,229 | 520 | -141.67418 | 58.84 | 298.15 | 0.228 | 13.028 | -3.884 |
s.Mei.s.S.L | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N1C | 5 | 74 | 35 | 2,999 | 1,090 | -114.33461 | 16.965 | 298.15 | 0.449 | 12.303 | -3.668 |
C.T.Mes.f.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 70 | 37 | 1,842 | 901 | -116.6388 | 13.86 | 298.15 | 0.665 | 11.782 | -3.513 |
Mey.G.Met.W.I | 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)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 91 | 47 | 4,243 | 2,109 | -141.47341 | 46.815 | 298.15 | 0.406 | 12.744 | -3.8 |
L.Meq.q.Mew.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 90 | 46 | 1,747 | 797 | -140.93554 | 27.376 | 298.15 | 0.362 | 11.884 | -3.543 |
Q.Y.p.Mec.MeV | CC(C)[C@H]1C(=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](CS)C(=O)N1C | 5 | 85 | 43 | 3,094 | 1,158 | -133.01616 | 24.907 | 298.15 | 0.517 | 12.592 | -3.754 |
I.P.W.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 95 | 50 | 942 | 363 | -149.23545 | 43.668 | 298.15 | 0.633 | 9.51 | -2.835 |
C.Y.S.MeG.A | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 34 | 1,798 | 839 | -106.25478 | 10.672 | 298.15 | 0.531 | 11.6 | -3.458 |
L.S.Q.N.l | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 39 | 1,513 | 525 | -125.54304 | 55.006 | 298.15 | 0.475 | 11.506 | -3.431 |
Met.P.Y.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 90 | 43 | 5,254 | 1,956 | -133.66784 | 18.006 | 298.15 | 0.575 | 14.164 | -4.223 |
W.MeA.L.MeA.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 86 | 43 | 2,847 | 840 | -131.27801 | 52.449 | 298.15 | 0.322 | 12.476 | -3.72 |
F.MeQ.I.I.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 97 | 45 | 6,867 | 2,273 | -139.362 | 38.691 | 298.15 | 0.571 | 14.693 | -4.381 |
Mey.S.a.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 62 | 33 | 2,367 | 690 | -103.00691 | 16.237 | 298.15 | 0.573 | 11.473 | -3.421 |
A.V.C.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 72 | 33 | 3,734 | 1,465 | -105.39377 | 9.192 | 298.15 | 0.527 | 13.381 | -3.99 |
P.MeS.P.W.Y | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CO | 5 | 87 | 47 | 1,286 | 629 | -139.44974 | 18.31 | 298.15 | 0.855 | 9.798 | -2.921 |
Meq.i.i.T.p | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 86 | 40 | 3,294 | 1,218 | -127.53348 | 33.376 | 298.15 | 0.421 | 11.848 | -3.533 |
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