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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
C.G.T.t.C | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 57 | 30 | 2,021 | 1,411 | -97.76769 | 21.718 | 298.15 | 1.01 | 10.784 | -3.215 |
L.MeF.Q.MeF.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 93 | 47 | 2,186 | 475 | -142.4847 | 47.462 | 298.15 | 0.32 | 12.405 | -3.698 |
W.W.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 45 | 1,851 | 1,024 | -131.57673 | 31.15 | 298.15 | 0.378 | 10.192 | -3.039 |
L.p.F.L.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 92 | 44 | 5,840 | 2,942 | -135.1904 | 32.861 | 298.15 | 0.626 | 12.981 | -3.87 |
W.C.MeQ.I.W | CC[C@H](C)[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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 2,505 | 1,577 | -153.98384 | 35.056 | 298.15 | 0.593 | 10.614 | -3.165 |
W.F.Q.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 5 | 96 | 49 | 4,016 | 1,910 | -146.16398 | 31.145 | 298.15 | 0.332 | 12.596 | -3.755 |
G.C.P.N.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 60 | 33 | 87 | 87 | -104.71229 | 45.559 | 298.15 | 0.617 | 3.629 | -1.082 |
G.T.MeY.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 75 | 38 | 2,172 | 552 | -119.74249 | 16.124 | 298.15 | 0.53 | 12.019 | -3.583 |
Meq.S.W.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 76 | 41 | 1,101 | 599 | -126.7374 | 23.874 | 298.15 | 0.701 | 9.562 | -2.851 |
C.A.F.Q.Q | 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](Cc2ccccc2)NC1=O | 5 | 75 | 40 | 841 | 429 | -123.77615 | 16.23 | 298.15 | 0.441 | 8.642 | -2.577 |
MeA.W.P.G.W | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 82 | 45 | 1,527 | 809 | -130.5642 | 21.041 | 298.15 | 1.07 | 11.046 | -3.293 |
F.N.Y.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 53 | 2,057 | 1,423 | -155.62606 | 16.398 | 298.15 | 0.51 | 11.036 | -3.29 |
W.Q.Y.S.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 633 | 515 | -143.79544 | 34.446 | 298.15 | 0.889 | 6.473 | -1.93 |
W.Y.L.Y.S | 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](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 52 | 1,927 | 1,191 | -154.10601 | 10.005 | 298.15 | 0.71 | 12.191 | -3.635 |
I.N.Y.F.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 93 | 47 | 4,744 | 2,783 | -142.49592 | 27.16 | 298.15 | 0.915 | 12.98 | -3.87 |
I.V.MeI.MeT.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 40 | 6,118 | 826 | -128.37998 | 45.058 | 298.15 | 0.42 | 15.064 | -4.491 |
Y.P.G.W.S | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 77 | 43 | 1,434 | 1,201 | -127.79337 | 5.381 | 298.15 | 1.036 | 10.655 | -3.177 |
Mei.n.V.MeW.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 101 | 48 | 7,468 | 1,693 | -147.1053 | 20.886 | 298.15 | 0.496 | 15.679 | -4.675 |
G.P.G.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CN1 | 5 | 46 | 25 | 262 | 259 | -79.04421 | 18.448 | 298.15 | 1.027 | 6.799 | -2.027 |
T.V.Q.Q.N | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 626 | 214 | -128.87099 | 43.074 | 298.15 | 0.321 | 9.294 | -2.771 |
W.S.F.T.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 88 | 46 | 3,305 | 1,469 | -138.29803 | 23.939 | 298.15 | 0.478 | 12.208 | -3.64 |
C.G.G.MeT.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N1C | 5 | 59 | 30 | 901 | 181 | -97.68908 | 61.555 | 298.15 | 0.358 | 10.299 | -3.071 |
N.I.S.Q.C | CC[C@H](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](CO)NC1=O | 5 | 72 | 37 | 594 | 229 | -119.28149 | 24.984 | 298.15 | 0.744 | 9.613 | -2.866 |
N.L.N.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 788 | 361 | -137.43627 | 11.292 | 298.15 | 0.532 | 11.051 | -3.295 |
MeS.F.S.MeL.Y | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 88 | 45 | 4,584 | 2,042 | -137.79479 | 11.376 | 298.15 | 0.595 | 14.395 | -4.292 |
Q.Y.T.MeT.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 93 | 50 | 1,039 | 386 | -152.04391 | 51.446 | 298.15 | 0.441 | 9.616 | -2.867 |
I.S.Mei.Y.F | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 93 | 46 | 3,471 | 1,493 | -140.06478 | 40.248 | 298.15 | 0.292 | 13.11 | -3.909 |
N.I.P.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 2,158 | 1,156 | -136.59731 | 46.044 | 298.15 | 0.371 | 11.223 | -3.346 |
N.N.W.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 49 | 189 | 151 | -146.48988 | 54.118 | 298.15 | 0.734 | 5.057 | -1.508 |
N.V.T.T.W | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 857 | 252 | -133.07976 | 84.426 | 298.15 | 0.313 | 8.712 | -2.597 |
T.Q.F.F.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 95 | 52 | 762 | 356 | -152.45399 | 35.539 | 298.15 | 0.732 | 9.444 | -2.816 |
Y.MeY.S.G.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 84 | 47 | 2,310 | 1,410 | -140.93633 | 9.907 | 298.15 | 0.854 | 12.21 | -3.641 |
S.L.C.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 35 | 2,859 | 1,437 | -112.62432 | 38.306 | 298.15 | 0.49 | 12.862 | -3.835 |
T.MeG.C.c.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 5 | 66 | 35 | 2,164 | 1,061 | -108.59594 | 15.676 | 298.15 | 1.033 | 12.225 | -3.645 |
Mef.Mel.Y.I.W | 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)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 109 | 55 | 6,190 | 2,443 | -161.7968 | 10.559 | 298.15 | 0.618 | 15.229 | -4.541 |
V.A.P.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 72 | 33 | 1,067 | 106 | -104.30658 | 84.059 | 298.15 | 0.15 | 11.7 | -3.488 |
P.c.MeI.T.W | 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)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N1C | 5 | 85 | 43 | 2,830 | 1,283 | -131.08032 | 18.09 | 298.15 | 0.666 | 13.181 | -3.93 |
t.MeV.Y.A.Q | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 5 | 81 | 41 | 2,790 | 962 | -128.50941 | 42.387 | 298.15 | 0.343 | 11.574 | -3.451 |
G.P.T.MeC.MeV | CC(C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 68 | 33 | 2,681 | 475 | -105.27852 | 49.291 | 298.15 | 0.547 | 12.217 | -3.643 |
Q.C.MeI.MeI.A | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 82 | 38 | 2,346 | 466 | -121.3857 | 71.65 | 298.15 | 0.185 | 12.47 | -3.718 |
S.V.Q.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 87 | 44 | 3,973 | 2,602 | -135.33725 | 31.969 | 298.15 | 0.373 | 12.265 | -3.657 |
W.S.S.MeY.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 46 | 2,079 | 1,165 | -139.20292 | 24.68 | 298.15 | 0.631 | 11.117 | -3.314 |
L.L.I.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 38 | 3,208 | 682 | -121.03911 | 33.656 | 298.15 | 0.388 | 14.108 | -4.206 |
MeQ.Y.S.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 82 | 42 | 1,585 | 519 | -132.5705 | 25.616 | 298.15 | 0.411 | 10.13 | -3.02 |
V.L.Mev.C.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 76 | 35 | 5,076 | 1,908 | -111.80657 | 12.181 | 298.15 | 0.738 | 14.507 | -4.325 |
W.S.A.Y.W | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 51 | 1,883 | 1,381 | -148.27055 | 13.709 | 298.15 | 0.911 | 10.846 | -3.234 |
A.P.Y.Met.T | 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](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 2,736 | 1,020 | -121.89944 | 27.099 | 298.15 | 0.746 | 11.705 | -3.49 |
A.Q.Y.Mey.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 47 | 547 | 220 | -143.5778 | 26.398 | 298.15 | 0.48 | 10.101 | -3.012 |
MeC.f.Mev.Y.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 94 | 49 | 4,283 | 1,426 | -144.6354 | 7.646 | 298.15 | 0.461 | 13.972 | -4.166 |
V.P.I.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 67 | 32 | 1,163 | 297 | -102.03421 | 52.7 | 298.15 | 0.49 | 10.474 | -3.123 |
L.MeS.P.MeS.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C1=O | 5 | 75 | 36 | 1,200 | 227 | -114.5774 | 61.292 | 298.15 | 0.573 | 10.869 | -3.241 |
T.Y.F.f.MeG | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 46 | 1,886 | 879 | -135.95622 | 9.854 | 298.15 | 0.695 | 12.014 | -3.582 |
V.Mew.A.A.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 74 | 38 | 2,462 | 739 | -116.1756 | 73.288 | 298.15 | 0.471 | 10.896 | -3.249 |
Y.L.t.Meq.Mev | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 93 | 45 | 5,178 | 1,185 | -141.17715 | 29.418 | 298.15 | 0.521 | 14.613 | -4.357 |
N.L.F.G.n | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 39 | 1,169 | 503 | -120.5277 | 20.235 | 298.15 | 0.611 | 10.591 | -3.158 |
N.G.I.N.t | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 35 | 793 | 211 | -112.87214 | 49.784 | 298.15 | 0.381 | 9.209 | -2.746 |
T.G.I.S.MeQ | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 5 | 71 | 35 | 2,139 | 848 | -113.60307 | 8.328 | 298.15 | 0.448 | 11.944 | -3.561 |
F.L.MeV.f.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 98 | 49 | 4,213 | 1,513 | -143.6462 | 38.531 | 298.15 | 0.459 | 14.009 | -4.177 |
F.N.C.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 40 | 549 | 303 | -124.67498 | 31.674 | 298.15 | 0.999 | 8.385 | -2.5 |
G.I.T.I.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 39 | 3,209 | 1,577 | -122.0093 | 17.036 | 298.15 | 0.579 | 13.449 | -4.01 |
N.S.S.N.N | NC(=O)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)NC1=O | 5 | 64 | 36 | 181 | 181 | -117.09286 | 23.457 | 298.15 | 0.956 | 6.083 | -1.814 |
MeG.S.L.Y.MeV | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 39 | 3,425 | 1,040 | -122.01101 | 27.371 | 298.15 | 0.729 | 13.53 | -4.034 |
G.C.L.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 67 | 32 | 4,895 | 3,072 | -102.29895 | 8.049 | 298.15 | 0.878 | 13.453 | -4.011 |
Y.S.G.Mes.Y | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CO | 5 | 74 | 41 | 1,201 | 761 | -126.03596 | 29.238 | 298.15 | 0.874 | 9.505 | -2.834 |
V.I.Mes.N.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 80 | 39 | 1,642 | 265 | -125.53981 | 60.612 | 298.15 | 0.31 | 10.351 | -3.086 |
L.Mes.G.MeN.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CO)N(C)C1=O | 5 | 74 | 37 | 1,870 | 628 | -119.20253 | 33.618 | 298.15 | 0.514 | 11.617 | -3.464 |
I.MeG.V.Mef.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C1=O | 5 | 89 | 44 | 5,442 | 2,043 | -132.83484 | 39.223 | 298.15 | 0.623 | 12.92 | -3.852 |
A.C.f.G.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 68 | 37 | 1,680 | 982 | -109.83315 | 9.405 | 298.15 | 0.834 | 11.047 | -3.294 |
MeN.C.MeA.A.G | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC1=O | 5 | 58 | 30 | 1,826 | 359 | -96.05301 | 25.81 | 298.15 | 0.426 | 11.4 | -3.399 |
I.Meq.Q.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 73 | 36 | 2,180 | 807 | -115.13907 | 34.67 | 298.15 | 0.49 | 10.805 | -3.222 |
F.Mec.I.Mec.p | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)N(C)C1=O | 5 | 81 | 40 | 6,169 | 2,482 | -122.51526 | 18.305 | 298.15 | 0.769 | 14.604 | -4.354 |
T.Mec.F.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 40 | 4,088 | 1,715 | -124.35033 | 15.3 | 298.15 | 0.518 | 13.559 | -4.043 |
Mef.Y.P.C.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 93 | 51 | 3,939 | 2,547 | -148.201 | 4.954 | 298.15 | 1.05 | 13.046 | -3.89 |
N.P.Q.S.N | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 38 | 56 | 56 | -121.52873 | 62.055 | 298.15 | 0.501 | 2.626 | -0.783 |
MeL.Mew.L.t.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 96 | 47 | 5,778 | 2,112 | -144.84275 | 39.517 | 298.15 | 0.582 | 14.027 | -4.182 |
W.P.P.S.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 84 | 46 | 793 | 587 | -136.29549 | 5.259 | 298.15 | 0.788 | 9.871 | -2.943 |
N.p.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 33 | 808 | 379 | -104.54909 | 17.894 | 298.15 | 0.373 | 9.031 | -2.693 |
P.MeV.F.f.S | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 84 | 43 | 1,394 | 349 | -128.64509 | 82.819 | 298.15 | 0.278 | 9.822 | -2.928 |
Mel.MeS.y.MeV.P | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 90 | 43 | 6,131 | 1,153 | -133.6662 | 21.079 | 298.15 | 0.501 | 14.561 | -4.341 |
C.S.p.p.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 67 | 34 | 1,453 | 652 | -108.33817 | 15.802 | 298.15 | 0.9 | 10.808 | -3.222 |
F.L.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 76 | 37 | 7,235 | 4,089 | -113.94415 | 11.662 | 298.15 | 0.914 | 14.462 | -4.312 |
L.MeG.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 78 | 35 | 3,744 | 427 | -110.63706 | 38.999 | 298.15 | 0.678 | 13.815 | -4.119 |
W.G.MeF.Meq.Meq | CN1C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 5 | 94 | 50 | 2,262 | 941 | -149.48792 | 41.847 | 298.15 | 0.493 | 11.304 | -3.37 |
P.L.N.MeW.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 46 | 1,838 | 856 | -139.92937 | 25.974 | 298.15 | 0.487 | 10.852 | -3.236 |
S.Y.Mes.t.P | C[C@H](O)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 39 | 1,650 | 843 | -122.79924 | 18.996 | 298.15 | 0.948 | 11.855 | -3.534 |
V.A.y.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 38 | 2,778 | 1,193 | -118.84458 | 26.39 | 298.15 | 0.531 | 12.805 | -3.818 |
MeL.S.A.W.W | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 91 | 48 | 4,149 | 2,310 | -141.97213 | 26.123 | 298.15 | 0.679 | 11.876 | -3.541 |
A.G.G.P.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 5 | 62 | 34 | 429 | 298 | -101.60045 | 58.677 | 298.15 | 0.827 | 6.013 | -1.793 |
S.Met.MeQ.P.W | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 86 | 45 | 2,509 | 1,117 | -138.38487 | 20.013 | 298.15 | 0.556 | 11.604 | -3.46 |
C.P.S.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 69 | 34 | 700 | 158 | -107.44253 | 22.562 | 298.15 | 0.787 | 9.727 | -2.9 |
C.A.F.T.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 66 | 35 | 704 | 269 | -109.41294 | 27.128 | 298.15 | 0.526 | 9.45 | -2.818 |
A.Mei.Mel.Mec.MeI | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1C | 5 | 90 | 39 | 8,435 | 1,122 | -124.38008 | 29.98 | 298.15 | 0.478 | 14.943 | -4.455 |
G.F.N.G.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 69 | 39 | 616 | 387 | -117.16104 | 40.96 | 298.15 | 1.099 | 8.208 | -2.447 |
G.G.Y.MeY.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 80 | 45 | 2,044 | 981 | -133.70703 | 8.179 | 298.15 | 0.862 | 12.956 | -3.863 |
L.W.V.N.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 43 | 2,290 | 1,038 | -132.17141 | 48.473 | 298.15 | 0.507 | 11.865 | -3.538 |
N.F.C.y.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 86 | 48 | 1,280 | 961 | -141.63314 | 13.366 | 298.15 | 0.74 | 10.345 | -3.084 |
L.s.W.P.f | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC1=O | 5 | 88 | 46 | 2,851 | 1,745 | -136.39064 | 12.081 | 298.15 | 0.935 | 12.553 | -3.743 |
T.L.L.Y.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 39 | 3,289 | 1,777 | -122.01114 | 11.078 | 298.15 | 0.622 | 13.511 | -4.028 |
V.T.W.F.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 45 | 2,755 | 1,356 | -134.3125 | 9.197 | 298.15 | 0.558 | 12.835 | -3.827 |
N.I.N.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 37 | 970 | 539 | -118.18891 | 31.973 | 298.15 | 0.692 | 8.952 | -2.669 |
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