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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 61 | 27 | 1,751 | 158 | -86.14249 | 43.101 | 298.15 | 0.463 | 12.781 | -3.811 |
P.W.S.P | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 34 | 214 | 209 | -101.31763 | 31.941 | 298.15 | 0.846 | 5.103 | -1.522 |
MeL.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 75 | 36 | 2,881 | 503 | -110.68928 | 65.779 | 298.15 | 0.421 | 12.532 | -3.737 |
F.A.W.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 44 | 999 | 553 | -124.12466 | 26.155 | 298.15 | 1.076 | 9.832 | -2.931 |
G.n.C.n | NC(=O)C[C@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 46 | 26 | 352 | 347 | -83.37494 | 12.96 | 298.15 | 0.782 | 6.68 | -1.992 |
Q.A.P.W | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 35 | 139 | 81 | -104.76072 | 35.603 | 298.15 | 0.761 | 6.785 | -2.023 |
MeG.G.P.W | CN1CC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 55 | 30 | 279 | 171 | -88.76029 | 17.373 | 298.15 | 0.931 | 8.78 | -2.618 |
Mef.Q.y.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 80 | 41 | 5,026 | 2,369 | -123.32452 | 11.389 | 298.15 | 0.838 | 13.434 | -4.005 |
L.C.Mev.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 4 | 73 | 36 | 4,284 | 1,850 | -108.84984 | 10.571 | 298.15 | 0.781 | 14.64 | -4.365 |
n.I.Mei.F.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 99 | 50 | 2,995 | 1,214 | -149.33121 | 34.603 | 298.15 | 0.519 | 11.488 | -3.425 |
N.Men.F.t.Men | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 82 | 44 | 1,669 | 643 | -137.42649 | 30.108 | 298.15 | 0.439 | 10.962 | -3.268 |
A.L.V.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 75 | 34 | 5,735 | 2,446 | -108.55749 | 12.441 | 298.15 | 0.671 | 14.406 | -4.295 |
G.N.Mey.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 88 | 47 | 2,813 | 1,476 | -140.7368 | 24.537 | 298.15 | 0.507 | 10.802 | -3.221 |
G.V.W.F.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 74 | 40 | 1,111 | 559 | -117.49684 | 44.254 | 298.15 | 0.766 | 9.409 | -2.805 |
i.S.MeW.MeW.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 5 | 95 | 50 | 5,788 | 2,930 | -148.38425 | 7.611 | 298.15 | 0.82 | 14.001 | -4.175 |
S.i.N.P.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 1,089 | 551 | -131.16448 | 24.441 | 298.15 | 0.79 | 9.809 | -2.924 |
F.N.A.MeN.Mes | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 75 | 40 | 1,299 | 414 | -124.59321 | 51.083 | 298.15 | 0.663 | 10.377 | -3.094 |
I.Y.G.V.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 37 | 2,795 | 1,342 | -115.67515 | 25.699 | 298.15 | 0.673 | 12.373 | -3.689 |
MeQ.Y.N.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 47 | 1,392 | 693 | -146.93784 | 36.524 | 298.15 | 0.594 | 10.611 | -3.164 |
V.A.Q.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 36 | 1,972 | 532 | -113.96961 | 63.872 | 298.15 | 0.273 | 11.797 | -3.517 |
A.Y.P.S.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 37 | 824 | 319 | -115.56707 | 12.25 | 298.15 | 0.532 | 10.086 | -3.007 |
Q.Mei.Mei.Q.Q | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 95 | 45 | 2,955 | 811 | -143.79908 | 4.377 | 298.15 | 0.147 | 13.02 | -3.882 |
C.Men.V.c.T | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)NC1=O | 5 | 69 | 35 | 2,951 | 1,564 | -112.86975 | 50.438 | 298.15 | 0.661 | 10.575 | -3.153 |
C.n.P.V.G | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 62 | 32 | 1,434 | 683 | -101.37926 | 9.537 | 298.15 | 0.848 | 11.07 | -3.301 |
T.F.C.S.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 39 | 710 | 377 | -122.24406 | 33.973 | 298.15 | 0.901 | 8.723 | -2.601 |
N.Q.L.G.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 77 | 39 | 1,272 | 499 | -124.8033 | 56.731 | 298.15 | 0.511 | 9.387 | -2.799 |
Mew.V.p.Y.s | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 89 | 47 | 2,981 | 1,521 | -140.46866 | 46.582 | 298.15 | 0.725 | 11.197 | -3.338 |
V.l.Q.T.Y | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 43 | 2,396 | 750 | -134.85 | 31.352 | 298.15 | 0.422 | 12.742 | -3.799 |
MeI.Y.S.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 49 | 3,700 | 1,414 | -147.80426 | 20.163 | 298.15 | 0.395 | 12.877 | -3.839 |
T.W.P.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 38 | 669 | 170 | -115.16994 | 39.423 | 298.15 | 0.479 | 9.848 | -2.936 |
T.Mec.T.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 85 | 43 | 1,902 | 642 | -132.99568 | 21.854 | 298.15 | 0.469 | 12.101 | -3.608 |
N.Q.Q.p.i | CC[C@@H](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](CC(N)=O)NC1=O | 5 | 81 | 41 | 971 | 462 | -130.13126 | 21.009 | 298.15 | 0.559 | 9.337 | -2.784 |
T.MeQ.S.Mel.MeL | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 89 | 41 | 4,441 | 891 | -132.60772 | 85.132 | 298.15 | 0.139 | 13.583 | -4.05 |
N.Q.A.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 64 | 33 | 236 | 100 | -105.64181 | 83.857 | 298.15 | 0.215 | 7.54 | -2.248 |
MeQ.N.T.W.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 53 | 1,310 | 764 | -158.13659 | 29.912 | 298.15 | 0.871 | 9.679 | -2.886 |
N.T.G.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 1,866 | 944 | -108.53147 | 28.587 | 298.15 | 0.632 | 10.652 | -3.176 |
t.Men.Mel.A.MeY | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 87 | 43 | 5,227 | 687 | -134.83932 | 20.929 | 298.15 | 0.4 | 14.713 | -4.387 |
t.S.MeC.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)N(C)C(=O)[C@H](CO)NC1=O | 5 | 90 | 48 | 6,053 | 3,185 | -145.61907 | 11.795 | 298.15 | 0.92 | 13.874 | -4.136 |
MeC.I.MeG.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 5 | 68 | 34 | 3,236 | 1,007 | -109.61585 | 21.879 | 298.15 | 0.65 | 12.471 | -3.718 |
P.Q.G.P.W | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 76 | 41 | 1,074 | 1,070 | -122.91942 | 3.862 | 298.15 | 1.078 | 10.077 | -3.005 |
W.V.L.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 46 | 5,450 | 2,809 | -137.41065 | 6.003 | 298.15 | 0.766 | 14.102 | -4.205 |
G.t.Q.MeV.P | CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 71 | 35 | 552 | 67 | -111.70097 | 83.403 | 298.15 | 0.223 | 9.273 | -2.765 |
f.A.Q.P.G | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 36 | 98 | 32 | -109.85963 | 42.635 | 298.15 | 0.365 | 6.477 | -1.931 |
T.N.V.F.a | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 38 | 1,647 | 667 | -118.10107 | 66.085 | 298.15 | 0.414 | 10.344 | -3.084 |
T.Y.S.W.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 47 | 1,060 | 646 | -143.27535 | 55.962 | 298.15 | 0.742 | 10.034 | -2.992 |
Q.Y.N.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 488 | 278 | -151.30509 | 26.314 | 298.15 | 0.713 | 8.598 | -2.564 |
T.C.S.A.F | 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](Cc2ccccc2)NC1=O | 5 | 66 | 35 | 834 | 391 | -109.41181 | 63.543 | 298.15 | 0.484 | 8.265 | -2.464 |
Mes.MeN.Mes.F.Mef | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]1Cc1ccccc1 | 5 | 88 | 46 | 3,464 | 860 | -140.21228 | 35.782 | 298.15 | 0.496 | 13.433 | -4.005 |
A.Y.I.N.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 74 | 38 | 3,280 | 1,137 | -118.10708 | 25.033 | 298.15 | 0.745 | 12.235 | -3.648 |
t.Meq.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)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 78 | 39 | 891 | 254 | -126.43906 | 58.812 | 298.15 | 0.345 | 9.724 | -2.899 |
Mes.Mei.N.Mel.N | CC[C@@H](C)[C@@H]1C(=O)N[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)[C@H](CO)C(=O)N1C | 5 | 86 | 41 | 7,322 | 2,492 | -131.86434 | 40.068 | 298.15 | 0.357 | 13.095 | -3.904 |
Y.Mev.I.i.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 95 | 45 | 5,651 | 1,627 | -140.27796 | 34.426 | 298.15 | 0.34 | 13.255 | -3.952 |
A.Y.N.T.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 43 | 1,843 | 1,043 | -130.72954 | 13.412 | 298.15 | 0.85 | 11.774 | -3.51 |
W.G.f.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 77 | 41 | 1,453 | 924 | -120.66225 | 16.977 | 298.15 | 0.634 | 10.583 | -3.155 |
A.Y.Mes.L.A | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 74 | 37 | 3,185 | 1,442 | -115.67633 | 24.789 | 298.15 | 0.653 | 12.469 | -3.718 |
I.MeN.Mef.C.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 77 | 39 | 2,573 | 457 | -120.44746 | 37.307 | 298.15 | 0.444 | 12.531 | -3.736 |
L.S.I.Q.V | CC[C@H](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](CCC(N)=O)NC1=O | 5 | 82 | 38 | 6,614 | 2,927 | -122.20569 | 8.45 | 298.15 | 0.832 | 14.168 | -4.224 |
T.F.T.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 44 | 2,346 | 860 | -133.72371 | 44.372 | 298.15 | 0.47 | 11.838 | -3.529 |
S.V.MeL.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 39 | 3,459 | 1,176 | -125.37389 | 28.892 | 298.15 | 0.363 | 12.763 | -3.805 |
MeT.F.Y.C.G | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 5 | 76 | 41 | 1,744 | 914 | -124.31256 | 15.536 | 298.15 | 0.582 | 11.495 | -3.427 |
T.Q.Y.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 78 | 40 | 2,762 | 820 | -125.3459 | 30.345 | 298.15 | 0.582 | 11.322 | -3.376 |
p.T.N.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 5 | 72 | 37 | 1,457 | 414 | -118.20411 | 33.859 | 298.15 | 0.676 | 10.368 | -3.091 |
I.MeG.T.Y.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C1=O | 5 | 75 | 38 | 1,643 | 539 | -119.73869 | 16.797 | 298.15 | 0.74 | 12.708 | -3.789 |
T.Q.P.t.W | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 44 | 688 | 292 | -135.23709 | 45.02 | 298.15 | 0.743 | 8.442 | -2.517 |
s.Y.t.p.W | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 5 | 84 | 46 | 2,955 | 2,273 | -138.19735 | 7.298 | 298.15 | 1.165 | 12.662 | -3.775 |
Y.T.MeS.V.T | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 40 | 3,275 | 1,011 | -126.97955 | 16.336 | 298.15 | 0.438 | 12.533 | -3.737 |
L.I.G.Q.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 86 | 42 | 2,272 | 552 | -130.77602 | 34.633 | 298.15 | 0.511 | 13.454 | -4.011 |
Q.V.G.I.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 69 | 33 | 2,618 | 987 | -105.47586 | 46.565 | 298.15 | 0.636 | 11.643 | -3.471 |
A.V.MeF.I.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 91 | 44 | 4,802 | 679 | -131.92344 | 22.692 | 298.15 | 0.552 | 15.035 | -4.483 |
W.C.f.MeL.G | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 84 | 44 | 4,160 | 2,677 | -130.24325 | 12.73 | 298.15 | 0.884 | 13.284 | -3.961 |
l.Mec.Mec.P.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 75 | 36 | 5,858 | 2,576 | -114.85769 | 26.117 | 298.15 | 0.744 | 13.215 | -3.94 |
Mey.I.a.MeC.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@@H](C)NC1=O | 5 | 81 | 40 | 5,297 | 1,531 | -123.34764 | 10.723 | 298.15 | 0.881 | 14.901 | -4.443 |
G.MeN.L.MeL.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 82 | 39 | 2,208 | 789 | -124.63664 | 39.081 | 298.15 | 0.334 | 12.658 | -3.774 |
I.I.Q.S.V | 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@@H](C)CC)NC1=O | 5 | 82 | 38 | 2,134 | 283 | -122.20794 | 57.921 | 298.15 | 0.333 | 13.238 | -3.947 |
T.Mey.C.A.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 70 | 37 | 2,264 | 901 | -115.83941 | 20.129 | 298.15 | 0.393 | 11.366 | -3.389 |
Y.Y.W.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 87 | 49 | 1,952 | 1,262 | -144.60489 | 5.978 | 298.15 | 0.836 | 12.263 | -3.656 |
MeI.G.MeC.MeQ.MeC | CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 77 | 37 | 2,130 | 135 | -118.28902 | 79.746 | 298.15 | 0.258 | 11.707 | -3.49 |
S.S.F.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 36 | 1,314 | 391 | -112.49596 | 58.758 | 298.15 | 0.469 | 9.852 | -2.937 |
Mef.n.S.S.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 5 | 73 | 39 | 575 | 273 | -121.14953 | 49.881 | 298.15 | 0.701 | 7.287 | -2.173 |
L.C.MeL.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 77 | 36 | 3,187 | 1,316 | -113.9608 | 20.587 | 298.15 | 0.595 | 12.501 | -3.727 |
V.F.MeF.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 42 | 3,870 | 681 | -125.59196 | 21.194 | 298.15 | 0.342 | 14.541 | -4.335 |
A.W.C.P.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 69 | 37 | 529 | 261 | -111.18138 | 41.771 | 298.15 | 0.642 | 7.446 | -2.22 |
C.Y.C.P.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 5 | 64 | 35 | 1,224 | 966 | -107.59098 | 8.289 | 298.15 | 1.057 | 9.869 | -2.942 |
Q.W.MeI.L.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 93 | 46 | 4,210 | 2,017 | -140.85318 | 19.286 | 298.15 | 0.492 | 12.838 | -3.828 |
A.MeF.F.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 88 | 43 | 4,900 | 1,158 | -128.75657 | 34.599 | 298.15 | 0.565 | 14.091 | -4.201 |
Y.A.G.Met.W | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 5 | 79 | 43 | 2,429 | 1,073 | -128.80934 | 8.043 | 298.15 | 0.463 | 11.797 | -3.517 |
A.N.Y.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 72 | 38 | 1,897 | 815 | -118.18905 | 21.847 | 298.15 | 0.883 | 11.481 | -3.423 |
L.L.P.Q.Meq | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 89 | 42 | 4,331 | 2,116 | -133.13124 | 46.647 | 298.15 | 0.249 | 13.146 | -3.92 |
Q.W.MeS.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 49 | 1,384 | 782 | -148.87029 | 21.418 | 298.15 | 0.811 | 10.14 | -3.023 |
MeA.N.Mef.W.MeA | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 46 | 3,765 | 1,064 | -136.65874 | 16.034 | 298.15 | 0.323 | 13.864 | -4.134 |
I.T.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 36 | 2,779 | 1,085 | -117.51053 | 47.027 | 298.15 | 0.303 | 11.658 | -3.476 |
Q.A.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 33 | 630 | 174 | -106.37829 | 34.404 | 298.15 | 0.191 | 10.232 | -3.051 |
S.V.C.F.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 34 | 2,241 | 1,160 | -105.34063 | 15.461 | 298.15 | 1.076 | 12.403 | -3.698 |
t.t.S.A.t | C[C@@H]1NC(=O)[C@H](CO)NC(=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 | 5 | 63 | 32 | 787 | 207 | -105.74497 | 48.128 | 298.15 | 0.355 | 10.157 | -3.028 |
Mey.S.P.MeS.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 77 | 41 | 1,216 | 453 | -128.39032 | 21.977 | 298.15 | 0.456 | 9.916 | -2.957 |
G.P.F.G.Y | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 69 | 38 | 557 | 333 | -112.82255 | 19.138 | 298.15 | 0.848 | 8.88 | -2.648 |
G.A.T.S.F | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 62 | 33 | 529 | 169 | -102.99957 | 73.826 | 298.15 | 0.383 | 7.51 | -2.239 |
G.MeQ.S.l.Y | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 1,637 | 734 | -125.3413 | 37.168 | 298.15 | 0.563 | 11.05 | -3.295 |
P.I.V.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 87 | 38 | 3,694 | 705 | -120.136 | 50.055 | 298.15 | 0.398 | 14.298 | -4.263 |
w.Y.S.S.S | O=C1N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 78 | 44 | 932 | 814 | -133.76769 | 13.057 | 298.15 | 0.813 | 8.146 | -2.429 |
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