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.I.P.W.Mec.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 104 | 51 | 3,377 | 1,485 | -156.58563 | 39.053 | 298.15 | 0.374 | 12.846 | -3.83 |
I.C.W.S.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 103 | 50 | 4,891 | 2,550 | -154.42116 | 22.026 | 298.15 | 0.474 | 12.137 | -3.619 |
t.t.t.S.C.n | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 78 | 41 | 941 | 463 | -134.65968 | 28.406 | 298.15 | 0.577 | 9.933 | -2.962 |
L.L.A.S.F.P | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 93 | 45 | 2,206 | 935 | -139.26366 | 63.693 | 298.15 | 0.314 | 12.585 | -3.752 |
MeW.q.Q.s.V.MeL | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 110 | 55 | 4,704 | 2,093 | -170.50707 | 55.013 | 298.15 | 0.359 | 13.35 | -3.98 |
W.MeT.N.C.N.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 104 | 58 | 851 | 405 | -174.21683 | 36.028 | 298.15 | 0.892 | 9.381 | -2.797 |
Q.Mew.C.P.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 58 | 2,413 | 1,536 | -173.04448 | 11.85 | 298.15 | 0.836 | 11.402 | -3.4 |
Q.T.L.W.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 99 | 51 | 1,829 | 585 | -158.66377 | 64.058 | 298.15 | 0.401 | 10.954 | -3.266 |
MeQ.G.N.Y.MeV.L | 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](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 100 | 50 | 1,389 | 370 | -156.43986 | 46.42 | 298.15 | 0.248 | 11.941 | -3.56 |
I.Meq.l.y.c.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 111 | 56 | 4,013 | 1,985 | -172.1566 | 45.075 | 298.15 | 0.356 | 12.519 | -3.732 |
Y.t.S.I.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 96 | 49 | 1,194 | 438 | -153.90414 | 27.697 | 298.15 | 0.553 | 11.089 | -3.306 |
C.N.T.Y.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 48 | 2,608 | 1,216 | -151.82677 | 30.225 | 298.15 | 0.541 | 11.911 | -3.551 |
Y.T.N.W.MeV.MeN | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=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)N1C | 6 | 109 | 58 | 4,578 | 1,655 | -176.80161 | 23.606 | 298.15 | 0.488 | 12.729 | -3.795 |
W.W.P.Q.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 58 | 1,445 | 807 | -171.06451 | 25.305 | 298.15 | 0.912 | 10.152 | -3.027 |
A.Y.T.A.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 69 | 37 | 474 | 187 | -115.84665 | 39.354 | 298.15 | 0.342 | 10.114 | -3.015 |
s.A.Q.Y.S.T | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 84 | 45 | 950 | 462 | -143.14404 | 12.15 | 298.15 | 0.583 | 10.005 | -2.983 |
L.N.MeF.I.V.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 47 | 3,439 | 881 | -145.8691 | 56.595 | 298.15 | 0.22 | 13.837 | -4.125 |
L.c.C.c.L.w | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 6 | 95 | 48 | 3,622 | 2,389 | -147.35829 | 11.26 | 298.15 | 0.893 | 12.826 | -3.824 |
Mef.F.MeT.MeT.Mef.MeC | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 114 | 58 | 8,399 | 2,382 | -174.18431 | 18.242 | 298.15 | 0.664 | 14.744 | -4.396 |
I.P.P.F.T.w | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 105 | 54 | 3,775 | 2,111 | -160.88801 | 19.144 | 298.15 | 0.664 | 12.565 | -3.746 |
T.L.V.Y.N.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 53 | 2,638 | 812 | -162.5736 | 33.302 | 298.15 | 0.466 | 12.155 | -3.624 |
MeI.A.S.F.Q.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 91 | 46 | 1,824 | 358 | -143.67705 | 37.523 | 298.15 | 0.429 | 11.907 | -3.55 |
P.Q.W.P.A.Y | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 54 | 1,545 | 1,104 | -161.05746 | 12.743 | 298.15 | 0.79 | 10.606 | -3.162 |
S.F.L.P.P.T | CC(C)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]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 92 | 46 | 2,265 | 924 | -142.32356 | 31.372 | 298.15 | 0.68 | 11.452 | -3.414 |
F.F.G.I.F.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 110 | 59 | 2,122 | 458 | -169.61363 | 18.359 | 298.15 | 0.689 | 13.931 | -4.154 |
P.A.Mel.C.Q.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 6 | 96 | 45 | 5,960 | 2,554 | -142.71673 | 9.135 | 298.15 | 0.948 | 13.757 | -4.102 |
c.G.W.p.Mey.c | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 91 | 50 | 2,018 | 1,429 | -149.39622 | 9.555 | 298.15 | 1.014 | 10.815 | -3.225 |
T.P.Q.MeV.MeV.Mel | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 6 | 105 | 48 | 5,628 | 1,431 | -153.02989 | 58.343 | 298.15 | 0.466 | 13.778 | -4.108 |
L.l.C.Y.l.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 106 | 51 | 5,748 | 2,688 | -159.53364 | 63.456 | 298.15 | 0.231 | 13.761 | -4.103 |
V.Y.V.p.C.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 89 | 45 | 1,679 | 892 | -140.25477 | 16.587 | 298.15 | 0.876 | 12.006 | -3.58 |
G.F.V.MeG.Mes.Mes | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)CN(C)C1=O | 6 | 81 | 41 | 2,573 | 543 | -128.49039 | 42.178 | 298.15 | 0.555 | 12.954 | -3.862 |
MeV.V.Men.C.T.MeV | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 96 | 45 | 3,719 | 909 | -144.62088 | 57.987 | 298.15 | 0.384 | 12.423 | -3.704 |
C.F.P.C.MeN.N | CN1C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 6 | 87 | 47 | 1,008 | 581 | -145.17831 | 18.429 | 298.15 | 0.748 | 9.063 | -2.702 |
F.N.S.W.Mei.MeN | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 108 | 57 | 1,746 | 468 | -172.71937 | 63.282 | 298.15 | 0.334 | 10.679 | -3.184 |
F.I.P.N.Q.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 107 | 55 | 2,877 | 1,277 | -166.24401 | 30.141 | 298.15 | 0.781 | 10.945 | -3.263 |
Y.P.Q.Q.MeV.MeY | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 112 | 58 | 4,325 | 1,552 | -177.55898 | 18.196 | 298.15 | 0.622 | 13.874 | -4.136 |
C.P.V.W.P.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 50 | 391 | 180 | -151.67247 | 43.035 | 298.15 | 0.606 | 8.068 | -2.405 |
t.G.t.W.V.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 89 | 47 | 721 | 166 | -145.91658 | 56.505 | 298.15 | 0.22 | 10.132 | -3.021 |
Y.T.t.Mei.W.P | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 6 | 109 | 56 | 3,813 | 1,048 | -170.0406 | 13.085 | 298.15 | 0.545 | 13.857 | -4.132 |
C.MeY.V.Y.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 108 | 54 | 5,876 | 2,430 | -166.55943 | 9.922 | 298.15 | 0.819 | 15.097 | -4.501 |
F.A.V.N.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 100 | 51 | 2,607 | 793 | -155.33898 | 49.515 | 298.15 | 0.303 | 13.327 | -3.974 |
I.I.G.Y.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 104 | 48 | 4,852 | 1,458 | -149.77969 | 71.796 | 298.15 | 0.142 | 15.164 | -4.521 |
Y.F.Y.W.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 119 | 64 | 3,230 | 1,652 | -186.26367 | 15.549 | 298.15 | 0.79 | 12.567 | -3.747 |
MeV.MeN.Mes.Mes.c.W | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 99 | 51 | 3,208 | 1,276 | -158.64135 | 31.539 | 298.15 | 0.58 | 12.214 | -3.642 |
I.T.i.P.W.C | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 50 | 5,083 | 3,206 | -153.41901 | 18.719 | 298.15 | 0.909 | 13.184 | -3.931 |
MeA.P.P.P.MeI.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 96 | 44 | 4,762 | 799 | -137.28007 | 26.866 | 298.15 | 0.584 | 14.873 | -4.434 |
G.S.F.P.Meq.MeY | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CCC(N)=O | 6 | 96 | 51 | 3,322 | 1,806 | -155.21379 | 13.007 | 298.15 | 0.771 | 11.731 | -3.498 |
MeF.Mew.Q.N.T.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](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 112 | 60 | 1,225 | 344 | -182.3972 | 13.692 | 298.15 | 0.471 | 12.072 | -3.599 |
A.T.Q.T.T.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 83 | 43 | 1,235 | 352 | -140.17993 | 70.64 | 298.15 | 0.369 | 9.958 | -2.969 |
F.Mef.Q.Y.Men.P | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 6 | 112 | 60 | 1,486 | 602 | -178.87725 | 44.717 | 298.15 | 0.406 | 9.646 | -2.876 |
I.N.Mef.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 48 | 2,108 | 492 | -148.02295 | 76.377 | 298.15 | 0.107 | 12.792 | -3.814 |
F.L.F.MeT.T.C | CC(C)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]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 101 | 51 | 3,546 | 1,248 | -156.14034 | 45.215 | 298.15 | 0.401 | 12.841 | -3.829 |
Q.A.C.V.A.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 75 | 38 | 567 | 146 | -122.4598 | 30.069 | 298.15 | 0.297 | 10.806 | -3.222 |
V.Q.Y.V.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 107 | 54 | 3,423 | 204 | -165.75633 | 22.675 | 298.15 | 0.684 | 14.357 | -4.281 |
A.P.F.W.N.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 103 | 57 | 1,875 | 1,162 | -167.45307 | 21.165 | 298.15 | 0.957 | 11.039 | -3.291 |
G.F.C.S.F.MeS | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1CO | 6 | 83 | 45 | 2,030 | 1,225 | -137.13055 | 4.063 | 298.15 | 1.05 | 12.636 | -3.767 |
P.Q.A.L.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 51 | 3,648 | 1,158 | -155.77431 | 38.598 | 298.15 | 0.453 | 12.085 | -3.603 |
G.T.C.Q.MeT.W | C[C@@H](O)[C@@H]1NC(=O)CNC(=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](CS)NC1=O | 6 | 90 | 48 | 1,171 | 615 | -149.15703 | 18.177 | 298.15 | 0.524 | 11.088 | -3.306 |
MeV.C.S.V.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 90 | 42 | 2,695 | 1,060 | -133.94604 | 54.677 | 298.15 | 0.425 | 11.955 | -3.565 |
N.N.MeV.V.Y.W | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 57 | 3,799 | 1,196 | -172.74012 | 11.272 | 298.15 | 0.386 | 13.5 | -4.025 |
A.Mef.W.C.C.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 99 | 54 | 2,412 | 1,358 | -158.04985 | 13.71 | 298.15 | 0.86 | 11.762 | -3.507 |
A.V.S.y.G.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 75 | 39 | 1,825 | 556 | -122.18158 | 25.268 | 298.15 | 0.59 | 10.935 | -3.26 |
S.G.F.V.N.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 79 | 42 | 1,119 | 676 | -131.00861 | 25.61 | 298.15 | 0.686 | 9.766 | -2.912 |
Y.L.Met.C.T.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 96 | 48 | 4,863 | 1,886 | -150.6543 | 15.864 | 298.15 | 0.676 | 12.853 | -3.832 |
T.V.Mel.C.MeV.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 104 | 46 | 7,294 | 3,066 | -147.62996 | 48.901 | 298.15 | 0.445 | 14.452 | -4.309 |
A.P.Mew.s.W.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 100 | 55 | 2,056 | 1,210 | -163.46211 | 26.779 | 298.15 | 0.942 | 10.14 | -3.023 |
MeN.MeN.S.P.MeV.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 6 | 97 | 47 | 3,305 | 383 | -150.01326 | 43.477 | 298.15 | 0.523 | 12.984 | -3.871 |
a.N.a.L.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 6 | 83 | 40 | 3,446 | 1,136 | -128.71326 | 18.142 | 298.15 | 0.618 | 12.883 | -3.841 |
MeF.W.T.P.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 99 | 53 | 3,604 | 1,656 | -158.88974 | 16.123 | 298.15 | 0.784 | 13.314 | -3.97 |
C.MeF.N.Mel.S.P | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 95 | 48 | 2,394 | 396 | -149.0049 | 50.885 | 298.15 | 0.465 | 11.241 | -3.352 |
Meq.T.I.MeF.F.A | 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](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 106 | 53 | 3,609 | 1,072 | -161.65674 | 37.046 | 298.15 | 0.531 | 13.043 | -3.889 |
T.L.Mev.MeF.Q.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](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 106 | 51 | 3,893 | 377 | -160.33886 | 42.673 | 298.15 | 0.342 | 12.93 | -3.855 |
L.L.P.Y.G.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 87 | 43 | 1,977 | 679 | -132.93852 | 48.535 | 298.15 | 0.473 | 11.372 | -3.39 |
N.T.Y.MeA.T.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]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 49 | 1,707 | 741 | -155.07636 | 29.5 | 298.15 | 0.167 | 11.711 | -3.492 |
MeN.MeT.T.A.G.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](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 79 | 40 | 866 | 113 | -130.51734 | 77.996 | 298.15 | 0.299 | 10.43 | -3.11 |
N.q.V.W.V.MeG | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 50 | 2,785 | 769 | -153.78081 | 19.616 | 298.15 | 0.595 | 12.872 | -3.838 |
A.F.N.F.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 90 | 47 | 1,803 | 422 | -141.75707 | 36.247 | 298.15 | 0.486 | 12.244 | -3.651 |
N.A.N.S.S.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 71 | 39 | 569 | 470 | -127.49686 | 25.726 | 298.15 | 0.758 | 7.42 | -2.212 |
Y.S.Q.P.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 92 | 47 | 1,822 | 539 | -146.6725 | 24.793 | 298.15 | 0.707 | 11.74 | -3.5 |
Meq.A.A.Q.C.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 46 | 1,329 | 644 | -142.94678 | 48.52 | 298.15 | 0.487 | 9.888 | -2.948 |
C.A.Q.C.N.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 74 | 40 | 495 | 323 | -129.03219 | 23.862 | 298.15 | 1.135 | 8.832 | -2.633 |
T.C.Q.A.G.f | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 79 | 42 | 1,187 | 489 | -131.01572 | 17.972 | 298.15 | 0.713 | 10.734 | -3.2 |
A.Y.P.G.P.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 76 | 40 | 741 | 265 | -122.42826 | 15.097 | 298.15 | 0.396 | 10.175 | -3.034 |
S.MeT.F.A.MeT.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 94 | 46 | 3,057 | 1,422 | -145.2334 | 22.655 | 298.15 | 0.441 | 13.612 | -4.058 |
C.N.L.F.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 90 | 45 | 1,578 | 535 | -139.61771 | 53.495 | 298.15 | 0.307 | 11.165 | -3.329 |
V.A.Mec.Mel.G.Q | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CS)C(=O)N1C | 6 | 86 | 41 | 3,879 | 1,373 | -131.05674 | 39.199 | 298.15 | 0.304 | 12.648 | -3.771 |
L.MeI.W.W.MeI.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 131 | 65 | 9,837 | 2,969 | -190.96526 | 39.15 | 298.15 | 0.453 | 13.982 | -4.169 |
N.V.Q.N.Mev.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 96 | 47 | 2,311 | 226 | -150.31206 | 15.768 | 298.15 | 0.304 | 13.896 | -4.143 |
I.P.V.P.T.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 43 | 1,862 | 266 | -135.02197 | 45.907 | 298.15 | 0.527 | 12.273 | -3.659 |
P.q.T.I.V.L | 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](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 99 | 46 | 3,347 | 1,007 | -146.71299 | 71.872 | 298.15 | 0.207 | 13.333 | -3.975 |
P.V.P.Y.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 95 | 47 | 3,346 | 1,493 | -145.49197 | 16.678 | 298.15 | 0.616 | 12.942 | -3.859 |
Q.L.MeV.T.V.Met | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 102 | 47 | 2,999 | 675 | -151.78219 | 49.863 | 298.15 | 0.26 | 12.779 | -3.81 |
Men.I.S.Mei.P.Q | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 100 | 48 | 1,708 | 326 | -153.20027 | 28.833 | 298.15 | 0.515 | 12.393 | -3.695 |
G.F.w.MeV.C.A | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 91 | 48 | 2,442 | 1,187 | -143.08039 | 21.184 | 298.15 | 0.531 | 12.379 | -3.691 |
I.L.V.Mew.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 121 | 58 | 6,926 | 2,280 | -175.58466 | 21.458 | 298.15 | 0.479 | 14.184 | -4.229 |
F.S.s.Q.V.s | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 6 | 86 | 45 | 957 | 721 | -142.22638 | 42.901 | 298.15 | 0.861 | 8.931 | -2.663 |
A.V.W.S.W.MeN | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 102 | 55 | 1,143 | 363 | -164.47692 | 65.048 | 298.15 | 0.311 | 10.389 | -3.098 |
w.i.i.N.C.p | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 6 | 101 | 51 | 3,575 | 1,419 | -155.85131 | 28.469 | 298.15 | 0.708 | 11.924 | -3.555 |
G.A.G.Mei.S.MeN | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 6 | 74 | 37 | 1,201 | 272 | -119.20452 | 33.693 | 298.15 | 0.283 | 11.838 | -3.53 |
L.P.Mei.Q.w.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 117 | 59 | 4,626 | 1,904 | -177.90838 | 49.423 | 298.15 | 0.39 | 13.437 | -4.006 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.