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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.q.q.Men.F | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 5 | 88 | 47 | 623 | 246 | -146.19472 | 32.75 | 298.15 | 0.505 | 7.47 | -2.227 |
c.T.F.Q.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 39 | 1,002 | 614 | -121.42702 | 9.451 | 298.15 | 0.709 | 10.26 | -3.059 |
MeT.N.W.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 52 | 2,994 | 1,617 | -154.80656 | 42.095 | 298.15 | 0.514 | 11.846 | -3.532 |
G.Y.MeV.L.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 46 | 3,964 | 1,627 | -137.41059 | 37.771 | 298.15 | 0.592 | 12.078 | -3.601 |
L.n.S.Y.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 2,355 | 1,539 | -131.83368 | 9.291 | 298.15 | 0.8 | 11.975 | -3.57 |
i.V.Mef.MeV.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 42 | 6,121 | 1,176 | -129.7012 | 31.793 | 298.15 | 0.45 | 14.965 | -4.462 |
T.T.G.f.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 34 | 553 | 107 | -106.17127 | 70.74 | 298.15 | 0.37 | 8.987 | -2.679 |
G.A.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC1=O | 5 | 57 | 28 | 735 | 116 | -90.38152 | 48.299 | 298.15 | 0.311 | 11.383 | -3.394 |
Q.N.Mel.V.T | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 83 | 40 | 1,899 | 479 | -128.71218 | 33.624 | 298.15 | 0.314 | 12.65 | -3.771 |
MeL.n.i.F.I | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 44 | 5,623 | 1,551 | -136.19736 | 37.456 | 298.15 | 0.455 | 14.109 | -4.207 |
C.Mec.Q.Q.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 76 | 39 | 1,848 | 545 | -125.70194 | 21.629 | 298.15 | 0.845 | 12.013 | -3.582 |
A.L.F.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 85 | 41 | 3,866 | 1,942 | -126.69582 | 33.128 | 298.15 | 0.394 | 13.313 | -3.969 |
MeG.MeA.MeS.Q.Q | C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N1C | 5 | 71 | 36 | 1,200 | 383 | -116.03371 | 74.988 | 298.15 | 0.446 | 9.8 | -2.922 |
W.C.Mey.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 3,156 | 2,193 | -150.32205 | 26.683 | 298.15 | 0.508 | 10.945 | -3.263 |
N.I.A.Q.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 77 | 38 | 905 | 168 | -122.37615 | 57.588 | 298.15 | 0.226 | 11.635 | -3.469 |
V.Y.T.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 1,843 | 554 | -131.67875 | 47.699 | 298.15 | 0.458 | 11.266 | -3.359 |
Q.N.Q.F.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 262 | 164 | -135.51886 | 40.026 | 298.15 | 0.649 | 5.373 | -1.602 |
L.Q.I.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 43 | 2,834 | 896 | -137.46916 | 41.051 | 298.15 | 0.549 | 12.383 | -3.692 |
MeC.G.S.A.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 56 | 29 | 893 | 289 | -94.52056 | 22.949 | 298.15 | 0.529 | 10.642 | -3.173 |
Y.G.F.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 48 | 4,465 | 2,269 | -142.29594 | 14.389 | 298.15 | 0.786 | 14.326 | -4.271 |
A.S.T.P.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 59 | 30 | 673 | 225 | -96.60046 | 50.772 | 298.15 | 0.4 | 8.537 | -2.545 |
L.V.Q.V.Men | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 2,379 | 691 | -127.80919 | 43.311 | 298.15 | 0.367 | 12.619 | -3.762 |
I.G.f.F.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 80 | 41 | 2,237 | 1,042 | -121.41511 | 19.905 | 298.15 | 0.736 | 12.288 | -3.664 |
Q.W.Y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 46 | 1,137 | 651 | -137.57388 | 34.089 | 298.15 | 0.663 | 9.6 | -2.862 |
Q.Y.P.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 44 | 92 | 34 | -137.17021 | 26.8 | 298.15 | 0.34 | 7.314 | -2.181 |
C.W.T.P.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 40 | 1,039 | 769 | -121.65862 | 10.859 | 298.15 | 1.135 | 10.395 | -3.099 |
Y.C.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 60 | 33 | 1,992 | 1,379 | -102.26592 | 4.229 | 298.15 | 0.934 | 12.17 | -3.628 |
S.S.N.A.W | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 70 | 39 | 322 | 196 | -120.40117 | 26.914 | 298.15 | 0.677 | 7.058 | -2.104 |
L.I.p.Mes.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 86 | 41 | 3,927 | 1,503 | -126.42274 | 15.216 | 298.15 | 0.49 | 13.67 | -4.076 |
W.p.t.I.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 95 | 49 | 6,273 | 3,492 | -146.80355 | 12.237 | 298.15 | 0.95 | 13.736 | -4.095 |
F.F.T.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 81 | 44 | 2,308 | 1,211 | -128.70771 | 12.546 | 298.15 | 0.808 | 12.334 | -3.677 |
A.V.Q.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 38 | 2,243 | 689 | -121.47446 | 59.886 | 298.15 | 0.25 | 12.52 | -3.733 |
I.Y.I.V.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 89 | 42 | 4,081 | 1,339 | -131.51014 | 31.562 | 298.15 | 0.543 | 14 | -4.174 |
S.V.L.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 37 | 2,157 | 803 | -119.03959 | 68.888 | 298.15 | 0.137 | 12.063 | -3.597 |
C.P.L.A.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 68 | 34 | 1,639 | 680 | -107.71178 | 37.452 | 298.15 | 0.721 | 10.589 | -3.157 |
N.P.a.A.T | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 62 | 32 | 961 | 248 | -102.1999 | 14.265 | 298.15 | 0.468 | 10.199 | -3.041 |
L.T.A.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 79 | 36 | 5,966 | 1,794 | -116.61195 | 6.827 | 298.15 | 0.532 | 14.829 | -4.421 |
MeV.MeW.Y.N.Meq | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 101 | 53 | 3,013 | 1,388 | -159.90145 | 52.622 | 298.15 | 0.271 | 11.905 | -3.549 |
MeV.V.N.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 78 | 36 | 3,655 | 704 | -114.97635 | 49.409 | 298.15 | 0.307 | 12.914 | -3.85 |
MeC.V.Met.F.W | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 91 | 47 | 4,986 | 2,191 | -140.64528 | 13.922 | 298.15 | 0.41 | 12.562 | -3.745 |
Y.G.N.W.C | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 77 | 44 | 815 | 705 | -131.31701 | 11.241 | 298.15 | 1.068 | 9.3 | -2.773 |
P.W.L.Q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 94 | 49 | 2,284 | 1,310 | -145.15607 | 17.141 | 298.15 | 0.615 | 11.304 | -3.37 |
T.W.W.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 45 | 1,831 | 986 | -132.47687 | 18.462 | 298.15 | 0.509 | 11.289 | -3.366 |
MeA.Mes.W.V.Meq | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 87 | 44 | 2,071 | 653 | -135.33906 | 20.44 | 298.15 | 0.171 | 12.222 | -3.644 |
T.I.Q.Men.i | 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]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 41 | 1,612 | 259 | -131.88114 | 36.446 | 298.15 | 0.453 | 12.727 | -3.794 |
S.Y.T.A.S | 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](CO)NC1=O | 5 | 67 | 36 | 1,062 | 605 | -114.30509 | 32.117 | 298.15 | 0.607 | 8.654 | -2.58 |
A.N.Men.MeV.C | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 5 | 71 | 36 | 1,662 | 347 | -115.21651 | 60.825 | 298.15 | 0.476 | 10.431 | -3.11 |
Y.s.N.a.L | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 39 | 2,954 | 1,444 | -122.17354 | 4.895 | 298.15 | 0.991 | 12.067 | -3.598 |
A.F.I.n.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 77 | 39 | 4,785 | 1,823 | -121.26456 | 6.245 | 298.15 | 0.58 | 14.135 | -4.214 |
w.w.F.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 51 | 1,909 | 1,156 | -146.46465 | 15.224 | 298.15 | 0.502 | 11.161 | -3.328 |
MeY.A.G.MeL.MeY | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 87 | 44 | 5,158 | 873 | -133.73821 | 29.02 | 298.15 | 0.455 | 14.88 | -4.436 |
L.c.S.V.Mei | 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](CO)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 79 | 36 | 5,393 | 2,699 | -115.79071 | 67.344 | 298.15 | 0.362 | 13.389 | -3.992 |
P.T.T.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 34 | 1,426 | 362 | -109.35039 | 31.667 | 298.15 | 0.74 | 11.383 | -3.394 |
N.F.L.Mew.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 91 | 48 | 2,618 | 972 | -143.07659 | 15.373 | 298.15 | 0.534 | 12.197 | -3.637 |
P.T.l.L.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 38 | 6,113 | 2,251 | -121.04062 | 27.763 | 298.15 | 0.614 | 14.569 | -4.344 |
A.P.C.P.G | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 56 | 29 | 48 | 21 | -90.7062 | 76.037 | 298.15 | 0.242 | 3.538 | -1.055 |
S.A.Q.P.MeW | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 42 | 660 | 325 | -127.99815 | 31.322 | 298.15 | 0.627 | 8.77 | -2.615 |
V.S.G.MeG.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 55 | 28 | 1,587 | 526 | -90.45313 | 25.253 | 298.15 | 0.507 | 10.661 | -3.179 |
S.W.I.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 42 | 1,486 | 902 | -128.73177 | 24.087 | 298.15 | 0.708 | 11.246 | -3.353 |
Mef.T.C.A.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 65 | 34 | 2,618 | 856 | -105.3459 | 12.803 | 298.15 | 0.53 | 12.614 | -3.761 |
MeG.W.G.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O | 5 | 67 | 35 | 1,809 | 576 | -105.77269 | 39.978 | 298.15 | 0.916 | 11.44 | -3.411 |
G.Q.V.Y.MeG | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 71 | 37 | 1,125 | 562 | -114.94068 | 34.432 | 298.15 | 0.451 | 10.249 | -3.056 |
G.f.W.Meq.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CCC(N)=O | 5 | 95 | 53 | 2,314 | 1,463 | -152.95795 | 12.624 | 298.15 | 0.982 | 10.957 | -3.267 |
Y.MeF.MeG.F.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 96 | 49 | 6,097 | 1,447 | -144.5569 | 8.631 | 298.15 | 0.564 | 15.134 | -4.512 |
q.T.W.W.C | C[C@@H](O)[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](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 50 | 577 | 344 | -148.56062 | 15.916 | 298.15 | 0.943 | 8.995 | -2.682 |
F.N.Mew.Q.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 100 | 52 | 3,704 | 1,954 | -155.82618 | 43.793 | 298.15 | 0.476 | 12.166 | -3.627 |
Q.MeS.MeG.V.Y | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 78 | 40 | 2,533 | 644 | -125.34408 | 13.286 | 298.15 | 0.424 | 12.898 | -3.846 |
Q.Mec.V.N.Met | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 39 | 1,593 | 660 | -125.62092 | 42.69 | 298.15 | 0.593 | 10.497 | -3.13 |
P.C.N.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 43 | 1,164 | 586 | -130.3449 | 21.072 | 298.15 | 0.685 | 9.752 | -2.908 |
W.V.N.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 92 | 50 | 1,923 | 1,004 | -148.47299 | 21.545 | 298.15 | 0.623 | 11.683 | -3.483 |
S.S.C.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 62 | 31 | 1,167 | 389 | -100.85418 | 20.93 | 298.15 | 0.554 | 10.59 | -3.158 |
A.F.Mey.C.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 44 | 1,558 | 910 | -133.07726 | 12.8 | 298.15 | 0.508 | 9.914 | -2.956 |
P.MeS.I.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 82 | 41 | 2,907 | 917 | -126.3217 | 19.004 | 298.15 | 0.758 | 12.519 | -3.733 |
N.I.A.V.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 73 | 35 | 1,305 | 255 | -110.80194 | 32.785 | 298.15 | 0.357 | 12.553 | -3.743 |
G.W.F.F.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 95 | 54 | 1,864 | 1,452 | -151.84951 | 8.354 | 298.15 | 1.088 | 11.332 | -3.379 |
P.I.P.Met.MeG | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 35 | 3,226 | 414 | -110.51925 | 33.004 | 298.15 | 0.786 | 13.75 | -4.099 |
F.G.A.N.S | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 62 | 34 | 762 | 399 | -105.42421 | 17.458 | 298.15 | 0.493 | 8.677 | -2.587 |
V.I.Meq.Meq.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 99 | 48 | 4,674 | 942 | -149.93503 | 50.051 | 298.15 | 0.357 | 13.53 | -4.034 |
Q.I.C.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 1,693 | 1,083 | -121.35159 | 7.52 | 298.15 | 0.561 | 12.075 | -3.6 |
MeY.F.C.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 91 | 47 | 1,814 | 938 | -142.57747 | 20.947 | 298.15 | 0.424 | 11.07 | -3.301 |
L.L.C.W.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 97 | 50 | 6,052 | 3,880 | -147.48938 | 16.898 | 298.15 | 0.767 | 12.534 | -3.737 |
MeS.Mes.Mes.Y.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 80 | 41 | 5,400 | 2,374 | -131.02752 | 25.45 | 298.15 | 0.685 | 13.585 | -4.05 |
I.MeQ.MeQ.V.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 99 | 49 | 3,618 | 1,279 | -150.43763 | 48.756 | 298.15 | 0.347 | 12.992 | -3.873 |
F.N.P.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 41 | 211 | 133 | -124.8431 | 31.215 | 298.15 | 0.915 | 6.754 | -2.014 |
l.W.Q.T.S | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 44 | 1,320 | 517 | -136.24445 | 25.931 | 298.15 | 0.603 | 11.315 | -3.374 |
Mel.l.W.Men.T | CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 96 | 47 | 5,678 | 2,737 | -144.84069 | 67.313 | 298.15 | 0.266 | 13.41 | -3.998 |
Q.P.P.S.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 429 | 280 | -122.41778 | 32.829 | 298.15 | 0.715 | 5.986 | -1.785 |
S.Q.Q.Mes.Mes | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 5 | 73 | 38 | 662 | 308 | -124.16065 | 34.079 | 298.15 | 0.614 | 8.562 | -2.553 |
Q.S.V.C.T | CC(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](CS)NC1=O | 5 | 69 | 35 | 813 | 337 | -113.68873 | 43.136 | 298.15 | 0.527 | 9.83 | -2.931 |
V.Q.P.Q.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 581 | 165 | -126.96404 | 22.295 | 298.15 | 0.647 | 9.514 | -2.837 |
P.q.C.MeG.Men | CN1CC(=O)N(C)[C@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C1=O | 5 | 69 | 36 | 1,178 | 473 | -114.21755 | 38.792 | 298.15 | 0.676 | 8.511 | -2.537 |
F.MeC.L.N.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 39 | 2,456 | 1,161 | -120.44521 | 24.926 | 298.15 | 0.533 | 11.82 | -3.524 |
Men.Q.N.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 83 | 41 | 1,323 | 172 | -131.14074 | 71.554 | 298.15 | 0.245 | 11.214 | -3.344 |
G.S.Mec.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 62 | 31 | 2,480 | 1,238 | -100.84928 | 13.318 | 298.15 | 0.55 | 11.796 | -3.517 |
T.G.F.A.MeL | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N1C | 5 | 73 | 36 | 4,157 | 1,129 | -111.59913 | 59.045 | 298.15 | 0.482 | 12.37 | -3.688 |
A.W.A.P.MeV | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 77 | 39 | 1,281 | 205 | -117.43299 | 22.099 | 298.15 | 0.168 | 12.85 | -3.831 |
V.N.W.T.p | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 82 | 43 | 884 | 419 | -131.17069 | 39.668 | 298.15 | 0.471 | 9.96 | -2.969 |
L.P.N.P.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 487 | 157 | -113.03784 | 50.847 | 298.15 | 0.615 | 7.769 | -2.316 |
T.Mew.A.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 4,356 | 1,344 | -127.83212 | 1.071 | 298.15 | 0.643 | 13.349 | -3.98 |
A.N.P.V.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 71 | 36 | 961 | 280 | -114.13093 | 37.19 | 298.15 | 0.562 | 10.242 | -3.054 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.