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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
l.W.L.L.Mes.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 112 | 54 | 5,207 | 2,124 | -167.18055 | 64.506 | 298.15 | 0.329 | 13.531 | -4.034 |
G.W.A.I.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 49 | 1,187 | 477 | -147.07059 | 34.449 | 298.15 | 0.322 | 11.152 | -3.325 |
Met.F.Mel.MeV.MeV.S | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 108 | 50 | 3,555 | 488 | -157.00081 | 78.658 | 298.15 | 0.074 | 14.299 | -4.263 |
W.I.L.Mey.W.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 130 | 68 | 5,836 | 3,038 | -197.2678 | 42.531 | 298.15 | 0.406 | 12.982 | -3.871 |
V.A.I.S.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 6 | 94 | 42 | 5,566 | 1,919 | -134.88092 | 28.243 | 298.15 | 0.602 | 13.352 | -3.981 |
MeC.MeC.Mew.MeQ.W.P | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 113 | 60 | 4,597 | 2,228 | -178.54548 | 20.983 | 298.15 | 0.627 | 12.672 | -3.778 |
N.Q.s.C.p.Q | 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](CS)NC(=O)[C@@H](CO)NC1=O | 6 | 84 | 45 | 338 | 338 | -143.94954 | 11.686 | 298.15 | 0.94 | 7.415 | -2.211 |
S.I.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@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 45 | 2,577 | 1,436 | -142.07524 | 23.98 | 298.15 | 0.702 | 12.06 | -3.596 |
N.Q.F.W.I.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 116 | 59 | 3,330 | 682 | -178.16384 | 58.259 | 298.15 | 0.274 | 12.269 | -3.658 |
P.L.F.V.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 95 | 45 | 4,398 | 961 | -138.36338 | 10.424 | 298.15 | 0.551 | 15.383 | -4.587 |
Q.S.a.MeF.Y.Men | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 99 | 53 | 1,061 | 354 | -162.73045 | 49.205 | 298.15 | 0.343 | 10.28 | -3.065 |
V.L.N.W.C.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 108 | 57 | 2,502 | 886 | -169.99282 | 34.187 | 298.15 | 0.455 | 12.478 | -3.72 |
L.G.I.I.MeI.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 96 | 42 | 5,763 | 936 | -133.97993 | 23.31 | 298.15 | 0.386 | 15.334 | -4.572 |
l.p.a.T.T.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C1=O | 6 | 95 | 48 | 1,445 | 327 | -147.91449 | 64.727 | 298.15 | 0.468 | 10.563 | -3.149 |
Y.MeG.Meq.W.MeW.MeG | CN1CC(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 6 | 112 | 61 | 4,778 | 1,804 | -179.3718 | 47.418 | 298.15 | 0.468 | 11.818 | -3.523 |
W.Q.N.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 109 | 58 | 2,418 | 959 | -176.80901 | 17.799 | 298.15 | 0.709 | 13.12 | -3.912 |
W.W.L.T.L.F | CC(C)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](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 120 | 62 | 5,836 | 2,456 | -182.37153 | 54.505 | 298.15 | 0.296 | 13.522 | -4.031 |
I.G.Q.S.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 92 | 48 | 1,122 | 538 | -147.1621 | 31.703 | 298.15 | 0.766 | 9.214 | -2.747 |
Y.Met.L.s.V.MeG | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC1=O | 6 | 94 | 46 | 3,214 | 1,142 | -145.24555 | 26.191 | 298.15 | 0.714 | 12.843 | -3.829 |
Mew.MeY.V.MeC.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 119 | 58 | 10,621 | 4,654 | -175.65896 | 27.087 | 298.15 | 0.806 | 14.15 | -4.219 |
W.C.MeY.V.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 54 | 3,437 | 1,297 | -163.89774 | 25.728 | 298.15 | 0.448 | 12.477 | -3.72 |
S.P.p.W.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 106 | 56 | 3,403 | 2,440 | -165.45967 | 7.529 | 298.15 | 0.939 | 12.647 | -3.771 |
MeC.MeT.Mey.Y.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 6 | 97 | 51 | 2,503 | 931 | -157.13652 | 32.514 | 298.15 | 0.593 | 12.125 | -3.615 |
l.W.F.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 103 | 53 | 3,414 | 843 | -158.99961 | 35.684 | 298.15 | 0.4 | 12.531 | -3.736 |
T.Mel.L.G.P.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 95 | 43 | 3,602 | 1,703 | -137.04112 | 72.525 | 298.15 | 0.172 | 12.552 | -3.742 |
G.S.W.Q.A.Y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 50 | 467 | 235 | -151.30892 | 46.105 | 298.15 | 0.754 | 8.166 | -2.435 |
L.T.I.Y.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 51 | 4,610 | 1,456 | -160.34903 | 21.481 | 298.15 | 0.635 | 14.911 | -4.446 |
A.I.Q.I.A.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 42 | 3,554 | 1,323 | -133.13266 | 66.302 | 298.15 | 0.279 | 12.509 | -3.73 |
F.G.C.V.W.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 92 | 49 | 998 | 406 | -145.2424 | 15.091 | 298.15 | 0.443 | 9.813 | -2.926 |
C.V.q.I.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 103 | 50 | 3,394 | 1,890 | -156.36345 | 63.256 | 298.15 | 0.374 | 12.915 | -3.851 |
W.MeA.F.W.t.W | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 119 | 66 | 2,527 | 1,316 | -189.16978 | 34.274 | 298.15 | 0.499 | 11.445 | -3.412 |
G.S.n.A.A.MeG | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CN(C)C(=O)[C@H](C)NC1=O | 6 | 62 | 33 | 265 | 30 | -106.54639 | 54.604 | 298.15 | 0.119 | 8.15 | -2.43 |
N.A.V.A.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 83 | 40 | 2,073 | 456 | -128.71496 | 10.597 | 298.15 | 0.239 | 13.745 | -4.098 |
Q.L.T.MeC.MeC.Men | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 95 | 47 | 1,876 | 249 | -151.20118 | 65.099 | 298.15 | 0.246 | 12.343 | -3.68 |
W.N.I.V.T.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 49 | 1,531 | 221 | -151.35435 | 29.059 | 298.15 | 0.336 | 11.993 | -3.576 |
P.G.P.Q.l.A | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 81 | 40 | 432 | 93 | -125.79767 | 33.611 | 298.15 | 0.46 | 10.255 | -3.058 |
MeF.W.Mev.W.F.MeN | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 127 | 68 | 3,853 | 831 | -196.51835 | 41.434 | 298.15 | 0.339 | 13.412 | -3.999 |
L.W.G.Q.Q.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 91 | 48 | 1,370 | 544 | -147.44068 | 8.185 | 298.15 | 0.479 | 10.941 | -3.262 |
p.P.C.W.V.Mel | CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 101 | 50 | 4,553 | 1,874 | -151.50851 | 8.415 | 298.15 | 0.635 | 13.633 | -4.065 |
P.MeS.Q.MeN.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 89 | 46 | 889 | 363 | -147.02704 | 70.778 | 298.15 | 0.406 | 8.591 | -2.561 |
V.MeF.S.Q.V.MeS | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C1=O | 6 | 97 | 48 | 2,248 | 574 | -150.83043 | 47.648 | 298.15 | 0.396 | 12.482 | -3.721 |
N.C.G.Q.N.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 70 | 39 | 139 | 139 | -125.05244 | 42.472 | 298.15 | 0.852 | 4.558 | -1.359 |
N.F.Q.L.P.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 49 | 1,489 | 564 | -152.25526 | 23.554 | 298.15 | 0.815 | 11.343 | -3.382 |
MeN.c.W.T.Mei.MeG | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 98 | 50 | 4,079 | 995 | -154.58868 | 39.18 | 298.15 | 0.575 | 12.67 | -3.778 |
Q.N.c.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 49 | 2,574 | 1,923 | -153.43626 | 7.776 | 298.15 | 0.771 | 12.024 | -3.585 |
W.S.Mev.Q.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 56 | 3,011 | 618 | -170.312 | 46.738 | 298.15 | 0.355 | 11.495 | -3.427 |
MeL.T.Y.Q.S.F | CC(C)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](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 105 | 54 | 2,898 | 1,094 | -166.63221 | 27.113 | 298.15 | 0.623 | 12.282 | -3.662 |
MeQ.A.L.w.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 52 | 2,305 | 1,160 | -160.19381 | 31.284 | 298.15 | 0.5 | 12.391 | -3.694 |
Q.F.G.y.a.T | C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 89 | 48 | 746 | 265 | -146.73874 | 26.133 | 298.15 | 0.502 | 10.298 | -3.07 |
L.Mec.V.C.N.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 88 | 43 | 3,367 | 1,370 | -136.46444 | 7.911 | 298.15 | 0.585 | 13.14 | -3.918 |
N.S.Y.W.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 110 | 60 | 2,193 | 897 | -179.77506 | 12.375 | 298.15 | 0.744 | 11.575 | -3.451 |
Mev.t.S.I.I.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(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 93 | 43 | 1,975 | 483 | -139.84413 | 44.741 | 298.15 | 0.31 | 13.113 | -3.91 |
W.N.Y.s.V.Mew | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 113 | 62 | 2,231 | 968 | -183.44043 | 21.951 | 298.15 | 0.568 | 11.528 | -3.437 |
Y.T.Q.C.C.Y | C[C@@H](O)[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)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 52 | 1,755 | 1,111 | -160.46908 | 8.731 | 298.15 | 0.797 | 11.371 | -3.39 |
V.Men.S.P.N.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 96 | 51 | 1,783 | 1,134 | -156.82623 | 21.54 | 298.15 | 0.739 | 11.665 | -3.478 |
F.I.T.T.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 88 | 44 | 2,656 | 1,239 | -138.08471 | 33.83 | 298.15 | 0.582 | 11.703 | -3.489 |
P.T.V.C.V.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 81 | 39 | 2,643 | 896 | -124.4532 | 12.712 | 298.15 | 0.567 | 13.048 | -3.89 |
I.Mes.T.Q.W.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 99 | 51 | 2,313 | 623 | -158.65628 | 24.496 | 298.15 | 0.592 | 12.318 | -3.673 |
Q.G.F.W.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 54 | 1,251 | 397 | -162.33447 | 13.958 | 298.15 | 0.757 | 12.189 | -3.634 |
G.N.G.T.A.Mec | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CS)N(C)C1=O | 6 | 66 | 35 | 898 | 333 | -112.95506 | 35.618 | 298.15 | 0.468 | 9.932 | -2.961 |
L.N.G.f.F.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 6 | 87 | 46 | 926 | 259 | -138.58684 | 16.303 | 298.15 | 0.48 | 12.326 | -3.675 |
MeT.Mes.MeN.n.W.MeN | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 6 | 103 | 55 | 3,820 | 1,280 | -171.5585 | 44.234 | 298.15 | 0.391 | 12.322 | -3.674 |
P.P.S.P.V.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 86 | 43 | 1,158 | 526 | -135.19047 | 32.888 | 298.15 | 0.838 | 9.383 | -2.797 |
n.S.N.t.T.F | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 47 | 398 | 182 | -148.73424 | 41.987 | 298.15 | 0.529 | 9.234 | -2.753 |
L.t.t.Q.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 100 | 48 | 4,935 | 1,457 | -155.11654 | 34.279 | 298.15 | 0.504 | 12.898 | -3.845 |
S.f.I.MeL.l.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O | 6 | 111 | 53 | 4,220 | 1,586 | -161.49605 | 63.032 | 298.15 | 0.287 | 13.892 | -4.142 |
MeN.MeN.MeN.N.P.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CC(N)=O | 6 | 93 | 50 | 627 | 97 | -159.12526 | 68.539 | 298.15 | 0.449 | 8.804 | -2.625 |
T.MeT.S.N.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 86 | 44 | 892 | 207 | -143.34057 | 26.835 | 298.15 | 0.142 | 11.473 | -3.421 |
Q.I.G.Met.MeC.MeN | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)CNC1=O | 6 | 91 | 45 | 1,629 | 418 | -144.78534 | 81.689 | 298.15 | 0.254 | 10.88 | -3.244 |
N.MeS.a.a.V.P | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 78 | 39 | 1,673 | 207 | -124.53459 | 26.383 | 298.15 | 0.346 | 12.273 | -3.659 |
F.C.P.V.N.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 48 | 1,003 | 213 | -148.27604 | 43.519 | 298.15 | 0.709 | 9.77 | -2.913 |
MeW.C.A.MeW.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 108 | 56 | 3,428 | 1,180 | -167.56057 | 12.329 | 298.15 | 0.644 | 13.584 | -4.05 |
W.Mei.MeC.P.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 6 | 107 | 52 | 10,400 | 4,434 | -159.74013 | 7.48 | 298.15 | 0.697 | 14.431 | -4.303 |
L.MeF.MeF.p.Mes.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 104 | 52 | 5,690 | 1,891 | -158.20223 | 29.328 | 298.15 | 0.703 | 13.495 | -4.023 |
A.A.Mef.MeL.p.Mes | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 6 | 93 | 45 | 6,131 | 1,162 | -139.2554 | 19.687 | 298.15 | 0.663 | 14.41 | -4.296 |
S.W.P.V.t.MeT | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 96 | 49 | 1,960 | 648 | -151.97106 | 39.439 | 298.15 | 0.518 | 11.309 | -3.372 |
Met.Q.C.C.q.W | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)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 | 6 | 97 | 52 | 746 | 304 | -161.17201 | 30.556 | 298.15 | 0.614 | 8.774 | -2.616 |
f.S.P.I.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 54 | 2,627 | 1,360 | -161.88967 | 24.066 | 298.15 | 0.418 | 13.164 | -3.925 |
G.C.Mew.G.Q.Meq | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]1CCC(N)=O | 6 | 89 | 48 | 656 | 279 | -147.5174 | 29.201 | 298.15 | 0.713 | 9.198 | -2.742 |
F.C.MeW.P.Mef.C | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 6 | 106 | 57 | 3,025 | 1,580 | -166.53893 | 3.699 | 298.15 | 0.629 | 12.524 | -3.734 |
Q.G.P.C.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 66 | 35 | 286 | 193 | -111.05099 | 47.925 | 298.15 | 0.661 | 5.859 | -1.747 |
N.A.T.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 71 | 36 | 488 | 77 | -116.04916 | 91.854 | 298.15 | 0.091 | 10.711 | -3.193 |
i.q.Q.T.C.Q | CC[C@@H](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](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 95 | 48 | 2,207 | 834 | -154.46152 | 19.9 | 298.15 | 0.431 | 11.2 | -3.339 |
Men.Y.MeI.Y.Mei.q | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 120 | 60 | 4,807 | 1,914 | -184.90243 | 55.552 | 298.15 | 0.217 | 13.728 | -4.093 |
N.MeT.N.f.MeT.f | C[C@@H](O)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 102 | 54 | 2,588 | 805 | -165.88355 | 36.342 | 298.15 | 0.6 | 12.364 | -3.686 |
A.S.MeW.A.N.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 6 | 83 | 45 | 2,246 | 926 | -138.75392 | 18.631 | 298.15 | 0.865 | 12.184 | -3.633 |
L.N.F.F.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 107 | 57 | 3,059 | 679 | -167.55844 | 17.257 | 298.15 | 0.533 | 14.075 | -4.196 |
W.F.G.Mes.Mey.F | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]1CO | 6 | 109 | 60 | 3,466 | 1,662 | -174.58335 | 28.436 | 298.15 | 0.891 | 12.306 | -3.669 |
MeS.P.MeV.Y.N.C | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 93 | 48 | 2,801 | 996 | -149.90427 | 29.037 | 298.15 | 0.685 | 11.14 | -3.321 |
Mew.I.G.w.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 117 | 61 | 4,301 | 886 | -179.21072 | 21.025 | 298.15 | 0.738 | 14.109 | -4.207 |
MeT.t.I.t.P.MeT | CC[C@H](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]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 95 | 45 | 5,284 | 2,092 | -146.06947 | 15.068 | 298.15 | 0.648 | 13.131 | -3.915 |
T.I.T.G.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 79 | 39 | 1,589 | 538 | -126.16853 | 35.117 | 298.15 | 0.563 | 11.28 | -3.363 |
p.MeF.P.f.q.F | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1 | 6 | 108 | 57 | 2,379 | 918 | -167.29103 | 24.725 | 298.15 | 0.623 | 10.908 | -3.252 |
Mec.MeC.N.I.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 44 | 3,122 | 920 | -140.80018 | 23.612 | 298.15 | 0.602 | 12.771 | -3.808 |
P.Q.L.i.T.Met | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 100 | 47 | 4,444 | 1,478 | -150.77123 | 21.225 | 298.15 | 0.669 | 13.801 | -4.115 |
Q.G.Y.L.N.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 89 | 47 | 1,479 | 623 | -147.84209 | 8.791 | 298.15 | 0.683 | 12.049 | -3.592 |
C.Y.MeY.V.Y.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 56 | 4,943 | 2,361 | -168.87518 | 8.635 | 298.15 | 0.795 | 14.593 | -4.351 |
MeA.V.n.MeA.G.G | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 6 | 70 | 35 | 1,428 | 252 | -111.97591 | 41.566 | 298.15 | 0.389 | 12.605 | -3.758 |
A.N.Y.A.N.W | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 52 | 609 | 262 | -156.91043 | 22.477 | 298.15 | 0.599 | 10.71 | -3.193 |
W.N.L.Q.F.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 113 | 58 | 3,725 | 887 | -175.00426 | 25.75 | 298.15 | 0.38 | 13.116 | -3.91 |
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