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.G.T.MeG.V.Mey | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 88 | 45 | 2,056 | 576 | -141.34466 | 36.305 | 298.15 | 0.393 | 10.974 | -3.272 |
S.Mes.S.W.Q.N | CN1C(=O)[C@H](CO)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](CO)NC(=O)[C@H]1CO | 6 | 91 | 50 | 867 | 524 | -156.4652 | 11.945 | 298.15 | 0.799 | 9.083 | -2.708 |
Y.I.F.C.MeY.V | CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 111 | 57 | 5,932 | 2,421 | -171.05005 | 27.785 | 298.15 | 0.68 | 13.989 | -4.171 |
L.Y.G.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 46 | 2,497 | 918 | -141.43071 | 21.331 | 298.15 | 0.466 | 11.855 | -3.535 |
L.A.L.F.C.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 46 | 7,640 | 3,804 | -142.61993 | 0.522 | 298.15 | 0.773 | 15.182 | -4.527 |
f.C.f.V.Q.S | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 50 | 1,247 | 433 | -152.23902 | 34.662 | 298.15 | 0.593 | 10.481 | -3.125 |
L.Y.P.L.q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 6 | 112 | 53 | 7,455 | 2,681 | -164.77225 | 93.005 | 298.15 | 0.105 | 13.583 | -4.05 |
Q.i.P.C.L.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 50 | 2,995 | 1,774 | -155.35612 | 20.752 | 298.15 | 0.699 | 12.882 | -3.841 |
MeQ.w.Mel.N.V.s | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 107 | 54 | 3,224 | 1,127 | -167.33854 | 71.86 | 298.15 | 0.153 | 13.377 | -3.988 |
Q.F.W.MeY.MeY.MeY | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 133 | 73 | 4,364 | 2,057 | -212.72121 | 31.382 | 298.15 | 0.579 | 12.894 | -3.844 |
G.F.p.V.N.S | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 82 | 43 | 1,360 | 589 | -133.09332 | 28.579 | 298.15 | 0.734 | 9.71 | -2.895 |
Mew.Mef.C.C.Mew.P | CN1C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 6 | 113 | 61 | 5,446 | 2,954 | -177.44303 | 16.053 | 298.15 | 0.994 | 13.19 | -3.932 |
Mey.S.C.S.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 100 | 53 | 1,750 | 906 | -161.62053 | 34.304 | 298.15 | 0.51 | 10.654 | -3.176 |
A.MeQ.G.W.Q.w | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 102 | 56 | 787 | 326 | -166.91057 | 35.916 | 298.15 | 0.836 | 9.197 | -2.742 |
A.G.f.Q.Mef.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 96 | 49 | 1,562 | 220 | -148.09357 | 52.544 | 298.15 | 0.483 | 12.233 | -3.647 |
W.V.C.I.Y.I | 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](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 55 | 5,066 | 2,678 | -166.15802 | 26.733 | 298.15 | 0.612 | 13.561 | -4.043 |
W.MeT.G.T.L.L | 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]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 49 | 4,012 | 1,705 | -152.08431 | 79.872 | 298.15 | 0.239 | 12.664 | -3.776 |
P.S.A.L.C.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 82 | 41 | 1,050 | 426 | -130.95199 | 26.17 | 298.15 | 0.441 | 10.09 | -3.008 |
p.S.T.I.p.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 91 | 43 | 2,473 | 550 | -136.92629 | 24.85 | 298.15 | 0.511 | 12.198 | -3.637 |
Q.Mes.I.a.q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC1=O | 6 | 94 | 47 | 1,579 | 412 | -151.2122 | 44.092 | 298.15 | 0.434 | 10.728 | -3.199 |
f.S.MeI.MeQ.G.Q | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 97 | 49 | 1,787 | 518 | -153.25765 | 50.502 | 298.15 | 0.418 | 11.781 | -3.512 |
L.Q.Mew.P.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]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 110 | 55 | 2,772 | 849 | -168.60038 | 51.873 | 298.15 | 0.329 | 12.496 | -3.726 |
V.V.Q.S.n.N | 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](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 88 | 45 | 914 | 208 | -144.87175 | 42.27 | 298.15 | 0.339 | 11.551 | -3.444 |
W.N.Mey.S.Q.G | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 97 | 54 | 390 | 165 | -164.14653 | 35.016 | 298.15 | 0.425 | 7.07 | -2.108 |
L.G.Y.W.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 101 | 52 | 2,084 | 981 | -155.57478 | 37.882 | 298.15 | 0.395 | 12.099 | -3.607 |
V.Y.c.MeV.W.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 52 | 5,294 | 2,236 | -156.66 | 30.178 | 298.15 | 0.627 | 12.993 | -3.874 |
C.L.Men.T.S.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 89 | 45 | 2,017 | 936 | -145.68759 | 43.63 | 298.15 | 0.451 | 11.45 | -3.414 |
F.W.A.C.Y.Mec | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 100 | 55 | 2,321 | 1,640 | -162.12755 | 9.891 | 298.15 | 1.064 | 12.92 | -3.852 |
C.y.MeC.Q.A.MeA | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 6 | 86 | 45 | 3,007 | 1,343 | -140.6038 | 11.445 | 298.15 | 0.511 | 12.635 | -3.767 |
G.T.T.a.P.Q | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 76 | 39 | 636 | 162 | -125.4455 | 51.947 | 298.15 | 0.444 | 9.018 | -2.689 |
T.MeT.S.L.A.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 92 | 46 | 3,395 | 1,616 | -146.1447 | 24.013 | 298.15 | 0.649 | 12.423 | -3.704 |
Q.F.Mel.Q.Mec.P | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 104 | 52 | 4,715 | 2,171 | -160.9374 | 32.405 | 298.15 | 0.425 | 12.46 | -3.715 |
S.T.S.Y.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 6 | 92 | 46 | 1,854 | 790 | -146.14273 | 44.676 | 298.15 | 0.207 | 12.02 | -3.584 |
A.t.I.MeS.I.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)N(C)C1=O | 6 | 100 | 48 | 4,506 | 968 | -151.57425 | 23.766 | 298.15 | 0.715 | 13.793 | -4.112 |
S.W.N.S.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 84 | 46 | 765 | 566 | -141.72885 | 15.545 | 298.15 | 0.876 | 8.816 | -2.629 |
C.Mel.C.C.S.T | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 80 | 40 | 3,726 | 2,176 | -129.67993 | 7.618 | 298.15 | 0.914 | 12.748 | -3.801 |
N.L.G.C.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 87 | 43 | 1,812 | 889 | -137.55695 | 26.23 | 298.15 | 0.611 | 11.768 | -3.509 |
MeS.G.MeV.V.t.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 86 | 40 | 2,196 | 386 | -129.44714 | 38.765 | 298.15 | 0.497 | 12.876 | -3.839 |
Q.F.A.P.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 85 | 44 | 1,403 | 416 | -134.34912 | 27.473 | 298.15 | 0.599 | 10.196 | -3.04 |
Mev.T.A.N.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 103 | 51 | 3,244 | 700 | -157.68059 | 33.384 | 298.15 | 0.43 | 12.397 | -3.696 |
l.Mev.i.N.MeG.MeG | CC[C@@H](C)[C@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 42 | 4,037 | 841 | -134.14032 | 14.753 | 298.15 | 0.387 | 14.097 | -4.203 |
MeY.N.MeY.T.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 114 | 57 | 6,667 | 1,980 | -176.14133 | 27.583 | 298.15 | 0.836 | 14.073 | -4.196 |
G.I.C.V.F.S | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 84 | 42 | 3,119 | 1,147 | -130.84771 | 7.69 | 298.15 | 0.771 | 12.436 | -3.708 |
W.F.F.W.V.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 121 | 66 | 1,726 | 297 | -190.19688 | 28.62 | 298.15 | 0.788 | 12.238 | -3.649 |
Y.L.c.C.P.MeS | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 6 | 90 | 46 | 2,368 | 1,202 | -143.49978 | 29.714 | 298.15 | 0.656 | 11.225 | -3.347 |
Q.A.p.MeQ.N.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 86 | 45 | 777 | 263 | -143.86458 | 34.125 | 298.15 | 0.78 | 9.114 | -2.717 |
i.I.C.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](CS)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 107 | 54 | 4,418 | 1,939 | -162.98537 | 37.229 | 298.15 | 0.544 | 13.277 | -3.958 |
Mel.n.G.L.S.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 92 | 43 | 5,060 | 1,519 | -138.20831 | 34.293 | 298.15 | 0.395 | 13.493 | -4.023 |
V.W.A.l.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 49 | 4,649 | 1,213 | -151.1879 | 24.548 | 298.15 | 0.547 | 13.443 | -4.008 |
f.MeG.N.f.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 93 | 48 | 1,925 | 443 | -144.92498 | 17.212 | 298.15 | 0.343 | 13.398 | -3.995 |
MeA.Q.W.A.T.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 52 | 1,811 | 480 | -156.73742 | 74.517 | 298.15 | 0.302 | 10.661 | -3.179 |
N.A.Q.L.Y.V | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 97 | 49 | 2,546 | 427 | -153.28158 | 43.21 | 298.15 | 0.327 | 13.607 | -4.057 |
W.S.F.Q.Mec.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 6 | 97 | 53 | 726 | 425 | -160.87581 | 26.64 | 298.15 | 0.57 | 8.096 | -2.414 |
Y.P.V.L.W.Y | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 115 | 60 | 3,590 | 2,025 | -177.70539 | 42.778 | 298.15 | 0.592 | 12.53 | -3.736 |
A.A.Y.T.T.W | C[C@@H]1NC(=O)[C@H](C)NC(=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](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 50 | 2,306 | 1,148 | -152.04912 | 39.834 | 298.15 | 0.729 | 11.275 | -3.362 |
N.Y.F.P.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 52 | 929 | 523 | -157.65913 | 27.743 | 298.15 | 0.519 | 9.356 | -2.79 |
I.MeV.N.W.G.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 102 | 50 | 3,841 | 556 | -153.60652 | 59.078 | 298.15 | 0.271 | 12.095 | -3.606 |
Q.F.N.S.Q.n | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 93 | 51 | 44 | 33 | -159.92841 | 86.129 | 298.15 | 0.307 | 2.703 | -0.806 |
Y.Mec.L.Mel.C.MeS | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 101 | 49 | 8,991 | 5,174 | -154.00018 | 33.891 | 298.15 | 0.645 | 13.554 | -4.041 |
W.P.W.C.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 59 | 1,304 | 936 | -171.94093 | 8.695 | 298.15 | 0.828 | 9.811 | -2.925 |
Meq.MeS.V.G.MeA.W | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)CNC1=O | 6 | 94 | 48 | 2,181 | 215 | -148.17246 | 44.796 | 298.15 | 0.337 | 11.958 | -3.565 |
Q.f.N.V.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 100 | 50 | 2,152 | 360 | -154.52956 | 40.42 | 298.15 | 0.411 | 11.954 | -3.564 |
C.S.S.N.C.C | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 69 | 38 | 583 | 563 | -123.50872 | 27.373 | 298.15 | 1.321 | 7.001 | -2.087 |
C.Y.L.MeY.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 105 | 53 | 3,976 | 2,284 | -162.5765 | 24.443 | 298.15 | 0.797 | 13.531 | -4.034 |
G.G.MeN.L.Met.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)CNC1=O | 6 | 86 | 41 | 3,357 | 879 | -131.87288 | 19.018 | 298.15 | 0.634 | 12.979 | -3.87 |
A.A.C.w.Mel.S | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 88 | 45 | 4,270 | 1,749 | -138.59117 | 13.127 | 298.15 | 0.775 | 13.85 | -4.129 |
S.P.T.I.C.V | 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)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 85 | 41 | 3,419 | 1,445 | -131.68368 | 23.53 | 298.15 | 0.556 | 12.112 | -3.611 |
V.A.Y.S.l.C | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 88 | 44 | 3,474 | 1,929 | -138.09529 | 29.282 | 298.15 | 0.732 | 11.948 | -3.562 |
P.c.C.c.L.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 83 | 42 | 1,146 | 639 | -133.38466 | 20.165 | 298.15 | 0.578 | 9.478 | -2.826 |
Q.F.L.S.Mes.Men | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 6 | 98 | 50 | 1,774 | 473 | -157.33226 | 17.886 | 298.15 | 0.403 | 12.69 | -3.784 |
T.Q.I.S.w.C | CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 50 | 2,030 | 1,271 | -155.48801 | 27.047 | 298.15 | 0.704 | 11.262 | -3.358 |
I.MeT.Y.MeN.MeQ.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 105 | 53 | 4,166 | 1,367 | -167.73555 | 27.874 | 298.15 | 0.492 | 13.478 | -4.018 |
C.T.MeS.T.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 50 | 1,434 | 758 | -154.78008 | 62.597 | 298.15 | 0.608 | 9.586 | -2.858 |
N.A.Q.Q.P.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 86 | 46 | 154 | 97 | -146.29866 | 65.445 | 298.15 | 0.51 | 4.735 | -1.412 |
I.L.MeW.A.l.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 105 | 50 | 5,468 | 1,812 | -153.53044 | 37.888 | 298.15 | 0.62 | 14.393 | -4.291 |
I.F.S.W.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 107 | 55 | 2,854 | 964 | -166.2331 | 24.07 | 298.15 | 0.448 | 13.246 | -3.949 |
N.C.Mel.l.F.G | CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 93 | 46 | 3,537 | 909 | -142.77808 | 45.652 | 298.15 | 0.378 | 13.828 | -4.123 |
L.s.Met.s.s.s | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CO)NC1=O | 6 | 80 | 40 | 2,479 | 1,423 | -132.13554 | 22.826 | 298.15 | 0.866 | 11.461 | -3.417 |
MeS.t.P.q.MeQ.S | C[C@H](O)[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 90 | 46 | 2,191 | 948 | -148.65861 | 41.815 | 298.15 | 0.716 | 10.68 | -3.184 |
l.F.P.A.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 98 | 46 | 3,852 | 1,167 | -141.53084 | 28.331 | 298.15 | 0.49 | 12.866 | -3.836 |
y.C.N.S.Q.l | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 49 | 1,679 | 795 | -154.25683 | 28.37 | 298.15 | 0.792 | 10.399 | -3.101 |
S.A.Q.MeY.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](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 103 | 55 | 3,321 | 1,715 | -166.12291 | 21.143 | 298.15 | 0.758 | 12.51 | -3.73 |
L.T.C.L.W.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 97 | 48 | 5,224 | 2,571 | -148.09849 | 14.549 | 298.15 | 0.773 | 12.646 | -3.77 |
c.MeW.MeL.MeW.MeG.Q | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 114 | 59 | 8,426 | 2,763 | -176.31355 | 15.558 | 298.15 | 0.614 | 14.45 | -4.308 |
Met.p.f.V.V.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 105 | 49 | 3,159 | 277 | -151.92736 | 49.556 | 298.15 | 0.339 | 13.736 | -4.095 |
C.P.C.L.N.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 41 | 1,527 | 939 | -130.20718 | 15.724 | 298.15 | 0.763 | 10.358 | -3.088 |
F.C.S.P.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 86 | 44 | 3,019 | 1,950 | -136.24865 | 18.115 | 298.15 | 1.041 | 11.977 | -3.571 |
F.I.A.W.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 101 | 52 | 2,459 | 978 | -155.5653 | 41.001 | 298.15 | 0.493 | 12.122 | -3.614 |
Y.N.N.MeY.N.C | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 98 | 55 | 1,130 | 635 | -169.32044 | 4.725 | 298.15 | 0.496 | 11.287 | -3.365 |
y.V.N.P.Y.y | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 107 | 58 | 1,710 | 675 | -174.21472 | 25.048 | 298.15 | 0.674 | 12.07 | -3.599 |
Mev.Met.W.Y.L.V | CC(C)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)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 116 | 57 | 8,630 | 2,743 | -173.31235 | 28.875 | 298.15 | 0.699 | 13.752 | -4.1 |
Y.N.T.V.T.W | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 103 | 55 | 2,191 | 718 | -168.04914 | 33.348 | 298.15 | 0.56 | 11.744 | -3.501 |
i.y.y.F.P.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 56 | 2,598 | 1,584 | -166.87512 | 8.354 | 298.15 | 0.955 | 12.894 | -3.844 |
T.A.Y.N.Q.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 48 | 629 | 279 | -150.00111 | 40.233 | 298.15 | 0.556 | 8.915 | -2.658 |
I.S.Mei.N.Men.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 94 | 46 | 4,456 | 1,365 | -147.94955 | 19.684 | 298.15 | 0.533 | 12.93 | -3.855 |
I.P.i.MeT.L.C | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 99 | 45 | 4,289 | 1,684 | -143.4521 | 15.386 | 298.15 | 0.714 | 14.069 | -4.195 |
G.W.V.T.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 101 | 52 | 1,997 | 1,129 | -157.48106 | 33.565 | 298.15 | 0.283 | 12.797 | -3.815 |
A.A.C.I.MeQ.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 80 | 39 | 3,770 | 1,000 | -124.72637 | 13.977 | 298.15 | 0.692 | 13.386 | -3.991 |
T.c.l.G.c.V | CC(C)C[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 6 | 78 | 38 | 3,695 | 2,183 | -122.37508 | 11.832 | 298.15 | 0.757 | 13.389 | -3.992 |
L.I.MeA.C.S.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C1=O | 6 | 80 | 38 | 3,215 | 1,639 | -122.29094 | 15.988 | 298.15 | 0.528 | 12.23 | -3.646 |
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