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.Y.P.G.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 43 | 178 | 69 | -128.82214 | 14.301 | 298.15 | 0.607 | 8.653 | -2.58 |
S.P.T.y.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 39 | 1,407 | 666 | -122.79388 | 15.092 | 298.15 | 0.764 | 11.079 | -3.303 |
F.W.Q.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 43 | 254 | 161 | -127.16371 | 27.151 | 298.15 | 0.337 | 7.279 | -2.17 |
MeF.f.n.MeC.f | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 5 | 91 | 49 | 3,926 | 1,779 | -143.88946 | 15.626 | 298.15 | 0.752 | 12.151 | -3.623 |
W.I.W.T.T | 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]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 50 | 1,906 | 881 | -149.21151 | 41.769 | 298.15 | 0.407 | 11.827 | -3.526 |
f.t.L.Mef.MeG | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 86 | 43 | 4,022 | 1,372 | -129.65768 | 25.152 | 298.15 | 0.547 | 13.486 | -4.021 |
N.T.S.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 41 | 1,707 | 769 | -129.40555 | 24.528 | 298.15 | 0.446 | 10.974 | -3.272 |
MeC.L.C.Men.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 6,547 | 2,815 | -124.79895 | 12.931 | 298.15 | 0.785 | 13.079 | -3.9 |
t.f.W.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 93 | 47 | 3,119 | 735 | -140.56979 | 32.147 | 298.15 | 0.461 | 12.61 | -3.76 |
I.MeV.N.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 78 | 36 | 6,272 | 1,453 | -114.97268 | 32.306 | 298.15 | 0.456 | 12.66 | -3.775 |
Meq.V.Y.Q.S | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 2,429 | 1,353 | -138.17075 | 15.954 | 298.15 | 0.485 | 11.958 | -3.565 |
MeN.MeN.S.MeW.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 82 | 44 | 2,512 | 585 | -135.49807 | 26.571 | 298.15 | 0.405 | 12.477 | -3.72 |
MeL.V.Y.Q.A | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 5 | 86 | 42 | 5,220 | 2,315 | -130.77618 | 35.146 | 298.15 | 0.498 | 12.423 | -3.704 |
Met.W.V.N.Met | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 45 | 2,655 | 738 | -139.40331 | 37.876 | 298.15 | 0.394 | 12.445 | -3.71 |
Y.Y.S.C.P | O=C1N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 78 | 43 | 1,032 | 808 | -130.54153 | 10.438 | 298.15 | 0.921 | 10.328 | -3.079 |
q.q.Mel.q.Men | CC(C)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](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 45 | 1,650 | 316 | -143.97221 | 35.278 | 298.15 | 0.404 | 12.154 | -3.624 |
W.W.Q.L.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 98 | 52 | 1,070 | 477 | -152.8988 | 22.259 | 298.15 | 0.377 | 8.612 | -2.568 |
F.V.Mes.f.Mes | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 84 | 43 | 2,034 | 720 | -130.5498 | 29.463 | 298.15 | 0.465 | 12.274 | -3.66 |
S.P.C.a.S | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 57 | 30 | 763 | 499 | -96.67565 | 17.526 | 298.15 | 1.109 | 9.358 | -2.79 |
F.L.G.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 85 | 42 | 5,758 | 2,979 | -125.58822 | 34.845 | 298.15 | 0.641 | 13.325 | -3.973 |
I.T.s.L.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](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 80 | 38 | 2,818 | 1,074 | -123.10845 | 25.102 | 298.15 | 0.576 | 12.775 | -3.809 |
MeW.P.MeG.G.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)NCC(=O)N1C | 5 | 80 | 40 | 3,630 | 500 | -120.59074 | 37.11 | 298.15 | 0.441 | 13.34 | -3.977 |
S.q.F.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 84 | 42 | 3,616 | 2,019 | -131.66058 | 35.942 | 298.15 | 0.562 | 11.516 | -3.434 |
Mey.L.V.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 97 | 44 | 10,542 | 3,900 | -136.94691 | 15.262 | 298.15 | 0.754 | 15.002 | -4.473 |
c.C.y.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC1=O | 5 | 66 | 35 | 1,686 | 1,315 | -108.60279 | 14.389 | 298.15 | 1.165 | 11.884 | -3.543 |
P.F.T.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 37 | 229 | 22 | -112.75507 | 53.21 | 298.15 | 0.412 | 8.262 | -2.463 |
Q.S.C.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 35 | 1,390 | 786 | -112.86551 | 14.663 | 298.15 | 0.785 | 10.577 | -3.154 |
Mev.MeC.i.C.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 87 | 43 | 3,325 | 1,585 | -131.26985 | 15.705 | 298.15 | 0.732 | 13.011 | -3.879 |
T.I.A.MeS.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC1=O | 5 | 68 | 33 | 2,706 | 729 | -107.18954 | 43.776 | 298.15 | 0.876 | 11.936 | -3.559 |
F.l.A.C.G | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 67 | 34 | 2,552 | 1,017 | -104.44738 | 9.644 | 298.15 | 0.637 | 13.326 | -3.973 |
S.A.N.Q.MeS | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 35 | 408 | 156 | -113.7691 | 34.329 | 298.15 | 0.194 | 7.138 | -2.128 |
T.t.F.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 5 | 78 | 39 | 3,750 | 1,984 | -122.0809 | 38.728 | 298.15 | 0.651 | 11.339 | -3.381 |
S.n.t.S.Q | C[C@H](O)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 36 | 193 | 108 | -117.83655 | 53.907 | 298.15 | 0.736 | 5.878 | -1.753 |
A.Y.C.P.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 66 | 35 | 854 | 322 | -107.51474 | 19.953 | 298.15 | 0.319 | 9.03 | -2.692 |
MeL.Mes.Mes.P.G | CC(C)C[C@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 5 | 71 | 34 | 1,638 | 184 | -109.26175 | 39.218 | 298.15 | 0.263 | 11.209 | -3.342 |
F.T.C.P.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 73 | 39 | 740 | 439 | -120.33218 | 22.882 | 298.15 | 0.835 | 8.482 | -2.529 |
MeI.MeS.Y.P.Q | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 88 | 44 | 5,672 | 1,598 | -136.99087 | 13.592 | 298.15 | 0.832 | 13.97 | -4.165 |
C.L.W.Mey.y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 53 | 6,707 | 4,082 | -156.45558 | 3.395 | 298.15 | 0.983 | 14.589 | -4.35 |
Mes.Mes.Men.Y.G | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]1CO | 5 | 73 | 39 | 2,054 | 523 | -123.05895 | 22.315 | 298.15 | 0.498 | 11.869 | -3.539 |
T.T.C.F.T | C[C@@H](O)[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)NC1=O | 5 | 73 | 38 | 1,086 | 449 | -119.81673 | 18.876 | 298.15 | 0.352 | 9.996 | -2.98 |
N.Mef.Y.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 84 | 44 | 1,448 | 580 | -132.99786 | 45.333 | 298.15 | 0.375 | 10.988 | -3.276 |
T.C.P.Mec.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 70 | 36 | 1,590 | 872 | -115.02819 | 24.356 | 298.15 | 0.968 | 10.181 | -3.036 |
p.W.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 41 | 1,259 | 631 | -123.93194 | 9.989 | 298.15 | 0.472 | 10.524 | -3.138 |
C.T.Y.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 74 | 39 | 1,406 | 684 | -121.98029 | 15.439 | 298.15 | 0.49 | 10.116 | -3.016 |
Y.V.W.C.MeQ | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 2,421 | 1,336 | -147.1538 | 28.9 | 298.15 | 0.677 | 11.484 | -3.424 |
G.Mef.T.T.Mef | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 42 | 3,225 | 756 | -127.39115 | 63.659 | 298.15 | 0.45 | 11.544 | -3.442 |
Men.S.a.T.Men | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 36 | 1,832 | 488 | -116.93738 | 25.384 | 298.15 | 0.292 | 11.031 | -3.289 |
V.T.N.F.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 78 | 40 | 785 | 193 | -123.42472 | 51.561 | 298.15 | 0.312 | 10.131 | -3.02 |
Q.P.I.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 40 | 824 | 168 | -126.79481 | 40.957 | 298.15 | 0.362 | 11.715 | -3.493 |
L.I.W.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 105 | 52 | 4,101 | 2,012 | -153.74468 | 20.824 | 298.15 | 0.591 | 11.64 | -3.47 |
MeG.MeG.C.t.Met | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)CN(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 62 | 31 | 1,662 | 281 | -100.86131 | 44.892 | 298.15 | 0.295 | 10.9 | -3.25 |
N.MeW.Mey.MeT.S | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 50 | 4,370 | 1,479 | -152.03263 | 20.786 | 298.15 | 1.006 | 13.109 | -3.908 |
q.G.MeG.Mes.F | CN1CC(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)NCC1=O | 5 | 68 | 36 | 1,098 | 468 | -111.75957 | 23.408 | 298.15 | 0.708 | 9.832 | -2.931 |
T.F.P.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 43 | 949 | 418 | -130.45669 | 15.552 | 298.15 | 0.635 | 9.686 | -2.888 |
MeI.T.I.S.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC1=O | 5 | 88 | 39 | 6,677 | 1,674 | -126.10243 | 17.461 | 298.15 | 0.624 | 15.209 | -4.534 |
MeI.C.I.MeI.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 5 | 96 | 41 | 6,270 | 655 | -130.70962 | 49.938 | 298.15 | 0.337 | 14.536 | -4.334 |
W.G.G.Q.W | NC(=O)CC[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 45 | 116 | 116 | -131.73898 | 30.086 | 298.15 | 0.865 | 5.287 | -1.576 |
MeQ.MeQ.I.C.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 90 | 44 | 2,629 | 661 | -140.7125 | 40.255 | 298.15 | 0.255 | 11.597 | -3.458 |
w.S.Mes.Mei.Q | 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](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 88 | 45 | 2,084 | 1,159 | -139.39715 | 45.929 | 298.15 | 0.595 | 11.099 | -3.309 |
F.s.y.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 48 | 3,180 | 1,713 | -142.28496 | 14.477 | 298.15 | 0.94 | 13.37 | -3.986 |
W.T.W.MeQ.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 102 | 56 | 876 | 389 | -163.36265 | 37.033 | 298.15 | 0.494 | 9.371 | -2.794 |
Q.MeF.A.l.V | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 41 | 3,857 | 776 | -126.70284 | 45.747 | 298.15 | 0.481 | 13.183 | -3.93 |
G.I.Q.MeN.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 34 | 610 | 75 | -108.80933 | 50.603 | 298.15 | 0.456 | 9.43 | -2.812 |
C.G.S.T.MeL | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 65 | 32 | 859 | 260 | -104.02275 | 45.233 | 298.15 | 0.327 | 9.993 | -2.979 |
F.G.I.N.q | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 77 | 40 | 1,099 | 485 | -123.69608 | 17.242 | 298.15 | 0.499 | 10.259 | -3.059 |
G.c.F.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)CNC1=O | 5 | 71 | 36 | 1,056 | 494 | -111.68013 | 42.889 | 298.15 | 0.555 | 11.008 | -3.282 |
V.C.y.L.T | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 4,177 | 1,823 | -125.26327 | 14.854 | 298.15 | 0.806 | 13.859 | -4.132 |
N.F.N.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 65 | 36 | 511 | 252 | -111.02729 | 45.66 | 298.15 | 0.73 | 7.564 | -2.255 |
Mef.V.I.C.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 83 | 40 | 3,602 | 963 | -122.43959 | 25.384 | 298.15 | 0.645 | 13.45 | -4.01 |
F.C.C.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 39 | 3,954 | 2,255 | -120.35715 | 27.139 | 298.15 | 0.793 | 12.977 | -3.869 |
C.G.L.L.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 40 | 5,923 | 3,873 | -121.68902 | 4.761 | 298.15 | 0.868 | 14.335 | -4.274 |
L.L.MeT.W.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 93 | 45 | 3,421 | 998 | -137.33769 | 49.909 | 298.15 | 0.392 | 13.617 | -4.06 |
V.S.Mei.Y.Met | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 87 | 42 | 4,365 | 1,739 | -132.41044 | 3.964 | 298.15 | 0.396 | 13.238 | -3.947 |
F.P.MeY.p.L | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 91 | 46 | 4,514 | 1,352 | -137.14689 | 5.386 | 298.15 | 0.75 | 14.163 | -4.223 |
L.F.C.V.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 45 | 9,227 | 4,806 | -136.07949 | 2.457 | 298.15 | 0.971 | 15.188 | -4.528 |
G.Y.L.W.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 91 | 48 | 1,948 | 1,085 | -143.90751 | 37.882 | 298.15 | 0.632 | 11.131 | -3.319 |
W.N.I.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 105 | 58 | 1,210 | 645 | -167.03588 | 10.814 | 298.15 | 0.828 | 11.556 | -3.445 |
Q.S.t.Y.W | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 1,311 | 963 | -145.70485 | 20.392 | 298.15 | 0.766 | 9.286 | -2.769 |
A.I.C.MeA.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 75 | 34 | 4,433 | 511 | -108.56261 | 12.001 | 298.15 | 0.554 | 15.156 | -4.519 |
F.A.I.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 84 | 39 | 6,545 | 1,848 | -120.20051 | 9.328 | 298.15 | 0.964 | 15.106 | -4.504 |
I.T.S.C.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 35 | 2,020 | 940 | -113.52574 | 37.928 | 298.15 | 0.493 | 11.774 | -3.511 |
Mel.F.V.MeG.w | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 92 | 46 | 4,266 | 1,046 | -136.49637 | 23.712 | 298.15 | 0.428 | 13.012 | -3.88 |
f.G.MeI.f.Met | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 86 | 43 | 2,999 | 807 | -129.65534 | 31.456 | 298.15 | 0.232 | 13.771 | -4.106 |
Mes.L.Mey.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 90 | 43 | 5,089 | 1,437 | -135.57904 | 27.471 | 298.15 | 0.752 | 13.496 | -4.024 |
Met.Y.T.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 79 | 41 | 1,821 | 907 | -129.41006 | 23.633 | 298.15 | 0.571 | 11.388 | -3.395 |
A.Q.F.Q.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 48 | 512 | 325 | -143.15935 | 29.422 | 298.15 | 0.831 | 8.775 | -2.616 |
P.A.T.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 71 | 34 | 1,729 | 403 | -107.36232 | 22.204 | 298.15 | 0.727 | 12.177 | -3.631 |
A.V.Meq.Y.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 91 | 48 | 2,761 | 1,724 | -143.90798 | 47.039 | 298.15 | 0.488 | 11.197 | -3.338 |
I.C.F.MeF.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 84 | 43 | 4,610 | 2,678 | -128.91152 | 6.598 | 298.15 | 0.891 | 14.127 | -4.212 |
V.L.T.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 39 | 4,102 | 1,285 | -125.38026 | 68.652 | 298.15 | 0.204 | 13.175 | -3.928 |
I.Mel.V.T.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 85 | 39 | 3,211 | 851 | -125.37742 | 21.657 | 298.15 | 0.359 | 12.827 | -3.825 |
V.F.G.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1C | 5 | 79 | 39 | 1,756 | 330 | -120.36606 | 52.613 | 298.15 | 0.373 | 12.129 | -3.616 |
N.N.Mel.T.V | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 80 | 39 | 1,121 | 142 | -125.54662 | 39.899 | 298.15 | 0.157 | 11.501 | -3.429 |
Q.A.Mec.Mew.f | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)N(C)C1=O | 5 | 88 | 47 | 2,911 | 1,328 | -139.90821 | 21.362 | 298.15 | 0.572 | 12.752 | -3.802 |
Q.l.Q.Q.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](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 87 | 43 | 1,821 | 798 | -138.37569 | 73.173 | 298.15 | 0.322 | 10.427 | -3.109 |
N.F.Mei.G.Mei | CC[C@@H](C)[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)CC)C(=O)NCC(=O)N1C | 5 | 85 | 41 | 4,612 | 1,061 | -126.69407 | 53.465 | 298.15 | 0.406 | 13.326 | -3.973 |
G.A.V.Q.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 64 | 32 | 186 | 27 | -101.30493 | 85.9 | 298.15 | 0.2 | 7.52 | -2.242 |
V.Mev.f.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 94 | 45 | 4,723 | 1,226 | -135.08986 | 46.669 | 298.15 | 0.411 | 13.858 | -4.132 |
MeT.P.I.A.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 74 | 35 | 1,628 | 270 | -112.4352 | 23.138 | 298.15 | 0.27 | 12.587 | -3.753 |
P.F.Meq.P.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 5 | 75 | 39 | 1,082 | 513 | -118.34625 | 27.168 | 298.15 | 0.598 | 8.151 | -2.43 |
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