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.Q.l.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 85 | 40 | 2,768 | 914 | -127.81009 | 34.639 | 298.15 | 0.414 | 13.011 | -3.879 |
C.Mei.W.w.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 95 | 50 | 2,723 | 1,595 | -148.39175 | 36.05 | 298.15 | 0.52 | 11.762 | -3.507 |
P.I.L.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 90 | 44 | 4,719 | 2,099 | -132.259 | 9.01 | 298.15 | 0.804 | 14.645 | -4.366 |
I.G.L.q.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 5 | 76 | 36 | 2,144 | 847 | -113.97109 | 24.588 | 298.15 | 0.445 | 12.599 | -3.756 |
V.L.S.S.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 81 | 41 | 1,441 | 580 | -126.57335 | 54.561 | 298.15 | 0.336 | 11.053 | -3.295 |
G.MeY.S.A.y | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 73 | 40 | 1,743 | 830 | -121.97299 | 14.659 | 298.15 | 0.702 | 11.408 | -3.401 |
MeS.l.q.MeS.T | CC(C)C[C@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 78 | 38 | 2,738 | 792 | -124.00375 | 10.031 | 298.15 | 0.522 | 13.261 | -3.954 |
F.W.T.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 45 | 737 | 295 | -136.03297 | 41.771 | 298.15 | 0.508 | 8.677 | -2.587 |
a.t.C.G.F | C[C@H](O)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 62 | 33 | 1,623 | 768 | -102.17998 | 12.284 | 298.15 | 0.711 | 11.786 | -3.514 |
F.N.A.F.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 43 | 539 | 256 | -129.08326 | 26.492 | 298.15 | 0.6 | 9.584 | -2.858 |
A.W.Mev.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 88 | 42 | 4,546 | 1,205 | -127.94681 | 26.865 | 298.15 | 0.59 | 13.513 | -4.029 |
T.Mei.L.V.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 88 | 40 | 2,620 | 402 | -128.55011 | 74.292 | 298.15 | 0.129 | 13.908 | -4.147 |
Q.Q.W.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 51 | 3,551 | 2,080 | -152.65595 | 22.011 | 298.15 | 0.89 | 11.725 | -3.496 |
S.Mev.Q.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC1=O | 5 | 76 | 36 | 2,197 | 637 | -115.87601 | 66.494 | 298.15 | 0.518 | 10.427 | -3.109 |
P.P.S.F.Mev | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 78 | 39 | 1,039 | 180 | -119.0801 | 32.161 | 298.15 | 0.3 | 11.066 | -3.299 |
Men.Men.V.S.Q | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,803 | 663 | -128.86555 | 32.099 | 298.15 | 0.358 | 10.884 | -3.245 |
W.F.I.S.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 45 | 2,185 | 1,238 | -134.30632 | 15.67 | 298.15 | 0.788 | 11.828 | -3.527 |
Q.Q.P.A.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 44 | 794 | 497 | -133.59399 | 29.319 | 298.15 | 1.389 | 9.276 | -2.766 |
MeY.W.T.L.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC1=O | 5 | 88 | 46 | 3,481 | 1,838 | -138.3099 | 11.395 | 298.15 | 0.72 | 12.465 | -3.716 |
Q.f.MeC.L.w | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 94 | 49 | 5,026 | 2,949 | -146.24459 | 48.41 | 298.15 | 0.909 | 11.032 | -3.289 |
N.L.C.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 80 | 38 | 5,338 | 2,135 | -122.28648 | 7.281 | 298.15 | 0.63 | 14.128 | -4.212 |
G.Y.T.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 43 | 1,075 | 604 | -130.7319 | 6.047 | 298.15 | 0.507 | 10.83 | -3.229 |
Mei.S.A.V.MeS | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 73 | 34 | 2,093 | 211 | -110.27971 | 39.276 | 298.15 | 0.286 | 12.765 | -3.806 |
MeC.Y.T.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 5 | 79 | 40 | 3,948 | 2,043 | -125.33498 | 10.961 | 298.15 | 0.911 | 13.068 | -3.896 |
W.C.MeW.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 100 | 51 | 9,034 | 5,279 | -150.65274 | 10.929 | 298.15 | 1.145 | 14.846 | -4.426 |
A.Mev.N.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 5 | 79 | 38 | 1,530 | 360 | -121.47562 | 69.663 | 298.15 | 0.21 | 12.193 | -3.635 |
p.Q.P.C.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N1C | 5 | 78 | 38 | 994 | 278 | -119.3712 | 29.133 | 298.15 | 0.49 | 9.941 | -2.964 |
Men.l.Men.Men.V | 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](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 86 | 42 | 2,075 | 353 | -134.30122 | 79.836 | 298.15 | 0.203 | 13.106 | -3.907 |
P.C.L.S.S | CC(C)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 | 66 | 33 | 1,538 | 944 | -106.1739 | 22.789 | 298.15 | 0.906 | 10.104 | -3.013 |
MeI.A.W.Mey.MeQ | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N1C | 5 | 100 | 51 | 4,511 | 1,355 | -153.40205 | 33.501 | 298.15 | 0.586 | 13.906 | -4.146 |
MeL.A.Q.Mef.V | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 88 | 42 | 5,288 | 1,388 | -129.86815 | 24.199 | 298.15 | 0.435 | 14.179 | -4.228 |
L.C.P.W.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 89 | 47 | 2,742 | 2,157 | -139.64696 | 9.635 | 298.15 | 0.876 | 12.519 | -3.733 |
P.A.P.N.C | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 63 | 33 | 141 | 66 | -103.53996 | 34.11 | 298.15 | 0.648 | 6.49 | -1.935 |
P.Q.C.G.C | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 60 | 32 | 291 | 286 | -101.45766 | 29.348 | 298.15 | 0.925 | 5.535 | -1.65 |
G.Q.W.MeS.G | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CO | 5 | 69 | 38 | 822 | 537 | -116.33249 | 22.301 | 298.15 | 0.934 | 8.295 | -2.473 |
W.A.c.S.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CS)NC1=O | 5 | 63 | 35 | 1,126 | 813 | -106.75338 | 22.058 | 298.15 | 1.126 | 8.958 | -2.671 |
MeV.A.G.MeT.P | CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 67 | 32 | 544 | 8 | -102.03248 | 99.223 | 298.15 | 0.022 | 10.831 | -3.229 |
MeN.MeI.Mei.F.MeN | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C | 5 | 98 | 47 | 6,835 | 867 | -145.84974 | 61.058 | 298.15 | 0.278 | 14.867 | -4.433 |
Q.V.L.Q.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 88 | 41 | 2,867 | 788 | -130.97536 | 58.493 | 298.15 | 0.286 | 12.212 | -3.641 |
Q.C.P.G.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 73 | 40 | 525 | 524 | -120.84108 | 33.359 | 298.15 | 1.436 | 6.995 | -2.086 |
L.MeW.Q.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 97 | 51 | 2,573 | 1,455 | -150.73686 | 28.692 | 298.15 | 0.494 | 13.013 | -3.88 |
I.P.A.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 73 | 34 | 1,569 | 193 | -108.37123 | 26.614 | 298.15 | 0.214 | 12.522 | -3.733 |
G.I.l.Mel.Mec | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 81 | 36 | 6,467 | 1,407 | -114.89236 | 17.219 | 298.15 | 0.599 | 15.17 | -4.523 |
A.V.Meq.A.MeN | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 73 | 36 | 2,302 | 453 | -115.13997 | 70.848 | 298.15 | 0.219 | 11.951 | -3.563 |
n.a.s.P.Q | 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](CO)NC1=O | 5 | 66 | 35 | 160 | 80 | -111.86902 | 19.299 | 298.15 | 0.463 | 7.003 | -2.088 |
P.G.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 57 | 28 | 1,300 | 402 | -88.46818 | 11.524 | 298.15 | 0.658 | 12.124 | -3.615 |
F.V.Mel.s.Y | CC(C)C[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 90 | 45 | 3,952 | 1,669 | -136.89876 | 18.552 | 298.15 | 0.356 | 12.305 | -3.669 |
C.I.Y.Mec.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 79 | 40 | 2,164 | 1,104 | -125.33183 | 18.045 | 298.15 | 0.41 | 12.33 | -3.676 |
N.T.I.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 74 | 36 | 2,305 | 966 | -115.95549 | 15.173 | 298.15 | 0.579 | 12.704 | -3.788 |
V.L.W.Mei.c | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 92 | 44 | 5,624 | 2,001 | -134.35559 | 18.397 | 298.15 | 0.571 | 14.22 | -4.24 |
P.W.T.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 80 | 43 | 925 | 533 | -132.06273 | 18.294 | 298.15 | 0.581 | 9.685 | -2.888 |
MeI.G.n.W.F | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 87 | 46 | 3,371 | 1,398 | -136.65727 | 32.21 | 298.15 | 0.901 | 12.686 | -3.782 |
Mef.Men.Q.MeV.t | CC(C)[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 45 | 3,818 | 567 | -140.42531 | 83.151 | 298.15 | 0.22 | 11.362 | -3.388 |
Mes.S.S.Mef.F | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 5 | 79 | 42 | 2,390 | 1,265 | -128.27792 | 12.368 | 298.15 | 0.727 | 12.214 | -3.642 |
F.F.l.P.MeV | CC(C)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]2CCCN2C1=O | 5 | 92 | 45 | 3,101 | 458 | -134.08536 | 31.503 | 298.15 | 0.405 | 13.488 | -4.021 |
C.V.L.l.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC1=O | 5 | 79 | 36 | 6,543 | 2,787 | -115.796 | 12.17 | 298.15 | 0.84 | 14.111 | -4.207 |
F.V.L.L.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 42 | 4,377 | 1,689 | -129.86575 | 75.78 | 298.15 | 0.196 | 13.496 | -4.024 |
S.A.Y.N.P | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 70 | 38 | 729 | 398 | -117.99645 | 25.684 | 298.15 | 0.977 | 9.535 | -2.843 |
F.G.I.I.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 84 | 39 | 5,693 | 2,502 | -120.19667 | 24.916 | 298.15 | 0.584 | 14.255 | -4.25 |
Y.P.L.N.Y | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 47 | 2,239 | 1,209 | -142.40092 | 8.847 | 298.15 | 0.767 | 12.322 | -3.674 |
T.Mef.G.L.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 85 | 40 | 5,844 | 1,517 | -124.26437 | 53.842 | 298.15 | 0.609 | 13.085 | -3.901 |
Men.S.w.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 79 | 43 | 863 | 464 | -132.33661 | 31.486 | 298.15 | 0.642 | 8.812 | -2.627 |
L.N.N.Q.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 1,097 | 585 | -134.4662 | 18.787 | 298.15 | 0.854 | 10.549 | -3.145 |
W.S.W.L.Mef | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 101 | 54 | 2,408 | 888 | -156.86333 | 35.042 | 298.15 | 0.555 | 11.863 | -3.537 |
S.V.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 61 | 30 | 1,412 | 630 | -97.60464 | 36.011 | 298.15 | 0.402 | 10.89 | -3.247 |
V.Y.MeS.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 2,364 | 913 | -134.63328 | 29.091 | 298.15 | 0.482 | 12.355 | -3.684 |
S.L.P.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 1,806 | 342 | -108.36697 | 21.144 | 298.15 | 0.371 | 12.795 | -3.815 |
S.W.Y.A.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 49 | 2,097 | 1,529 | -144.60544 | 5.948 | 298.15 | 0.908 | 12.204 | -3.639 |
L.L.Q.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 45 | 8,136 | 4,373 | -140.27654 | 74.864 | 298.15 | 0.192 | 14.001 | -4.174 |
S.G.Mev.Y.MeT | CC(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](CO)C(=O)NCC(=O)N1C | 5 | 75 | 38 | 2,338 | 781 | -119.7412 | 20.886 | 298.15 | 0.471 | 13.009 | -3.878 |
C.N.I.Mew.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 85 | 45 | 1,789 | 833 | -137.84739 | 30.714 | 298.15 | 0.859 | 10.965 | -3.269 |
Men.Y.q.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 72 | 39 | 955 | 510 | -121.4376 | 37.452 | 298.15 | 0.282 | 8.525 | -2.542 |
N.F.S.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 39 | 503 | 135 | -122.1659 | 39.562 | 298.15 | 0.336 | 9.721 | -2.898 |
Mes.i.i.A.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 5 | 69 | 32 | 2,983 | 728 | -103.04068 | 19.494 | 298.15 | 0.4 | 13.112 | -3.909 |
MeC.S.N.F.MeC | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]1CS | 5 | 73 | 39 | 2,423 | 1,368 | -121.41619 | 11.01 | 298.15 | 0.891 | 12.128 | -3.616 |
F.T.G.A.Q | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 36 | 771 | 331 | -111.7648 | 39.774 | 298.15 | 0.582 | 9.026 | -2.691 |
S.Mey.Q.MeY.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 87 | 47 | 3,951 | 1,909 | -145.2021 | 10.35 | 298.15 | 0.724 | 12.881 | -3.84 |
P.I.G.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O | 5 | 73 | 34 | 2,513 | 742 | -106.4604 | 23.01 | 298.15 | 0.616 | 13.095 | -3.904 |
A.N.A.A.Q | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 61 | 32 | 1,068 | 441 | -102.47235 | 35.469 | 298.15 | 0.308 | 9.554 | -2.849 |
I.T.P.P.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 41 | 1,522 | 360 | -125.41224 | 36.312 | 298.15 | 0.383 | 11.922 | -3.555 |
F.G.F.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 75 | 41 | 340 | 231 | -123.48366 | 61.529 | 298.15 | 0.742 | 6.204 | -1.85 |
I.A.S.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 70 | 35 | 1,506 | 572 | -108.43134 | 49.943 | 298.15 | 0.317 | 11.241 | -3.352 |
p.W.G.Mec.Mec | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 5 | 73 | 39 | 2,793 | 1,549 | -117.58536 | 7.093 | 298.15 | 0.981 | 12.907 | -3.848 |
F.N.I.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 5 | 74 | 38 | 1,558 | 896 | -116.18453 | 27.271 | 298.15 | 0.681 | 10.6 | -3.16 |
S.Y.MeY.A.y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 48 | 2,245 | 1,128 | -144.10783 | 5.055 | 298.15 | 0.583 | 12.012 | -3.581 |
W.W.N.V.V | CC(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](C(C)C)NC1=O | 5 | 94 | 50 | 975 | 304 | -147.57613 | 81.215 | 298.15 | 0.317 | 10.224 | -3.048 |
V.Q.V.S.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 40 | 1,248 | 394 | -124.43029 | 56.923 | 298.15 | 0.32 | 11.336 | -3.38 |
V.G.I.W.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 37 | 1,836 | 885 | -112.10791 | 32.487 | 298.15 | 0.523 | 11.359 | -3.387 |
W.Q.Y.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 48 | 2,443 | 1,619 | -144.80382 | 17.618 | 298.15 | 0.81 | 11.257 | -3.356 |
P.F.G.V.q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 74 | 38 | 834 | 247 | -116.1959 | 42.892 | 298.15 | 0.645 | 9.584 | -2.857 |
l.C.MeV.s.C | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 71 | 34 | 3,963 | 2,083 | -109.53623 | 5.84 | 298.15 | 0.789 | 14.415 | -4.298 |
N.W.V.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 49 | 526 | 242 | -145.30507 | 59.604 | 298.15 | 0.668 | 7.627 | -2.274 |
w.t.P.Mey.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 49 | 5,852 | 3,155 | -146.80317 | 8.115 | 298.15 | 0.805 | 14.911 | -4.446 |
W.N.G.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 73 | 41 | 166 | 166 | -126.00225 | 40.366 | 298.15 | 0.495 | 3.46 | -1.032 |
N.V.N.MeV.G | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 35 | 1,895 | 337 | -111.97009 | 27.851 | 298.15 | 0.267 | 12.035 | -3.588 |
G.A.MeW.MeW.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 82 | 45 | 2,252 | 950 | -131.65386 | 11.761 | 298.15 | 0.711 | 13.182 | -3.93 |
Mec.Y.I.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 89 | 47 | 3,810 | 2,285 | -143.48535 | 11.068 | 298.15 | 0.939 | 13.83 | -4.123 |
t.Q.I.F.A | 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](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 40 | 4,135 | 1,289 | -124.43305 | 21.345 | 298.15 | 1.083 | 12.436 | -3.708 |
C.I.W.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 85 | 45 | 4,934 | 2,577 | -134.32216 | 17.946 | 298.15 | 0.81 | 12.218 | -3.643 |
G.MeW.N.q.Meq | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H]1CCC(N)=O | 5 | 85 | 46 | 1,621 | 733 | -141.09857 | 20.756 | 298.15 | 1.017 | 10.897 | -3.249 |
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