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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.i.N.V.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 42 | 6,466 | 3,513 | -129.86565 | 34.124 | 298.15 | 0.7 | 13.813 | -4.118 |
A.MeN.f.p.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 5 | 75 | 39 | 1,755 | 343 | -120.25595 | 40.019 | 298.15 | 0.606 | 10.853 | -3.236 |
T.A.W.W.Mel | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 94 | 49 | 3,574 | 1,268 | -145.14706 | 46.483 | 298.15 | 0.628 | 12.781 | -3.811 |
P.F.T.MeY.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 96 | 52 | 1,680 | 883 | -152.18802 | 21.531 | 298.15 | 0.936 | 10.761 | -3.208 |
Mec.F.Y.MeG.Mes | CN1CC(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 5 | 79 | 42 | 2,956 | 882 | -127.47539 | 15.323 | 298.15 | 0.627 | 13.671 | -4.076 |
Mes.MeY.T.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 5 | 86 | 46 | 1,856 | 781 | -139.20634 | 22.464 | 298.15 | 0.464 | 11.932 | -3.557 |
I.N.S.t.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 1,498 | 493 | -110.43983 | 28.508 | 298.15 | 0.33 | 11.067 | -3.3 |
L.I.L.V.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 84 | 37 | 6,503 | 2,101 | -118.87825 | 23.846 | 298.15 | 0.545 | 13.969 | -4.165 |
F.W.L.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 45 | 3,859 | 1,986 | -133.33151 | 42.021 | 298.15 | 0.487 | 12.078 | -3.601 |
Q.W.C.I.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](CS)NC1=O | 5 | 82 | 43 | 2,465 | 1,505 | -131.43103 | 12.827 | 298.15 | 0.969 | 11.456 | -3.416 |
n.C.MeA.N.N | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 66 | 36 | 1,593 | 836 | -115.3822 | 28.966 | 298.15 | 0.856 | 9.695 | -2.891 |
Y.Mei.V.C.C | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 81 | 40 | 4,607 | 2,108 | -124.43625 | 14.104 | 298.15 | 0.713 | 13.393 | -3.993 |
N.A.L.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 41 | 2,832 | 1,393 | -127.60911 | 51.484 | 298.15 | 0.385 | 12.286 | -3.663 |
P.A.Q.V.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 805 | 270 | -119.36007 | 57.73 | 298.15 | 0.412 | 9.643 | -2.875 |
C.F.W.L.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 84 | 44 | 4,961 | 2,778 | -130.24367 | 15.814 | 298.15 | 1.017 | 13.604 | -4.056 |
Mes.P.Mes.P.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CO | 5 | 77 | 40 | 1,624 | 606 | -124.05304 | 39.997 | 298.15 | 0.69 | 9.871 | -2.943 |
G.Y.I.Q.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 1,248 | 571 | -125.34169 | 33.903 | 298.15 | 0.554 | 11.057 | -3.297 |
I.Y.S.MeA.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 38 | 973 | 202 | -119.74207 | 47.515 | 298.15 | 0.335 | 10.932 | -3.259 |
V.N.T.n.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 79 | 42 | 1,706 | 948 | -131.83983 | 26.242 | 298.15 | 0.599 | 10.512 | -3.134 |
MeV.Mec.N.G.Met | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 5 | 71 | 35 | 3,200 | 878 | -112.78506 | 40.254 | 298.15 | 0.494 | 13.318 | -3.971 |
Y.F.I.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 77 | 40 | 3,941 | 1,817 | -120.16278 | 6.19 | 298.15 | 0.945 | 13.931 | -4.153 |
V.I.A.C.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 70 | 34 | 2,556 | 854 | -108.72242 | 28.996 | 298.15 | 0.468 | 11.498 | -3.428 |
V.V.Y.Q.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 39 | 1,595 | 402 | -121.2781 | 1.367 | 298.15 | 0.912 | 11.588 | -3.455 |
W.MeQ.Y.MeQ.C | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 96 | 52 | 2,715 | 1,740 | -156.81535 | 22.063 | 298.15 | 0.904 | 11.775 | -3.511 |
I.I.T.W.I | 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)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 95 | 45 | 2,898 | 891 | -138.34444 | 66.238 | 298.15 | 0.206 | 13.47 | -4.016 |
Mef.L.T.N.Y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 47 | 2,692 | 1,136 | -143.39822 | 31.042 | 298.15 | 0.648 | 12.34 | -3.679 |
C.Y.I.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 72 | 37 | 3,565 | 2,118 | -114.9341 | 6.448 | 298.15 | 1.031 | 13.025 | -3.884 |
MeV.W.G.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 93 | 48 | 2,200 | 1,172 | -141.07328 | 54.599 | 298.15 | 0.301 | 12.781 | -3.811 |
f.A.V.s.Mel | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N1C | 5 | 79 | 38 | 1,955 | 456 | -117.93415 | 58.422 | 298.15 | 0.243 | 11.857 | -3.535 |
MeQ.Q.Mef.C.G | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccccc1 | 5 | 78 | 41 | 1,291 | 624 | -126.94139 | 18.091 | 298.15 | 0.779 | 10.374 | -3.093 |
A.N.MeY.i.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 90 | 46 | 2,676 | 612 | -139.3286 | 58.437 | 298.15 | 0.553 | 11.984 | -3.573 |
P.t.W.y.W | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 54 | 3,480 | 2,431 | -156.76854 | 5.862 | 298.15 | 0.919 | 12.273 | -3.659 |
Meq.T.Mef.F.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 101 | 54 | 1,871 | 772 | -158.78737 | 41.682 | 298.15 | 0.197 | 11.284 | -3.364 |
A.Met.V.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 5 | 86 | 42 | 5,031 | 1,868 | -128.84565 | 39.99 | 298.15 | 0.529 | 13.059 | -3.894 |
N.A.MeS.Q.MeS | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 5 | 69 | 36 | 968 | 267 | -116.9346 | 41.197 | 298.15 | 0.526 | 10.074 | -3.004 |
Mes.MeV.Y.L.Mel | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 95 | 44 | 7,242 | 1,835 | -137.84191 | 23.653 | 298.15 | 0.462 | 15.674 | -4.673 |
N.F.G.G.S | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 59 | 33 | 286 | 215 | -102.25667 | 52.372 | 298.15 | 0.939 | 5.81 | -1.732 |
Y.S.S.F.w | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 5 | 87 | 49 | 1,287 | 1,019 | -144.59375 | 16.446 | 298.15 | 0.849 | 9.186 | -2.739 |
N.S.I.F.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 1,749 | 872 | -137.05796 | 13.412 | 298.15 | 0.743 | 11.86 | -3.536 |
N.V.V.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 2,783 | 743 | -130.7793 | 46.825 | 298.15 | 0.447 | 12.51 | -3.73 |
L.Mef.i.S.N | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 86 | 42 | 4,212 | 1,396 | -130.75914 | 25.383 | 298.15 | 0.636 | 13.383 | -3.99 |
T.F.W.F.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 49 | 1,103 | 486 | -143.68695 | 23.546 | 298.15 | 0.748 | 10.314 | -3.075 |
T.Y.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 41 | 3,860 | 1,559 | -129.24356 | 25.886 | 298.15 | 0.554 | 12.7 | -3.786 |
Mev.F.A.A.Mev | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 78 | 37 | 2,845 | 121 | -113.86792 | 39.245 | 298.15 | 0.147 | 14.849 | -4.427 |
Y.Met.Q.p.W | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 93 | 50 | 2,525 | 1,728 | -150.13437 | 16.91 | 298.15 | 1.104 | 11.597 | -3.458 |
MeG.P.V.MeG.t | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@@H]([C@H](C)O)NC(=O)CN(C)C1=O | 5 | 64 | 31 | 900 | 69 | -98.87038 | 45.136 | 298.15 | 0.37 | 11.815 | -3.523 |
F.A.N.G.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 42 | 1,106 | 679 | -123.99278 | 11.191 | 298.15 | 0.757 | 10.447 | -3.115 |
T.T.I.W.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 42 | 1,248 | 631 | -130.64301 | 63.185 | 298.15 | 0.21 | 9.875 | -2.944 |
w.MeF.Q.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 107 | 57 | 1,776 | 656 | -165.62971 | 25.06 | 298.15 | 0.526 | 10.978 | -3.273 |
I.L.Y.N.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 94 | 48 | 2,930 | 1,761 | -146.57289 | 25.276 | 298.15 | 0.483 | 11.865 | -3.537 |
A.L.F.T.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 73 | 36 | 3,048 | 844 | -111.60382 | 15.632 | 298.15 | 0.666 | 13.292 | -3.963 |
n.Mel.Mel.MeG.MeG | CC(C)C[C@@H]1C(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C | 5 | 78 | 36 | 5,865 | 497 | -114.96664 | 29.011 | 298.15 | 0.625 | 14.559 | -4.341 |
S.S.V.P.V | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 68 | 33 | 972 | 264 | -106.09559 | 31.701 | 298.15 | 0.347 | 10.324 | -3.078 |
G.MeG.C.G.Y | CN1CC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC1=O | 5 | 56 | 31 | 1,054 | 545 | -95.85411 | 14.159 | 298.15 | 0.853 | 10.298 | -3.07 |
S.C.G.N.f | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 63 | 35 | 721 | 586 | -108.67278 | 14.193 | 298.15 | 0.67 | 7.501 | -2.236 |
N.F.L.W.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 1,835 | 1,168 | -140.72607 | 11.79 | 298.15 | 0.836 | 11.811 | -3.522 |
t.T.I.L.Mel | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 88 | 39 | 5,886 | 2,544 | -126.11319 | 11.199 | 298.15 | 0.547 | 14.121 | -4.21 |
N.G.F.Q.N | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 72 | 40 | 377 | 274 | -123.85733 | 21.837 | 298.15 | 0.652 | 6.586 | -1.964 |
F.Mel.I.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 42 | 3,973 | 888 | -129.59374 | 22.025 | 298.15 | 0.353 | 13.793 | -4.112 |
F.s.Mes.MeI.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N(C)[C@H](CO)C(=O)N1C | 5 | 91 | 47 | 2,795 | 790 | -141.46431 | 20.703 | 298.15 | 0.483 | 11.749 | -3.503 |
L.N.MeT.Q.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=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 | 88 | 45 | 2,868 | 1,432 | -141.34034 | 36.27 | 298.15 | 0.515 | 12.766 | -3.806 |
W.Q.l.p.Y | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 5 | 95 | 50 | 2,200 | 1,447 | -149.23531 | 25.926 | 298.15 | 0.81 | 9.969 | -2.972 |
A.Y.Y.Met.T | 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](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 44 | 1,422 | 428 | -135.54736 | 30.516 | 298.15 | 0.499 | 12.33 | -3.676 |
Y.P.W.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 53 | 1,319 | 1,040 | -154.62131 | 20.937 | 298.15 | 1.026 | 9.294 | -2.771 |
P.F.S.S.P | O=C1N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 5 | 70 | 37 | 896 | 654 | -113.64364 | 12.477 | 298.15 | 1.071 | 9.1 | -2.713 |
W.G.MeY.C.Mey | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 90 | 50 | 1,417 | 890 | -146.95645 | 15.056 | 298.15 | 0.677 | 10.601 | -3.161 |
V.I.A.p.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 2,248 | 268 | -106.46542 | 38.399 | 298.15 | 0.521 | 12.469 | -3.718 |
I.F.MeI.V.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 39 | 5,399 | 1,230 | -120.1976 | 22.212 | 298.15 | 0.443 | 14.224 | -4.241 |
S.L.L.A.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 81 | 36 | 6,697 | 2,541 | -115.70794 | 12.512 | 298.15 | 0.541 | 14.087 | -4.2 |
Q.G.Q.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 67 | 34 | 850 | 395 | -108.80645 | 8.615 | 298.15 | 0.44 | 10.71 | -3.193 |
W.G.I.T.Met | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 41 | 2,509 | 1,119 | -126.57752 | 38.801 | 298.15 | 0.451 | 12.141 | -3.62 |
W.Q.N.P.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 83 | 45 | 449 | 447 | -135.7575 | 11.536 | 298.15 | 1.007 | 7.665 | -2.285 |
P.Mes.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 69 | 34 | 1,791 | 561 | -110.15962 | 12.494 | 298.15 | 0.6 | 11.771 | -3.509 |
S.l.P.Y.N | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 41 | 3,741 | 2,525 | -127.49696 | 11.35 | 298.15 | 0.922 | 12.325 | -3.675 |
MeQ.V.A.F.f | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 86 | 44 | 1,106 | 296 | -132.0908 | 44.447 | 298.15 | 0.248 | 11.683 | -3.483 |
MeS.MeV.MeW.C.W | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 95 | 50 | 4,062 | 1,606 | -148.37634 | 19.49 | 298.15 | 0.601 | 14.034 | -4.184 |
V.F.W.MeT.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 88 | 46 | 4,334 | 1,938 | -137.47897 | 13.257 | 298.15 | 0.594 | 13.592 | -4.052 |
Mel.F.F.G.F | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 89 | 46 | 4,941 | 2,090 | -134.14248 | 10.957 | 298.15 | 0.801 | 14.634 | -4.363 |
Q.MeV.Mei.I.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 93 | 41 | 5,506 | 1,129 | -130.81112 | 70.988 | 298.15 | 0.225 | 14.658 | -4.37 |
n.S.I.V.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 36 | 1,811 | 728 | -116.77405 | 28.071 | 298.15 | 0.366 | 11.94 | -3.56 |
W.MeN.P.MeL.C | CC(C)C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 88 | 45 | 2,556 | 1,137 | -136.66908 | 10.328 | 298.15 | 0.562 | 13.148 | -3.92 |
Meq.G.Meq.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 5 | 73 | 36 | 1,860 | 705 | -115.13304 | 36.13 | 298.15 | 0.349 | 11.544 | -3.442 |
L.Meq.G.A.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 67 | 33 | 1,834 | 679 | -105.55662 | 16.386 | 298.15 | 0.438 | 12.234 | -3.648 |
Q.Mei.Mew.G.MeW | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 100 | 52 | 5,394 | 2,115 | -153.89897 | 25.439 | 298.15 | 0.668 | 13.995 | -4.173 |
W.A.W.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 91 | 48 | 4,305 | 2,564 | -141.97609 | 14.689 | 298.15 | 0.693 | 13.408 | -3.997 |
S.Q.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](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 71 | 36 | 1,097 | 384 | -116.03697 | 39.303 | 298.15 | 0.505 | 10.096 | -3.01 |
W.Y.I.S.S | CC[C@H](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](CO)NC1=O | 5 | 86 | 46 | 1,112 | 454 | -139.20354 | 22.371 | 298.15 | 0.772 | 11.299 | -3.369 |
Mel.L.p.Mel.Met | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 94 | 41 | 10,497 | 1,327 | -130.53376 | 28.345 | 298.15 | 0.502 | 15.928 | -4.749 |
MeQ.Men.W.T.MeV | CC(C)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 94 | 48 | 2,837 | 666 | -148.16388 | 47.677 | 298.15 | 0.565 | 12.366 | -3.687 |
S.Q.Y.c.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 42 | 131 | 102 | -131.92239 | 41.392 | 298.15 | 0.631 | 5.243 | -1.563 |
F.c.G.L.Mev | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 76 | 37 | 4,160 | 1,783 | -113.94702 | 33.418 | 298.15 | 0.599 | 12.836 | -3.827 |
V.S.I.Mey.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 89 | 42 | 4,257 | 1,045 | -131.50703 | 44.449 | 298.15 | 0.511 | 12.91 | -3.849 |
MeY.F.G.V.y | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 47 | 3,060 | 1,343 | -139.13448 | 20.5 | 298.15 | 0.624 | 12.661 | -3.775 |
MeL.T.l.MeN.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 91 | 41 | 4,696 | 1,492 | -131.70991 | 44.688 | 298.15 | 0.354 | 13.863 | -4.133 |
A.P.S.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 69 | 37 | 238 | 73 | -112.00336 | 39.209 | 298.15 | 0.548 | 8.06 | -2.403 |
A.F.F.F.Mec | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 45 | 3,626 | 1,760 | -131.05763 | 9.59 | 298.15 | 0.788 | 13.245 | -3.949 |
W.N.Q.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 51 | 1,766 | 1,063 | -153.56891 | 14.124 | 298.15 | 0.629 | 11.734 | -3.498 |
C.W.A.P.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 43 | 614 | 340 | -126.07258 | 17.714 | 298.15 | 0.44 | 8.471 | -2.526 |
V.F.Q.C.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 45 | 1,151 | 611 | -136.24493 | 44.562 | 298.15 | 0.398 | 10.206 | -3.043 |
V.C.A.a.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 61 | 30 | 1,202 | 224 | -94.88713 | 26.378 | 298.15 | 0.474 | 11.836 | -3.529 |
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