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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
G.A.F.P.A.P | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 75 | 39 | 282 | 52 | -118.35683 | 21.913 | 298.15 | 0.416 | 10.15 | -3.026 |
V.F.G.P.Mes.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 78 | 40 | 2,216 | 865 | -123.42211 | 25.173 | 298.15 | 0.745 | 11.848 | -3.532 |
s.S.A.G.F.T | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 73 | 39 | 1,549 | 862 | -123.06106 | 13.81 | 298.15 | 0.704 | 11.53 | -3.438 |
Men.Q.N.s.N.i | CC[C@@H](C)[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](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 92 | 48 | 937 | 251 | -154.53838 | 46.673 | 298.15 | 0.481 | 9.672 | -2.884 |
c.Mel.Y.F.S.c | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N1C | 6 | 96 | 50 | 4,545 | 2,725 | -153.05869 | 8.108 | 298.15 | 0.92 | 13.662 | -4.073 |
V.G.L.Y.Y.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 55 | 2,492 | 893 | -165.55046 | 25.689 | 298.15 | 0.627 | 13.344 | -3.979 |
MeT.I.Y.C.Mei.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 114 | 57 | 5,001 | 1,770 | -173.3952 | 51.313 | 298.15 | 0.477 | 13.072 | -3.897 |
MeW.I.c.p.N.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)NC1=O | 6 | 96 | 50 | 1,681 | 713 | -152.76348 | 27.194 | 298.15 | 0.559 | 11.009 | -3.282 |
Y.G.W.V.N.MeG | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 50 | 1,544 | 800 | -150.40976 | 30.135 | 298.15 | 0.457 | 11.289 | -3.366 |
Y.I.Mes.Mei.Mec.A | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](CO)C(=O)N1C | 6 | 100 | 48 | 5,996 | 2,058 | -150.74909 | 19.624 | 298.15 | 0.659 | 14.084 | -4.199 |
A.P.Q.F.i.Mev | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 99 | 48 | 2,691 | 524 | -148.02728 | 46.633 | 298.15 | 0.328 | 12.637 | -3.768 |
T.L.P.V.Mew.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 109 | 52 | 4,715 | 1,356 | -159.67358 | 50.714 | 298.15 | 0.357 | 12.741 | -3.799 |
T.T.C.C.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 82 | 44 | 1,156 | 739 | -139.96856 | 13.781 | 298.15 | 0.607 | 10.101 | -3.012 |
A.V.V.Q.G.l | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 85 | 40 | 1,529 | 315 | -127.81728 | 79.728 | 298.15 | 0.074 | 12.44 | -3.709 |
G.N.T.W.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 51 | 1,142 | 663 | -152.5571 | 17.741 | 298.15 | 1.037 | 10.47 | -3.122 |
f.V.G.G.Mec.Men | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)CNC(=O)CNC1=O | 6 | 81 | 42 | 1,171 | 241 | -130.10955 | 76.691 | 298.15 | 0.296 | 10.852 | -3.236 |
W.Y.Y.L.Met.t | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 116 | 61 | 3,444 | 1,572 | -183.68384 | 10.332 | 298.15 | 0.665 | 13.204 | -3.937 |
G.V.S.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 70 | 34 | 825 | 113 | -109.54704 | 67.712 | 298.15 | 0.181 | 11.12 | -3.315 |
W.F.S.Y.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 104 | 58 | 1,155 | 881 | -172.61143 | 6.165 | 298.15 | 0.942 | 10.874 | -3.242 |
Mef.W.G.C.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 56 | 2,478 | 1,368 | -165.21126 | 13.409 | 298.15 | 0.564 | 12.353 | -3.683 |
i.G.V.Mey.S.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC1=O | 6 | 97 | 49 | 3,318 | 1,745 | -149.73099 | 39.839 | 298.15 | 0.389 | 13.155 | -3.922 |
A.Q.MeV.Q.MeV.y | CC(C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 103 | 51 | 2,926 | 1,151 | -159.60644 | 32.509 | 298.15 | 0.258 | 12.396 | -3.696 |
T.T.S.Q.Q.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 49 | 321 | 139 | -155.06858 | 44.785 | 298.15 | 0.383 | 8.509 | -2.537 |
t.Mei.C.MeV.Mei.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 6 | 98 | 44 | 6,335 | 1,311 | -141.29363 | 31.007 | 298.15 | 0.459 | 13.099 | -3.906 |
V.a.MeN.G.C.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C)NC1=O | 6 | 82 | 43 | 1,928 | 424 | -134.19103 | 35.401 | 298.15 | 0.572 | 12.076 | -3.6 |
s.V.Y.Mel.MeV.MeG | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 99 | 47 | 6,769 | 1,676 | -147.51002 | 18.199 | 298.15 | 0.586 | 15.41 | -4.594 |
F.Y.P.a.S.S | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 87 | 47 | 1,142 | 604 | -143.29228 | 20.848 | 298.15 | 0.831 | 10.029 | -2.99 |
Y.Y.S.C.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 56 | 1,279 | 946 | -169.85426 | 10.526 | 298.15 | 0.784 | 10.298 | -3.07 |
n.G.L.S.n.Mec | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 79 | 41 | 1,852 | 783 | -132.11768 | 33.318 | 298.15 | 0.642 | 10.467 | -3.121 |
W.S.MeV.Meq.S.MeY | CC(C)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 109 | 57 | 3,953 | 1,633 | -174.36804 | 21.399 | 298.15 | 0.518 | 12.987 | -3.872 |
F.V.n.Q.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 106 | 53 | 3,476 | 533 | -165.20111 | 72.802 | 298.15 | 0.205 | 12.375 | -3.69 |
Q.F.Met.Q.a.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 98 | 50 | 2,318 | 803 | -157.33639 | 72.637 | 298.15 | 0.373 | 10.818 | -3.225 |
G.Mev.F.MeN.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)CNC1=O | 6 | 106 | 54 | 1,805 | 545 | -162.1646 | 62.873 | 298.15 | 0.275 | 13.253 | -3.952 |
Men.S.Q.c.Mey.P | CN1C(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 94 | 50 | 1,561 | 646 | -156.4105 | 16.294 | 298.15 | 0.705 | 11.472 | -3.42 |
C.L.S.C.Mey.S | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 87 | 45 | 2,192 | 1,284 | -142.23276 | 36.002 | 298.15 | 0.671 | 10.488 | -3.127 |
MeL.P.F.C.F.S | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 98 | 50 | 2,296 | 1,083 | -151.05708 | 41.656 | 298.15 | 0.463 | 11.895 | -3.547 |
G.I.I.Q.Mec.s | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 87 | 42 | 5,349 | 2,156 | -135.11712 | 16.909 | 298.15 | 0.827 | 13.766 | -4.104 |
S.c.Mec.Mev.C.T | CC(C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 6 | 80 | 40 | 3,115 | 1,904 | -129.68044 | 31.099 | 298.15 | 0.812 | 12.317 | -3.672 |
p.Q.Met.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 6 | 93 | 44 | 2,359 | 469 | -140.37327 | 21.94 | 298.15 | 0.38 | 13.689 | -4.081 |
Mev.MeS.S.W.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 101 | 50 | 2,964 | 1,006 | -154.23041 | 46.086 | 298.15 | 0.342 | 12.428 | -3.705 |
l.l.Meq.Mef.A.MeN | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 6 | 108 | 52 | 4,949 | 829 | -161.86475 | 66.489 | 298.15 | 0.157 | 14.11 | -4.207 |
F.T.MeL.MeS.F.Mec | CC(C)C[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 104 | 52 | 3,466 | 1,409 | -159.29941 | 55.081 | 298.15 | 0.494 | 11.638 | -3.47 |
T.w.N.N.n.c | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 91 | 51 | 428 | 301 | -158.08936 | 22.053 | 298.15 | 0.769 | 7.763 | -2.315 |
P.I.s.C.Q.s | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC1=O | 6 | 83 | 42 | 901 | 460 | -135.01559 | 29.144 | 298.15 | 0.553 | 8.665 | -2.583 |
Men.a.F.Mei.Mei.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 102 | 49 | 3,048 | 419 | -153.09497 | 59.716 | 298.15 | 0.147 | 12.829 | -3.825 |
L.Meq.l.G.l.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 98 | 45 | 4,828 | 1,920 | -144.55035 | 60.13 | 298.15 | 0.343 | 13.835 | -4.125 |
V.V.L.Met.V.l | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 103 | 45 | 6,434 | 1,296 | -144.39077 | 59.988 | 298.15 | 0.279 | 14.773 | -4.405 |
W.I.Y.Y.A.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 57 | 2,304 | 1,476 | -170.10773 | 19.804 | 298.15 | 0.503 | 12.286 | -3.663 |
N.T.A.T.A.P | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 76 | 39 | 715 | 191 | -125.44008 | 50.627 | 298.15 | 0.443 | 10.246 | -3.055 |
I.Mel.Q.G.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 94 | 43 | 3,725 | 877 | -137.31482 | 65.209 | 298.15 | 0.259 | 14.615 | -4.358 |
F.MeL.f.W.MeC.P | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 114 | 59 | 5,104 | 1,442 | -172.79572 | 15.391 | 298.15 | 0.572 | 14.453 | -4.309 |
A.Q.p.C.F.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 48 | 1,401 | 617 | -148.27251 | 24.381 | 298.15 | 0.693 | 10.368 | -3.091 |
MeT.Q.MeT.W.I.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 111 | 55 | 3,060 | 839 | -172.14783 | 85.19 | 298.15 | 0.118 | 13.114 | -3.91 |
Y.W.A.P.V.S | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 96 | 51 | 1,513 | 864 | -153.30107 | 23.389 | 298.15 | 0.51 | 11.139 | -3.321 |
S.S.G.C.y.S | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N1 | 6 | 72 | 40 | 1,384 | 1,268 | -127.21321 | 3.886 | 298.15 | 1.052 | 11.355 | -3.386 |
Q.Q.G.Y.V.s | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC1=O | 6 | 89 | 47 | 954 | 298 | -147.84452 | 31.789 | 298.15 | 0.484 | 9.64 | -2.874 |
S.F.N.Q.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 47 | 1,437 | 575 | -146.9267 | 30.816 | 298.15 | 0.669 | 11.2 | -3.339 |
P.MeG.MeA.I.V.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 92 | 44 | 4,472 | 717 | -135.19224 | 45.827 | 298.15 | 0.382 | 13.649 | -4.069 |
c.G.Y.Y.T.c | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 6 | 85 | 47 | 2,068 | 1,541 | -144.4728 | 13.107 | 298.15 | 1.278 | 11.071 | -3.301 |
S.I.A.Mey.A.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 6 | 84 | 42 | 2,731 | 1,005 | -131.67742 | 28.134 | 298.15 | 0.536 | 12.41 | -3.7 |
Q.T.P.MeN.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 47 | 1,059 | 460 | -151.10035 | 28.766 | 298.15 | 0.561 | 10.901 | -3.25 |
a.L.w.T.V.P | CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 48 | 5,220 | 1,770 | -147.01251 | 48.068 | 298.15 | 0.667 | 12.772 | -3.808 |
S.I.N.S.F.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 89 | 46 | 1,177 | 285 | -145.39539 | 27.168 | 298.15 | 0.41 | 10.907 | -3.252 |
A.V.P.W.N.Q | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 50 | 1,306 | 329 | -152.76796 | 31.614 | 298.15 | 0.539 | 10.641 | -3.173 |
I.s.V.w.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC1=O | 6 | 105 | 54 | 1,083 | 360 | -164.7175 | 72.497 | 298.15 | 0.157 | 12.087 | -3.604 |
I.T.P.W.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 47 | 2,391 | 589 | -143.84091 | 43.083 | 298.15 | 0.46 | 11.592 | -3.456 |
P.Y.P.Q.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 54 | 4,899 | 2,484 | -162.81849 | 5.711 | 298.15 | 0.913 | 13.681 | -4.079 |
V.A.G.N.Y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 90 | 45 | 3,757 | 851 | -140.44181 | 50.671 | 298.15 | 0.589 | 12.822 | -3.823 |
P.C.w.G.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 84 | 46 | 527 | 364 | -140.91902 | 20.184 | 298.15 | 0.926 | 8.465 | -2.524 |
f.W.MeI.MeI.L.S | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 118 | 57 | 9,560 | 3,710 | -172.39608 | 65.657 | 298.15 | 0.355 | 14.513 | -4.327 |
y.l.S.V.l.y | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 53 | 4,734 | 2,079 | -163.31813 | 60.462 | 298.15 | 0.258 | 13.252 | -3.951 |
Y.G.L.P.P.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 82 | 42 | 2,481 | 998 | -128.75986 | 13.543 | 298.15 | 0.911 | 12.731 | -3.796 |
L.Men.G.Mey.Y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(N)=O)C(=O)NCC(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 110 | 55 | 5,973 | 1,466 | -168.9028 | 36.89 | 298.15 | 0.298 | 12.2 | -3.637 |
MeN.C.Mel.Mec.F.S | CC(C)C[C@@H]1C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 95 | 48 | 3,281 | 1,157 | -150.08937 | 33.083 | 298.15 | 0.645 | 12.775 | -3.809 |
W.I.L.L.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 116 | 58 | 8,763 | 5,542 | -172.99285 | 29.439 | 298.15 | 0.789 | 13.592 | -4.053 |
Mes.T.Q.Mei.V.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 107 | 53 | 4,893 | 777 | -164.90976 | 9.483 | 298.15 | 0.586 | 13.809 | -4.117 |
W.S.I.L.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 111 | 52 | 8,236 | 5,008 | -160.67938 | 13.233 | 298.15 | 0.715 | 14.045 | -4.188 |
A.W.G.Q.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 6 | 91 | 47 | 562 | 142 | -143.10712 | 26.091 | 298.15 | 0.342 | 10.36 | -3.089 |
I.V.Mew.V.Mew.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 116 | 58 | 7,198 | 2,836 | -173.80844 | 17.95 | 298.15 | 0.477 | 13.304 | -3.966 |
T.F.A.T.F.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 55 | 1,436 | 494 | -162.86006 | 49.085 | 298.15 | 0.49 | 10.697 | -3.189 |
N.G.L.G.MeA.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)CNC1=O | 6 | 76 | 37 | 2,303 | 449 | -118.31258 | 31.885 | 298.15 | 0.508 | 13.51 | -4.028 |
I.I.A.L.Q.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 6 | 101 | 46 | 5,812 | 1,769 | -147.71648 | 65.05 | 298.15 | 0.148 | 14.374 | -4.286 |
MeY.F.n.T.N.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 53 | 714 | 183 | -163.62826 | 24.908 | 298.15 | 0.349 | 10.544 | -3.144 |
C.W.y.P.w.P | O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 6 | 108 | 60 | 1,883 | 1,738 | -174.11058 | 6.992 | 298.15 | 1.256 | 10.87 | -3.241 |
Men.N.V.Q.P.A | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 88 | 45 | 610 | 151 | -142.96861 | 39.325 | 298.15 | 0.164 | 10.843 | -3.233 |
V.Mef.Q.A.F.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 106 | 55 | 2,266 | 121 | -162.98447 | 39.86 | 298.15 | 0.225 | 13.663 | -4.074 |
F.N.Mes.L.Men.MeC | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 98 | 50 | 4,933 | 1,487 | -156.5066 | 25.624 | 298.15 | 0.681 | 13.15 | -3.921 |
a.P.W.MeA.Y.Y | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 103 | 56 | 2,283 | 1,086 | -165.04279 | 23.244 | 298.15 | 0.737 | 11.503 | -3.43 |
A.P.MeL.MeV.Y.MeF | CC(C)C[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 109 | 53 | 9,878 | 1,486 | -160.48614 | 14.103 | 298.15 | 0.503 | 16.227 | -4.838 |
W.MeC.MeG.MeG.l.P | CC(C)C[C@H]1NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 46 | 3,788 | 1,306 | -139.85054 | 25.786 | 298.15 | 0.581 | 12.408 | -3.699 |
G.I.Q.T.MeA.p | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 84 | 41 | 2,162 | 580 | -130.86895 | 57.822 | 298.15 | 0.371 | 11.521 | -3.435 |
P.S.C.F.G.W | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 6 | 87 | 48 | 1,096 | 899 | -142.9689 | 16.653 | 298.15 | 1.188 | 8.919 | -2.659 |
G.N.Y.A.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 81 | 42 | 1,044 | 249 | -130.94654 | 35.343 | 298.15 | 0.438 | 11.79 | -3.515 |
Mel.N.W.Y.Y.MeA | CC(C)C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C | 6 | 115 | 61 | 3,995 | 1,122 | -182.04592 | 31.178 | 298.15 | 0.882 | 13.111 | -3.909 |
G.G.V.A.Q.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 73 | 36 | 757 | 55 | -115.14944 | 38.938 | 298.15 | 0.257 | 11.385 | -3.395 |
V.Men.Y.Men.Y.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 106 | 57 | 2,032 | 770 | -175.56832 | 41.148 | 298.15 | 0.308 | 12.039 | -3.589 |
G.P.A.Y.W.T | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 49 | 2,072 | 1,090 | -146.97029 | 13.081 | 298.15 | 0.68 | 11.558 | -3.446 |
S.V.L.C.F.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 101 | 52 | 3,777 | 1,896 | -156.64732 | 17.433 | 298.15 | 0.668 | 12.313 | -3.671 |
P.MeQ.T.P.A.F | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 92 | 47 | 2,117 | 551 | -144.75336 | 12.67 | 298.15 | 0.559 | 12.735 | -3.797 |
T.MeT.I.V.Y.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 51 | 3,081 | 899 | -161.2491 | 38.724 | 298.15 | 0.334 | 12.635 | -3.767 |
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