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.MeW.T.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 89 | 47 | 1,809 | 975 | -143.99101 | 11.589 | 298.15 | 0.745 | 11.145 | -3.323 |
N.MeV.Mec.MeF.c | CC(C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 81 | 41 | 4,132 | 1,399 | -126.85463 | 9.957 | 298.15 | 0.53 | 13.684 | -4.08 |
L.L.G.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1C | 5 | 78 | 35 | 6,828 | 2,514 | -112.54063 | 7.927 | 298.15 | 1.008 | 13.913 | -4.148 |
W.Mey.F.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 101 | 53 | 4,417 | 2,350 | -156.36435 | 21.757 | 298.15 | 0.761 | 13.495 | -4.024 |
P.S.Q.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 37 | 290 | 289 | -119.09043 | 14.829 | 298.15 | 1.021 | 7.213 | -2.15 |
W.l.Q.P.Q | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 47 | 789 | 396 | -143.10004 | 19.01 | 298.15 | 0.624 | 9.75 | -2.907 |
p.i.p.Mef.F | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 90 | 45 | 3,557 | 750 | -133.07081 | 13.403 | 298.15 | 0.679 | 13.781 | -4.109 |
G.P.G.T.N | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 56 | 30 | 164 | 84 | -95.86736 | 34.359 | 298.15 | 0.419 | 5.709 | -1.702 |
Q.N.C.P.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 37 | 449 | 446 | -116.37179 | 37 | 298.15 | 1.103 | 5.671 | -1.691 |
y.Q.c.w.F | NC(=O)CC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC1=O | 5 | 93 | 52 | 1,277 | 1,059 | -152.54596 | 14.596 | 298.15 | 0.969 | 9.825 | -2.929 |
G.W.A.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 38 | 2,271 | 969 | -115.27618 | 33.409 | 298.15 | 0.443 | 12.262 | -3.656 |
C.W.W.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 93 | 53 | 2,411 | 1,984 | -151.11882 | 11.273 | 298.15 | 1.164 | 10.421 | -3.107 |
L.T.P.S.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 35 | 943 | 233 | -111.42624 | 22.817 | 298.15 | 0.558 | 10.94 | -3.262 |
V.C.MeQ.T.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC1=O | 5 | 68 | 34 | 1,272 | 521 | -109.62115 | 42.724 | 298.15 | 0.559 | 10.183 | -3.036 |
S.S.a.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 62 | 31 | 1,327 | 566 | -101.67422 | 39.044 | 298.15 | 0.322 | 9.885 | -2.947 |
W.MeW.P.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 98 | 51 | 5,149 | 2,573 | -150.46693 | 21.655 | 298.15 | 0.579 | 12.582 | -3.751 |
MeQ.I.S.y.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 85 | 43 | 767 | 193 | -135.74532 | 41.246 | 298.15 | 0.318 | 11.116 | -3.314 |
S.I.G.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 62 | 32 | 1,098 | 595 | -104.09839 | 22.802 | 298.15 | 0.674 | 9.563 | -2.851 |
Q.L.G.T.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 71 | 35 | 1,033 | 396 | -111.70054 | 41.226 | 298.15 | 0.558 | 9.842 | -2.934 |
Mew.F.n.y.S | CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 93 | 52 | 1,438 | 633 | -153.36009 | 13.681 | 298.15 | 0.844 | 11.716 | -3.493 |
A.MeG.A.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C)C1=O | 5 | 58 | 29 | 208 | 17 | -90.63022 | 38.038 | 298.15 | 0.433 | 9.766 | -2.912 |
S.I.C.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 68 | 35 | 1,472 | 799 | -108.50857 | 12.903 | 298.15 | 0.67 | 11.553 | -3.445 |
I.F.C.A.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 79 | 38 | 5,947 | 3,024 | -117.11296 | 19.743 | 298.15 | 1.045 | 13.41 | -3.998 |
s.V.f.C.A | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 68 | 35 | 2,098 | 945 | -108.51498 | 29.943 | 298.15 | 0.596 | 11.145 | -3.323 |
Mes.F.I.N.c | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 2,059 | 937 | -124.50769 | 35.419 | 298.15 | 0.558 | 10.994 | -3.278 |
V.W.I.Mey.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)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 | 102 | 50 | 5,568 | 2,598 | -150.07814 | 56.484 | 298.15 | 0.318 | 14.22 | -4.24 |
W.p.Y.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 86 | 48 | 2,199 | 1,492 | -138.6248 | 8.182 | 298.15 | 1.158 | 11.605 | -3.46 |
S.V.W.P.C | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 76 | 40 | 1,447 | 860 | -121.58087 | 11.008 | 298.15 | 0.821 | 11.5 | -3.429 |
I.G.V.t.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 75 | 34 | 4,947 | 1,601 | -109.38021 | 32.87 | 298.15 | 0.655 | 11.99 | -3.575 |
A.Met.F.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 61 | 32 | 1,531 | 458 | -98.92878 | 43.784 | 298.15 | 0.708 | 11.389 | -3.396 |
G.T.G.G.S | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 5 | 46 | 25 | 652 | 403 | -81.7679 | 27.983 | 298.15 | 1.125 | 8.483 | -2.529 |
Y.W.N.W.Q | NC(=O)CC[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](Cc2ccc(O)cc2)NC1=O | 5 | 100 | 57 | 355 | 313 | -166.70198 | 30.718 | 298.15 | 0.76 | 6.27 | -1.869 |
S.S.T.Mey.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 77 | 41 | 621 | 242 | -130.30592 | 18.1 | 298.15 | 0.262 | 8.844 | -2.637 |
Q.S.F.N.F | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 82 | 45 | 181 | 115 | -136.31641 | 58.964 | 298.15 | 0.608 | 5.835 | -1.74 |
T.I.l.Mev.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 5 | 94 | 43 | 5,511 | 1,256 | -133.77078 | 33.961 | 298.15 | 0.34 | 14.665 | -4.372 |
I.Mes.Mes.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 77 | 36 | 2,484 | 696 | -117.50181 | 66.57 | 298.15 | 0.209 | 11.742 | -3.501 |
T.c.Y.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 37 | 2,949 | 1,969 | -115.75682 | 14.954 | 298.15 | 1.058 | 12.827 | -3.824 |
Mec.MeC.MeI.P.C | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 5 | 75 | 36 | 3,255 | 1,220 | -114.03086 | 16.438 | 298.15 | 0.772 | 13.504 | -4.026 |
C.T.I.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 72 | 37 | 2,631 | 1,469 | -115.75445 | 19.458 | 298.15 | 0.945 | 11.791 | -3.516 |
Met.T.W.C.Y | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 87 | 47 | 2,706 | 1,446 | -142.45673 | 10.585 | 298.15 | 0.796 | 12.869 | -3.837 |
MeC.C.Y.Mev.Mef | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 45 | 5,872 | 2,794 | -136.15079 | 4.999 | 298.15 | 0.871 | 14.915 | -4.447 |
c.N.L.a.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)CNC(=O)[C@@H](C)NC1=O | 5 | 61 | 31 | 1,634 | 679 | -99.22169 | 18.877 | 298.15 | 0.585 | 11.116 | -3.314 |
V.G.w.V.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 74 | 38 | 2,872 | 1,314 | -115.35749 | 26.139 | 298.15 | 0.662 | 12 | -3.578 |
MeT.W.G.Men.W | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 89 | 49 | 2,524 | 1,382 | -145.30406 | 21.932 | 298.15 | 0.741 | 11.634 | -3.469 |
A.V.T.Y.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 42 | 2,235 | 931 | -127.40273 | 23.482 | 298.15 | 0.345 | 12.006 | -3.58 |
Q.S.Mel.MeF.w | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 97 | 50 | 2,313 | 1,126 | -150.23048 | 34.907 | 298.15 | 0.43 | 12.329 | -3.676 |
A.I.G.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 66 | 31 | 2,920 | 1,103 | -99.87189 | 10.558 | 298.15 | 0.646 | 13.447 | -4.009 |
Q.Y.Q.P.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 80 | 43 | 361 | 247 | -133.18077 | 27.569 | 298.15 | 0.824 | 6.699 | -1.997 |
Q.W.V.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 42 | 2,043 | 635 | -128.11195 | 49.775 | 298.15 | 0.211 | 10.413 | -3.104 |
L.W.MeS.C.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 92 | 49 | 2,819 | 1,896 | -145.2196 | 6.739 | 298.15 | 0.622 | 12.816 | -3.821 |
L.T.L.V.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 41 | 8,005 | 2,706 | -127.43709 | 13.725 | 298.15 | 1.139 | 14.874 | -4.435 |
Y.P.Mel.F.S | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 88 | 45 | 3,235 | 1,599 | -135.88856 | 20.599 | 298.15 | 0.782 | 12.818 | -3.822 |
N.MeS.MeA.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 36 | 1,809 | 401 | -116.93628 | 36.156 | 298.15 | 0.387 | 11.58 | -3.453 |
Y.Mel.L.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 98 | 46 | 6,211 | 2,802 | -143.44477 | 75.844 | 298.15 | 0.262 | 13.608 | -4.057 |
P.I.T.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 1,020 | 273 | -129.76008 | 31.667 | 298.15 | 0.424 | 10.983 | -3.275 |
Mey.Mey.L.MeT.c | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 95 | 48 | 5,204 | 2,203 | -147.38483 | 10.905 | 298.15 | 0.59 | 14.462 | -4.312 |
S.C.S.N.F | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 67 | 37 | 356 | 274 | -115.90393 | 34.033 | 298.15 | 0.976 | 6.789 | -2.024 |
y.MeT.y.p.Y | C[C@@H](O)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 94 | 51 | 2,663 | 1,238 | -152.60526 | 31.667 | 298.15 | 0.931 | 11.353 | -3.385 |
G.Y.S.I.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 75 | 39 | 945 | 538 | -122.17226 | 15.589 | 298.15 | 0.468 | 10.998 | -3.279 |
Mei.Mei.Mef.y.Mef | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 111 | 54 | 15,402 | 2,264 | -160.372 | 9.326 | 298.15 | 0.996 | 17.322 | -5.164 |
Mec.MeG.MeG.Y.y | CN1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C(=O)N(C)CC1=O | 5 | 76 | 41 | 2,719 | 665 | -124.327 | 20.929 | 298.15 | 0.792 | 13.225 | -3.943 |
p.G.t.C.p | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 60 | 31 | 976 | 499 | -97.93921 | 8.407 | 298.15 | 1.026 | 10.541 | -3.143 |
MeN.S.A.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 39 | 1,917 | 381 | -121.26333 | 74.33 | 298.15 | 0.291 | 11.036 | -3.291 |
A.N.I.c.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC1=O | 5 | 71 | 36 | 538 | 59 | -115.22475 | 42.721 | 298.15 | 0.38 | 9.508 | -2.835 |
L.L.Y.S.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 43 | 5,890 | 2,765 | -134.67813 | 26.323 | 298.15 | 0.445 | 13.778 | -4.108 |
I.Mef.Y.A.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 96 | 49 | 7,423 | 1,999 | -144.55516 | 28.052 | 298.15 | 0.644 | 13.497 | -4.024 |
N.C.F.Y.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 41 | 1,539 | 1,147 | -123.57377 | 19.984 | 298.15 | 1.257 | 10.165 | -3.031 |
T.L.P.G.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 61 | 30 | 914 | 321 | -95.69857 | 18.763 | 298.15 | 0.429 | 11.155 | -3.326 |
I.I.L.P.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 88 | 40 | 4,276 | 1,955 | -126.63438 | 53.367 | 298.15 | 0.382 | 13.76 | -4.103 |
A.V.P.Mel.P | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 76 | 35 | 1,885 | 90 | -109.63254 | 36.682 | 298.15 | 0.446 | 13.426 | -4.003 |
L.T.c.F.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 88 | 45 | 5,356 | 2,947 | -136.98187 | 22.726 | 298.15 | 0.761 | 13.047 | -3.89 |
MeV.t.T.f.Y | CC(C)[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 88 | 45 | 3,686 | 1,531 | -137.80337 | 25.754 | 298.15 | 0.872 | 13.217 | -3.941 |
Mef.A.G.Mef.Mef | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC1=O | 5 | 86 | 45 | 2,155 | 236 | -130.96815 | 53.963 | 298.15 | 0.381 | 12.81 | -3.819 |
T.MeQ.F.N.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 88 | 46 | 852 | 228 | -143.7599 | 52.077 | 298.15 | 0.34 | 10.281 | -3.065 |
G.Mey.S.MeS.C | CN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 67 | 36 | 2,847 | 1,397 | -113.48033 | 4.146 | 298.15 | 0.657 | 12.072 | -3.599 |
Q.N.C.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 34 | 296 | 92 | -108.88713 | 55.487 | 298.15 | 0.628 | 7.64 | -2.278 |
MeF.MeC.w.MeA.MeA | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 87 | 45 | 2,907 | 457 | -133.40568 | 81.131 | 298.15 | 0.235 | 11.175 | -3.332 |
y.C.A.MeS.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)N(C)C1=O | 5 | 63 | 34 | 2,241 | 1,192 | -106.2505 | 35.337 | 298.15 | 0.959 | 11.218 | -3.345 |
I.V.A.A.S | 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](C(C)C)NC1=O | 5 | 66 | 31 | 1,870 | 468 | -99.87764 | 45.436 | 298.15 | 0.35 | 10.724 | -3.197 |
S.L.P.P.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 68 | 33 | 1,968 | 637 | -104.19246 | 9.299 | 298.15 | 0.726 | 12.246 | -3.651 |
Q.C.P.A.F | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 72 | 38 | 564 | 310 | -116.27004 | 26.718 | 298.15 | 0.684 | 8.475 | -2.527 |
G.P.Y.W.G | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CN1 | 5 | 73 | 41 | 1,400 | 1,171 | -120.56308 | 6.473 | 298.15 | 1.163 | 10.712 | -3.194 |
F.I.S.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 1,159 | 398 | -119.72939 | 41.073 | 298.15 | 0.43 | 10.214 | -3.045 |
L.A.T.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 73 | 34 | 4,186 | 1,328 | -110.27688 | 11.795 | 298.15 | 0.72 | 13.584 | -4.05 |
Q.C.V.G.F | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 71 | 37 | 870 | 419 | -114.11064 | 22.593 | 298.15 | 0.372 | 9.941 | -2.964 |
C.A.G.I.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 63 | 30 | 3,431 | 1,192 | -95.889 | 17.895 | 298.15 | 0.649 | 12.808 | -3.819 |
A.P.MeV.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 76 | 35 | 2,411 | 262 | -111.53874 | 40.077 | 298.15 | 0.36 | 12.733 | -3.796 |
MeW.T.L.P.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 90 | 44 | 5,050 | 1,582 | -134.16939 | 29.06 | 298.15 | 0.495 | 12.458 | -3.714 |
c.I.P.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 3,009 | 1,153 | -120.68061 | 12.111 | 298.15 | 0.698 | 12.673 | -3.778 |
MeS.F.N.Meq.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 5 | 82 | 43 | 2,040 | 913 | -134.99184 | 39.368 | 298.15 | 0.651 | 10.853 | -3.236 |
Q.P.P.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 475 | 472 | -121.61418 | 19.783 | 298.15 | 1.2 | 7.243 | -2.159 |
Mec.S.P.n.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1CS | 5 | 67 | 35 | 419 | 221 | -110.76256 | 13.983 | 298.15 | 0.789 | 8.736 | -2.605 |
G.G.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 5 | 54 | 27 | 1,971 | 928 | -86.38649 | 6.836 | 298.15 | 0.71 | 12.07 | -3.599 |
p.Mef.w.Mef.C | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 5 | 95 | 51 | 5,320 | 2,549 | -147.29103 | 13.401 | 298.15 | 0.964 | 13.822 | -4.121 |
W.G.W.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 45 | 1,599 | 1,178 | -131.65335 | 15.522 | 298.15 | 0.856 | 10.936 | -3.261 |
I.V.Y.G.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 77 | 39 | 2,302 | 1,253 | -121.27225 | 15.246 | 298.15 | 0.564 | 12.63 | -3.766 |
i.A.V.i.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 81 | 37 | 1,989 | 759 | -118.14702 | 26.597 | 298.15 | 0.548 | 12.269 | -3.658 |
N.F.F.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 97 | 52 | 2,913 | 1,399 | -151.5504 | 13.123 | 298.15 | 0.63 | 13.261 | -3.954 |
V.N.N.Q.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)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 | 75 | 39 | 555 | 212 | -125.7065 | 46.463 | 298.15 | 0.366 | 9.298 | -2.772 |
P.MeI.T.Y.P | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N1C | 5 | 85 | 42 | 2,475 | 836 | -129.48797 | 18.196 | 298.15 | 0.564 | 12.445 | -3.711 |
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