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.N.I.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 85 | 40 | 2,694 | 736 | -127.81247 | 72.407 | 298.15 | 0.272 | 12.664 | -3.776 |
T.p.A.p.C | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 5 | 63 | 32 | 731 | 257 | -101.11718 | 30.367 | 298.15 | 0.396 | 8.057 | -2.402 |
L.L.P.V.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 5 | 82 | 37 | 2,733 | 408 | -115.96212 | 64.687 | 298.15 | 0.382 | 12.349 | -3.682 |
P.V.t.C.W | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC1=O | 5 | 79 | 41 | 2,126 | 991 | -124.74711 | 17.592 | 298.15 | 0.462 | 11.227 | -3.347 |
q.MeS.V.T.F | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 41 | 1,051 | 237 | -128.50162 | 66.82 | 298.15 | 0.454 | 10.946 | -3.264 |
s.N.Q.Met.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 78 | 39 | 2,469 | 1,124 | -126.43999 | 24.287 | 298.15 | 0.539 | 10.756 | -3.207 |
S.Q.MeT.L.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 40 | 1,065 | 394 | -129.60894 | 65.025 | 298.15 | 0.312 | 10.279 | -3.065 |
A.Men.C.A.Q | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 65 | 34 | 1,169 | 384 | -108.88648 | 43.58 | 298.15 | 0.707 | 9.972 | -2.973 |
Y.L.MeG.N.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C1=O | 5 | 71 | 37 | 2,866 | 1,500 | -114.93877 | 24.71 | 298.15 | 0.603 | 11.484 | -3.424 |
L.A.L.S.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 5 | 66 | 31 | 5,178 | 2,072 | -99.87435 | 9.976 | 298.15 | 0.752 | 13.979 | -4.168 |
N.W.P.L.C | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 43 | 1,220 | 767 | -130.34492 | 25.987 | 298.15 | 0.98 | 10.326 | -3.079 |
V.F.Mei.V.S | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 85 | 40 | 3,085 | 949 | -124.2669 | 25.378 | 298.15 | 0.32 | 13.551 | -4.04 |
G.W.V.F.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 47 | 3,714 | 1,903 | -135.55198 | 12.464 | 298.15 | 0.857 | 12.957 | -3.863 |
L.MeY.W.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 104 | 55 | 2,668 | 1,478 | -161.96289 | 43.59 | 298.15 | 0.567 | 11.31 | -3.372 |
W.I.Y.V.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 91 | 47 | 4,521 | 2,578 | -140.65434 | 14.878 | 298.15 | 1.025 | 13.441 | -4.007 |
G.Y.G.Q.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 5 | 59 | 33 | 403 | 321 | -102.27072 | 31.103 | 298.15 | 0.915 | 6.765 | -2.017 |
C.G.L.P.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 31 | 1,115 | 490 | -98.94484 | 12.523 | 298.15 | 0.676 | 10.759 | -3.208 |
V.P.a.Q.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 74 | 37 | 730 | 241 | -117.29985 | 53.536 | 298.15 | 0.461 | 9.334 | -2.783 |
Mey.S.y.G.F | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 83 | 46 | 2,334 | 1,405 | -136.85946 | 11.003 | 298.15 | 0.798 | 12.436 | -3.708 |
T.Q.s.MeV.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | 5 | 83 | 39 | 2,438 | 436 | -126.27266 | 62.064 | 298.15 | 0.298 | 12.304 | -3.669 |
T.T.MeW.Q.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 86 | 45 | 2,055 | 823 | -140.30545 | 22.302 | 298.15 | 0.42 | 11.904 | -3.549 |
P.Q.T.S.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 37 | 871 | 561 | -119.09468 | 18.318 | 298.15 | 0.819 | 8.298 | -2.474 |
V.Mev.Mev.Mev.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 94 | 43 | 6,206 | 407 | -133.77327 | 39.146 | 298.15 | 0.526 | 14.051 | -4.189 |
N.I.I.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 91 | 43 | 7,411 | 3,184 | -133.0284 | 17.144 | 298.15 | 0.665 | 15.084 | -4.497 |
MeC.T.MeQ.MeF.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 43 | 3,739 | 756 | -132.98861 | 39.815 | 298.15 | 0.625 | 12.737 | -3.797 |
C.s.Y.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 73 | 39 | 1,855 | 1,212 | -122.25295 | 10.288 | 298.15 | 0.964 | 10.945 | -3.263 |
S.C.Q.Y.l | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 41 | 1,188 | 817 | -128.58578 | 17.508 | 298.15 | 0.615 | 10.096 | -3.01 |
C.F.W.N.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 53 | 1,576 | 1,312 | -153.03915 | 6.426 | 298.15 | 1.077 | 10.441 | -3.113 |
c.V.T.i.V | 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](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 76 | 35 | 6,930 | 3,576 | -112.63012 | 29.039 | 298.15 | 0.755 | 13.476 | -4.018 |
T.I.N.W.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 95 | 51 | 1,805 | 997 | -151.63867 | 40.516 | 298.15 | 0.502 | 10.023 | -2.988 |
Y.q.MeN.Mei.I | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 96 | 47 | 3,159 | 953 | -146.77444 | 33.855 | 298.15 | 0.483 | 13.344 | -3.979 |
MeS.G.A.MeL.Mef | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1C | 5 | 76 | 37 | 2,848 | 291 | -114.76309 | 36.977 | 298.15 | 0.287 | 13.762 | -4.103 |
L.MeC.Mev.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 92 | 43 | 5,131 | 1,309 | -133.86472 | 41.803 | 298.15 | 0.37 | 14.848 | -4.427 |
T.I.Y.N.W | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 49 | 1,128 | 488 | -147.97351 | 38.735 | 298.15 | 0.58 | 10.373 | -3.093 |
G.S.P.a.N | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 56 | 30 | 282 | 159 | -95.86339 | 56.165 | 298.15 | 0.618 | 5.398 | -1.61 |
i.C.N.s.Mei | CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 37 | 3,224 | 1,040 | -119.1198 | 38.809 | 298.15 | 0.44 | 12.198 | -3.637 |
i.L.Mec.A.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC1=O | 5 | 83 | 40 | 8,269 | 4,761 | -124.35834 | 4.103 | 298.15 | 0.889 | 14.826 | -4.42 |
Q.T.MeQ.MeC.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 85 | 43 | 1,585 | 389 | -138.44327 | 46.342 | 298.15 | 0.544 | 11.339 | -3.381 |
Y.w.A.Y.F | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 54 | 2,339 | 1,413 | -155.43269 | 14.185 | 298.15 | 0.953 | 12.316 | -3.672 |
G.L.V.Men.V | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 75 | 35 | 4,277 | 1,308 | -111.80837 | 27.351 | 298.15 | 0.434 | 13.097 | -3.905 |
V.W.MeF.MeS.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 101 | 54 | 3,312 | 1,377 | -156.86171 | 23.751 | 298.15 | 0.619 | 12.989 | -3.873 |
Mei.S.G.L.MeT | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 76 | 35 | 3,469 | 695 | -113.44445 | 44.454 | 298.15 | 0.342 | 14.004 | -4.175 |
s.MeQ.p.MeC.MeQ | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1CS | 5 | 79 | 40 | 1,879 | 831 | -127.77048 | 26.142 | 298.15 | 0.434 | 10.668 | -3.181 |
W.A.I.i.p | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 5 | 86 | 42 | 3,245 | 1,652 | -126.93519 | 23.035 | 298.15 | 0.453 | 13.138 | -3.917 |
MeW.F.MeW.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 113 | 60 | 4,305 | 2,170 | -170.85131 | 27.834 | 298.15 | 0.681 | 13.686 | -4.081 |
T.Mew.C.Mew.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 93 | 50 | 2,925 | 1,724 | -147.38214 | 9.929 | 298.15 | 0.898 | 12.534 | -3.737 |
l.A.N.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 40 | 3,281 | 1,424 | -123.53483 | 65.148 | 298.15 | 0.299 | 12.954 | -3.862 |
V.Q.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC1=O | 5 | 66 | 32 | 715 | 211 | -102.3089 | 59.265 | 298.15 | 0.324 | 10.753 | -3.206 |
Y.C.F.W.W | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 5 | 100 | 57 | 2,388 | 2,013 | -162.34167 | 8.591 | 298.15 | 0.878 | 10.57 | -3.151 |
A.P.W.C.MeA | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 38 | 2,135 | 568 | -114.34682 | 41.98 | 298.15 | 0.84 | 11.009 | -3.282 |
f.S.MeA.V.a | CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O | 5 | 70 | 35 | 1,100 | 294 | -108.43593 | 83.258 | 298.15 | 0.213 | 10.355 | -3.087 |
N.Y.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 69 | 37 | 1,131 | 335 | -115.84387 | 26.584 | 298.15 | 0.8 | 11.615 | -3.463 |
MeY.N.P.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 5 | 91 | 47 | 1,784 | 367 | -141.48833 | 32.63 | 298.15 | 0.445 | 12.581 | -3.751 |
w.V.Q.P.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 916 | 295 | -141.99534 | 18.119 | 298.15 | 0.726 | 11.567 | -3.449 |
Mey.C.W.S.C | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 81 | 45 | 2,813 | 2,118 | -135.29739 | 14.008 | 298.15 | 1.311 | 11.495 | -3.427 |
I.W.f.S.MeI | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 96 | 48 | 4,254 | 2,250 | -143.72737 | 50.748 | 298.15 | 0.527 | 12.257 | -3.654 |
P.Y.A.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 75 | 38 | 1,743 | 706 | -117.83195 | 24.875 | 298.15 | 0.822 | 11.655 | -3.475 |
Y.W.T.I.S | CC[C@H](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)NC(=O)[C@H](CO)NC1=O | 5 | 89 | 47 | 868 | 510 | -142.3739 | 50.65 | 298.15 | 0.372 | 9.755 | -2.909 |
A.N.C.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 49 | 27 | 568 | 355 | -86.5503 | 26.139 | 298.15 | 1.017 | 8.257 | -2.462 |
W.A.G.W.Q | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 82 | 46 | 652 | 456 | -134.90531 | 13.59 | 298.15 | 0.926 | 9.254 | -2.759 |
A.F.A.C.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 61 | 32 | 1,418 | 516 | -98.11363 | 27.568 | 298.15 | 0.607 | 11.644 | -3.472 |
C.V.Q.Mew.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 82 | 43 | 462 | 144 | -132.25683 | 77.803 | 298.15 | 0.2 | 7.481 | -2.231 |
N.C.W.F.f | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 50 | 632 | 476 | -145.3002 | 40.72 | 298.15 | 0.819 | 7.277 | -2.17 |
MeF.Mev.F.MeF.C | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 96 | 49 | 5,835 | 1,215 | -143.72383 | 14.748 | 298.15 | 0.601 | 15.095 | -4.501 |
C.MeC.W.q.Q | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 5 | 83 | 45 | 1,578 | 1,236 | -137.93247 | 5.484 | 298.15 | 0.863 | 10.845 | -3.234 |
S.N.L.W.s | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 2,188 | 1,619 | -129.89968 | 15.165 | 298.15 | 0.993 | 11.441 | -3.411 |
V.V.T.N.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)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 | 84 | 43 | 975 | 232 | -132.17849 | 82.477 | 298.15 | 0.211 | 10.915 | -3.254 |
L.I.V.q.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 2,681 | 1,078 | -121.39427 | 33.786 | 298.15 | 0.465 | 11.908 | -3.55 |
MeW.Q.V.MeS.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 5 | 85 | 44 | 4,233 | 1,691 | -136.23255 | 40.837 | 298.15 | 0.555 | 11.593 | -3.457 |
F.Y.N.S.W | NC(=O)C[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](CO)NC1=O | 5 | 90 | 51 | 705 | 511 | -150.19061 | 18.168 | 298.15 | 1 | 9.494 | -2.831 |
Y.Q.F.F.a | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 48 | 1,192 | 624 | -141.55551 | 20.259 | 298.15 | 0.595 | 11.296 | -3.368 |
Q.G.P.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 40 | 2,539 | 1,761 | -123.43195 | 20.099 | 298.15 | 0.764 | 10.686 | -3.186 |
A.c.MeC.p.t | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@@H](CS)NC1=O | 5 | 63 | 32 | 3,160 | 1,271 | -102.19682 | 9.403 | 298.15 | 0.703 | 12.896 | -3.845 |
W.L.N.C.Mev | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 87 | 44 | 3,866 | 2,038 | -134.52351 | 28.865 | 298.15 | 0.561 | 12.505 | -3.728 |
MeG.W.i.S.MeS | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC1=O | 5 | 78 | 40 | 1,894 | 640 | -123.41086 | 37.826 | 298.15 | 0.571 | 11.216 | -3.344 |
i.L.S.Y.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 87 | 43 | 2,372 | 1,092 | -134.84269 | 32.978 | 298.15 | 0.586 | 12.604 | -3.758 |
W.P.MeY.MeN.F | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 99 | 54 | 4,671 | 1,594 | -157.77762 | 11.345 | 298.15 | 0.845 | 13.768 | -4.105 |
I.p.G.T.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 5 | 68 | 33 | 1,798 | 360 | -105.28872 | 23.276 | 298.15 | 0.64 | 11.655 | -3.475 |
T.A.Mef.V.l | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 39 | 4,527 | 1,618 | -121.10595 | 32.145 | 298.15 | 0.572 | 12.266 | -3.657 |
S.Q.T.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 37 | 731 | 255 | -121.00651 | 52.068 | 298.15 | 0.749 | 8.17 | -2.436 |
A.T.I.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 83 | 40 | 4,650 | 1,686 | -125.17797 | 24.789 | 298.15 | 0.691 | 14.402 | -4.294 |
P.Q.MeN.V.F | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 84 | 43 | 1,544 | 427 | -132.18355 | 55.75 | 298.15 | 0.545 | 10.21 | -3.044 |
Y.q.I.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 5 | 81 | 41 | 1,204 | 320 | -126.60318 | 22.042 | 298.15 | 0.547 | 11.305 | -3.371 |
n.I.W.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 83 | 42 | 2,854 | 1,700 | -128.10575 | 40.658 | 298.15 | 0.53 | 11.912 | -3.552 |
L.F.C.Meq.Y | CC(C)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](Cc2ccccc2)NC1=O | 5 | 91 | 47 | 2,553 | 1,455 | -142.57919 | 20.562 | 298.15 | 0.296 | 11.94 | -3.56 |
T.MeA.I.L.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 85 | 40 | 3,199 | 810 | -124.27133 | 40.906 | 298.15 | 0.345 | 12.954 | -3.862 |
w.i.F.Q.Mel | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 102 | 51 | 3,558 | 1,377 | -152.50188 | 41.898 | 298.15 | 0.529 | 13.195 | -3.934 |
I.Y.Meq.T.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 93 | 45 | 3,027 | 1,148 | -141.1769 | 44.75 | 298.15 | 0.395 | 12.524 | -3.734 |
Y.G.F.C.a | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 69 | 38 | 1,388 | 854 | -113.91163 | 8.313 | 298.15 | 0.945 | 11.974 | -3.57 |
N.N.V.C.Y | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 41 | 1,557 | 940 | -127.85059 | 9.371 | 298.15 | 0.689 | 11.144 | -3.322 |
N.MeV.F.MeI.F | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 95 | 47 | 7,636 | 1,621 | -141.58438 | 45.569 | 298.15 | 0.615 | 14.951 | -4.458 |
p.T.n.Mey.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 5 | 90 | 48 | 2,736 | 919 | -146.46977 | 33.308 | 298.15 | 0.77 | 11.518 | -3.434 |
i.W.I.i.G | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 42 | 5,333 | 2,801 | -127.94174 | 24.991 | 298.15 | 0.557 | 13.297 | -3.964 |
s.A.C.MeA.y | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CS)NC1=O | 5 | 66 | 35 | 2,574 | 1,288 | -109.41884 | 11.271 | 298.15 | 0.643 | 12.338 | -3.679 |
W.V.W.P.a | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 1,667 | 862 | -136.90185 | 15.429 | 298.15 | 0.732 | 12.114 | -3.612 |
C.A.Q.Q.P | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 36 | 512 | 331 | -114.21281 | 20.458 | 298.15 | 0.629 | 7.441 | -2.219 |
G.N.Men.s.F | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]1CC(N)=O | 5 | 69 | 38 | 646 | 339 | -118.25392 | 22.054 | 298.15 | 0.793 | 9.219 | -2.749 |
G.Y.G.A.T | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 59 | 32 | 1,465 | 665 | -99.84004 | 7.418 | 298.15 | 0.551 | 11.95 | -3.563 |
MeV.S.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](CO)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 87 | 43 | 3,004 | 1,289 | -132.90636 | 50.563 | 298.15 | 0.653 | 12.021 | -3.584 |
G.A.P.Meq.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 62 | 32 | 843 | 250 | -101.3812 | 55.736 | 298.15 | 0.476 | 7.12 | -2.123 |
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