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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
A.Q.G.I.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 63 | 31 | 1,595 | 478 | -99.14342 | 20.691 | 298.15 | 0.547 | 10.206 | -3.043 |
MeW.A.A.P.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 88 | 47 | 2,156 | 706 | -136.89383 | 15.515 | 298.15 | 0.516 | 12.756 | -3.803 |
W.C.L.W.G | CC(C)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 | 85 | 46 | 3,936 | 3,280 | -134.81835 | 6.244 | 298.15 | 0.935 | 13.008 | -3.878 |
T.S.s.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 67 | 36 | 509 | 309 | -117.83613 | 47.299 | 298.15 | 0.832 | 6.458 | -1.926 |
S.G.MeV.N.q | CC(C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1C | 5 | 68 | 35 | 625 | 184 | -112.87289 | 93.757 | 298.15 | 0.171 | 6.928 | -2.066 |
A.Mel.Q.C.V | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 5 | 76 | 36 | 2,080 | 871 | -115.0602 | 83.061 | 298.15 | 0.159 | 11.447 | -3.413 |
G.S.C.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 62 | 31 | 2,022 | 1,125 | -100.85255 | 18.471 | 298.15 | 0.755 | 11.119 | -3.315 |
a.MeW.L.Q.q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 90 | 46 | 1,836 | 544 | -140.94103 | 32.249 | 298.15 | 0.701 | 11.82 | -3.524 |
G.Men.Q.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 79 | 38 | 1,470 | 279 | -121.47907 | 70.213 | 298.15 | 0.297 | 11.394 | -3.397 |
MeF.N.S.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 72 | 38 | 589 | 133 | -117.08634 | 44.619 | 298.15 | 0.525 | 9.102 | -2.714 |
Mec.T.s.l.MeS | CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)N(C)C1=O | 5 | 72 | 35 | 3,334 | 1,681 | -114.41675 | 31.176 | 298.15 | 0.788 | 11.837 | -3.529 |
Q.C.V.P.P | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 72 | 36 | 841 | 440 | -113.04432 | 41.119 | 298.15 | 0.815 | 8.857 | -2.641 |
Mei.p.p.C.T | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 75 | 36 | 1,857 | 234 | -113.76479 | 28.754 | 298.15 | 0.592 | 11.93 | -3.557 |
Men.I.C.C.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 33 | 1,898 | 796 | -105.63382 | 12.488 | 298.15 | 0.673 | 12.129 | -3.616 |
W.P.T.F.Y | 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](Cc2ccccc2)NC1=O | 5 | 93 | 51 | 1,031 | 453 | -149.02693 | 9.621 | 298.15 | 0.82 | 11.97 | -3.569 |
MeG.I.Q.Y.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 89 | 43 | 2,728 | 715 | -133.94089 | 36.32 | 298.15 | 0.297 | 12.872 | -3.838 |
q.Y.F.q.F | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 52 | 1,476 | 873 | -154.389 | 14.06 | 298.15 | 0.949 | 11.208 | -3.342 |
G.T.Y.T.y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 77 | 42 | 1,470 | 925 | -129.20928 | 17.911 | 298.15 | 0.83 | 11.694 | -3.487 |
A.N.N.C.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 63 | 34 | 345 | 207 | -107.87507 | 29.093 | 298.15 | 0.795 | 7.299 | -2.176 |
T.L.Q.G.C | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 68 | 34 | 1,385 | 645 | -109.62464 | 12.958 | 298.15 | 0.561 | 10.696 | -3.189 |
Mes.Mec.MeN.MeA.Men | C[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 5 | 75 | 38 | 2,959 | 389 | -122.43865 | 53.41 | 298.15 | 0.468 | 12.558 | -3.744 |
Mey.Q.I.A.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 86 | 42 | 1,904 | 798 | -130.7781 | 63.087 | 298.15 | 0.27 | 10.077 | -3.005 |
N.Q.Y.F.C | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 46 | 1,060 | 748 | -139.57394 | 7.814 | 298.15 | 1.034 | 10.711 | -3.194 |
S.y.V.P.p | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 1,271 | 504 | -119.99375 | 15.726 | 298.15 | 0.624 | 10.861 | -3.238 |
Met.L.P.MeS.P | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 37 | 2,071 | 387 | -117.74954 | 30.789 | 298.15 | 0.295 | 12.297 | -3.666 |
S.Y.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 70 | 37 | 1,526 | 736 | -116.65273 | 16.227 | 298.15 | 0.559 | 10.579 | -3.154 |
G.MeF.Mei.Y.a | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 83 | 42 | 3,088 | 903 | -126.50069 | 14.38 | 298.15 | 0.432 | 13.872 | -4.136 |
G.MeA.S.w.y | C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 5 | 76 | 42 | 1,417 | 800 | -125.64004 | 26.211 | 298.15 | 0.913 | 10.814 | -3.224 |
Mey.A.l.N.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 89 | 43 | 5,350 | 1,251 | -133.94316 | 36.533 | 298.15 | 0.529 | 14.179 | -4.228 |
V.w.G.MeY.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 52 | 1,591 | 890 | -150.54095 | 38.075 | 298.15 | 0.544 | 11.064 | -3.299 |
N.L.G.S.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 65 | 33 | 1,566 | 723 | -107.27048 | 25.951 | 298.15 | 0.519 | 10.553 | -3.146 |
A.C.N.Y.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 76 | 41 | 1,581 | 1,004 | -127.84904 | 19.547 | 298.15 | 0.689 | 10.309 | -3.074 |
F.T.P.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 81 | 40 | 2,289 | 632 | -124.15814 | 32.479 | 298.15 | 0.543 | 12.081 | -3.602 |
V.MeT.Q.G.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 67 | 33 | 1,640 | 259 | -106.37657 | 35.591 | 298.15 | 0.429 | 11.093 | -3.307 |
c.Men.T.MeG.S | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 5 | 63 | 33 | 1,194 | 314 | -107.35577 | 58.43 | 298.15 | 0.631 | 9.732 | -2.901 |
Q.N.L.N.W | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 47 | 788 | 260 | -144.27123 | 10.032 | 298.15 | 0.554 | 10.79 | -3.217 |
C.MeQ.P.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C1=O | 5 | 69 | 35 | 1,058 | 324 | -109.86884 | 27.832 | 298.15 | 0.51 | 8.617 | -2.569 |
P.T.n.Q.MeQ | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 79 | 41 | 831 | 336 | -131.02566 | 19.195 | 298.15 | 0.567 | 9.544 | -2.846 |
G.F.P.q.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 75 | 40 | 799 | 616 | -122.68613 | 16.167 | 298.15 | 1.1 | 8.685 | -2.589 |
a.T.T.Mew.P | C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 41 | 2,784 | 772 | -125.57468 | 31.211 | 298.15 | 0.49 | 11.945 | -3.561 |
G.G.Y.W.Mel | CC(C)C[C@@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 81 | 43 | 3,234 | 1,608 | -127.90774 | 13.204 | 298.15 | 0.978 | 13.138 | -3.917 |
T.Mei.S.I.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 76 | 35 | 1,936 | 423 | -113.44397 | 43.88 | 298.15 | 0.306 | 12.715 | -3.791 |
F.Mel.Mec.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 43 | 7,607 | 2,651 | -132.9445 | 13.866 | 298.15 | 0.632 | 15.682 | -4.676 |
W.A.L.V.Q | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 43 | 1,538 | 561 | -131.27803 | 82.79 | 298.15 | 0.1 | 11.375 | -3.392 |
s.N.A.s.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 5 | 65 | 33 | 1,531 | 722 | -107.27112 | 21.285 | 298.15 | 0.327 | 10.393 | -3.099 |
MeY.s.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](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 85 | 44 | 1,883 | 910 | -138.16909 | 17.935 | 298.15 | 0.374 | 11.725 | -3.496 |
F.C.Meq.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 4,013 | 1,907 | -129.94546 | 29.613 | 298.15 | 0.577 | 12.639 | -3.768 |
MeT.A.N.MeI.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 74 | 36 | 3,309 | 809 | -115.95421 | 41.662 | 298.15 | 0.724 | 12.518 | -3.732 |
F.S.T.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 41 | 230 | 142 | -128.66217 | 53.942 | 298.15 | 0.447 | 6.282 | -1.873 |
MeW.Mel.L.A.Q | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 95 | 46 | 4,451 | 1,665 | -140.78026 | 23.837 | 298.15 | 0.371 | 14.295 | -4.262 |
s.V.P.c.Mef | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 75 | 38 | 2,756 | 622 | -117.00402 | 17.352 | 298.15 | 0.653 | 12.672 | -3.778 |
P.L.A.V.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 73 | 35 | 926 | 169 | -110.80432 | 51.076 | 298.15 | 0.34 | 10.501 | -3.131 |
MeF.S.L.F.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 44 | 3,727 | 971 | -133.7191 | 18.42 | 298.15 | 0.655 | 13.681 | -4.079 |
T.Q.S.P.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 40 | 406 | 196 | -124.32052 | 73.231 | 298.15 | 0.555 | 6.039 | -1.8 |
y.V.A.MeS.MeV | CC(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](C)NC1=O | 5 | 80 | 39 | 3,031 | 213 | -122.01166 | 31.483 | 298.15 | 0.154 | 14.369 | -4.284 |
P.C.A.S.G | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 53 | 28 | 448 | 264 | -89.4464 | 52.179 | 298.15 | 0.939 | 6.621 | -1.974 |
W.P.I.S.L | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 87 | 43 | 2,037 | 1,090 | -131.00181 | 39.513 | 298.15 | 0.552 | 12.015 | -3.582 |
T.Y.A.A.N | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 69 | 37 | 1,377 | 663 | -115.84182 | 18.628 | 298.15 | 0.388 | 11.507 | -3.431 |
A.L.S.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](CO)NC1=O | 5 | 70 | 33 | 1,376 | 241 | -105.20132 | 26.891 | 298.15 | 0.278 | 12.239 | -3.649 |
MeN.Q.MeN.P.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(N)=O | 5 | 89 | 48 | 1,170 | 573 | -146.41844 | 20.771 | 298.15 | 0.75 | 10 | -2.981 |
Y.G.V.MeL.W | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 90 | 46 | 4,336 | 1,712 | -137.41216 | 32.094 | 298.15 | 0.72 | 12.357 | -3.684 |
Mef.T.MeL.MeF.Mes | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 96 | 47 | 5,074 | 1,148 | -143.21151 | 36.211 | 298.15 | 0.399 | 13.918 | -4.15 |
P.P.Q.G.MeA | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 5 | 65 | 33 | 936 | 298 | -103.45443 | 42.294 | 298.15 | 0.729 | 8.517 | -2.539 |
W.Q.S.V.n | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 82 | 44 | 747 | 436 | -135.50469 | 24.525 | 298.15 | 0.65 | 9.334 | -2.783 |
L.A.C.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 71 | 36 | 4,235 | 2,369 | -110.85799 | 12.353 | 298.15 | 0.86 | 13.085 | -3.901 |
n.N.N.N.Mew | CN1C(=O)[C@H](CC(N)=O)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]1Cc1c[nH]c2ccccc12 | 5 | 83 | 47 | 237 | 146 | -144.43233 | 26.686 | 298.15 | 0.714 | 7.199 | -2.146 |
F.N.N.Q.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 79 | 43 | 62 | 45 | -132.35097 | 44.006 | 298.15 | 0.39 | 4.315 | -1.286 |
Y.c.Mef.MeV.Mes | CC(C)[C@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 5 | 88 | 45 | 3,930 | 1,137 | -136.97731 | 30.511 | 298.15 | 0.589 | 13.986 | -4.17 |
P.Q.S.MeC.P | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 5 | 70 | 36 | 906 | 545 | -113.93308 | 26.083 | 298.15 | 1.078 | 8.464 | -2.524 |
A.S.P.Q.N | 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 | 129 | 63 | -111.8649 | 86.109 | 298.15 | 0.332 | 3.593 | -1.071 |
Mew.W.C.N.Meq | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1CCC(N)=O | 5 | 96 | 53 | 852 | 423 | -157.31501 | 28.14 | 298.15 | 0.541 | 8.697 | -2.593 |
W.Q.MeS.V.C | CC(C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 82 | 43 | 1,934 | 981 | -132.25471 | 12.963 | 298.15 | 0.633 | 12.408 | -3.699 |
n.MeS.y.F.C | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CO | 5 | 80 | 44 | 1,215 | 644 | -133.97945 | 19.805 | 298.15 | 0.748 | 10.087 | -3.008 |
Mey.Mei.MeT.Mey.A | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 97 | 48 | 6,262 | 1,053 | -147.30711 | 10.774 | 298.15 | 0.583 | 15.671 | -4.672 |
I.I.Q.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](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 85 | 40 | 1,945 | 329 | -127.80743 | 17.845 | 298.15 | 0.249 | 11.989 | -3.574 |
MeQ.C.Y.Mew.W | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 103 | 57 | 2,070 | 1,372 | -166.61871 | 9.043 | 298.15 | 0.7 | 11.485 | -3.424 |
Y.w.F.G.W | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 5 | 96 | 55 | 2,475 | 2,048 | -155.92997 | 21.372 | 298.15 | 1.606 | 11.198 | -3.339 |
P.V.V.G.C | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 64 | 31 | 1,296 | 222 | -98.05063 | 47.217 | 298.15 | 0.541 | 10.355 | -3.087 |
F.A.A.Q.MeY | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 81 | 43 | 2,039 | 583 | -129.8331 | 11.867 | 298.15 | 0.278 | 11.558 | -3.446 |
s.G.L.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 67 | 32 | 3,099 | 1,953 | -103.11902 | 22.868 | 298.15 | 0.841 | 12.058 | -3.595 |
Q.MeF.I.S.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 5 | 94 | 49 | 4,156 | 2,359 | -147.05767 | 14.873 | 298.15 | 0.585 | 12.862 | -3.835 |
MeF.MeV.p.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 96 | 47 | 5,912 | 1,487 | -141.31384 | 4.872 | 298.15 | 0.543 | 15.777 | -4.704 |
G.F.Q.S.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 72 | 39 | 272 | 220 | -121.42532 | 42.663 | 298.15 | 0.797 | 5.74 | -1.712 |
I.W.P.N.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 82 | 43 | 1,451 | 887 | -131.16224 | 14.462 | 298.15 | 0.74 | 10.683 | -3.185 |
MeA.S.Mey.n.f | C[C@H]1C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 82 | 44 | 1,862 | 808 | -133.89364 | 45.198 | 298.15 | 0.422 | 10.415 | -3.105 |
T.V.C.y.MeW | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 47 | 2,407 | 1,048 | -141.56006 | 28.157 | 298.15 | 0.814 | 11.552 | -3.444 |
i.MeI.i.I.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 96 | 42 | 7,145 | 2,285 | -133.97782 | 35.855 | 298.15 | 0.222 | 14.669 | -4.374 |
W.V.N.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 90 | 45 | 2,704 | 893 | -138.51261 | 38.148 | 298.15 | 0.534 | 12.409 | -3.7 |
C.I.C.F.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 2,733 | 1,902 | -120.52069 | 7.554 | 298.15 | 0.762 | 12.049 | -3.592 |
S.t.MeQ.S.MeQ | C[C@H](O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 76 | 39 | 1,097 | 372 | -127.33156 | 54.487 | 298.15 | 0.404 | 8.874 | -2.646 |
F.C.MeW.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 89 | 48 | 1,622 | 948 | -143.97845 | 8.042 | 298.15 | 0.733 | 11.829 | -3.527 |
t.A.P.w.y | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 83 | 45 | 1,857 | 1,080 | -134.13748 | 14.016 | 298.15 | 0.659 | 11.045 | -3.293 |
G.A.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 57 | 29 | 571 | 177 | -92.80453 | 47.697 | 298.15 | 0.455 | 9.543 | -2.845 |
G.Q.F.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 80 | 41 | 640 | 184 | -126.86226 | 22.816 | 298.15 | 0.54 | 10.488 | -3.127 |
MeG.MeC.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)CN(C)C(=O)CNC(=O)CNC1=O | 5 | 57 | 28 | 2,058 | 489 | -89.55415 | 15.079 | 298.15 | 0.508 | 12.218 | -3.643 |
V.G.Mev.MeN.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CNC1=O | 5 | 70 | 34 | 2,928 | 646 | -109.53584 | 23.419 | 298.15 | 0.495 | 12.266 | -3.657 |
MeG.A.Mes.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](C)NC(=O)CN(C)C1=O | 5 | 61 | 31 | 1,641 | 467 | -100.04032 | 39.074 | 298.15 | 0.394 | 11.705 | -3.49 |
A.C.L.A.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 67 | 33 | 3,989 | 1,757 | -105.55566 | 5.574 | 298.15 | 0.735 | 12.956 | -3.863 |
N.Y.Q.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 81 | 42 | 1,268 | 399 | -130.9398 | 23.953 | 298.15 | 0.433 | 12.061 | -3.596 |
Q.Q.Y.L.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 5 | 81 | 42 | 2,029 | 1,235 | -130.9375 | 14.814 | 298.15 | 0.809 | 11.44 | -3.411 |
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