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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
s.MeW.A.I.n.n | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 95 | 50 | 2,685 | 947 | -154.67053 | 29.245 | 298.15 | 0.641 | 12.008 | -3.58 |
F.T.A.Y.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 108 | 57 | 3,422 | 1,529 | -169.20249 | 39.661 | 298.15 | 0.666 | 12.996 | -3.875 |
G.F.A.A.G.C | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 65 | 35 | 366 | 95 | -107.7842 | 56.342 | 298.15 | 0.559 | 8.744 | -2.607 |
C.P.N.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 54 | 3,455 | 2,286 | -161.2354 | 14.645 | 298.15 | 0.929 | 11.866 | -3.538 |
W.W.G.MeQ.G.G | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCC(N)=O | 6 | 89 | 50 | 232 | 132 | -147.73545 | 17.27 | 298.15 | 0.539 | 7.478 | -2.23 |
G.Q.MeL.N.S.Q | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 88 | 45 | 1,163 | 243 | -144.87427 | 26.292 | 298.15 | 0.562 | 10.849 | -3.235 |
Met.MeF.L.W.W.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 121 | 63 | 3,896 | 1,786 | -184.52182 | 66.667 | 298.15 | 0.387 | 13.064 | -3.895 |
A.G.Q.F.L.n | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 87 | 45 | 1,442 | 241 | -139.70301 | 24.044 | 298.15 | 0.603 | 12.229 | -3.646 |
Mes.T.Met.V.MeT.Q | CC(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](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 95 | 46 | 2,733 | 1,138 | -150.40676 | 26.027 | 298.15 | 0.602 | 11.862 | -3.537 |
MeQ.C.S.N.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 94 | 46 | 1,493 | 528 | -147.95766 | 45.831 | 298.15 | 0.39 | 10.889 | -3.247 |
N.S.Q.A.q.y | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 6 | 90 | 49 | 917 | 543 | -154.34208 | 12.315 | 298.15 | 0.608 | 9.756 | -2.909 |
F.N.N.i.I.N | CC[C@@H](C)[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](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 100 | 51 | 1,906 | 152 | -158.86744 | 13.093 | 298.15 | 0.37 | 14.403 | -4.294 |
C.MeF.Met.MeL.T.S | CC(C)C[C@H]1C(=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](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 6 | 98 | 48 | 5,031 | 2,070 | -151.64147 | 29.32 | 298.15 | 0.371 | 13.331 | -3.975 |
T.S.S.w.Mei.MeF | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 105 | 54 | 3,202 | 1,296 | -164.6925 | 24.795 | 298.15 | 0.465 | 12.452 | -3.713 |
C.N.Mei.I.C.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 96 | 45 | 5,474 | 2,550 | -143.80374 | 17.865 | 298.15 | 0.829 | 14.326 | -4.271 |
F.S.Mel.W.S.w | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 112 | 60 | 2,279 | 1,077 | -176.92996 | 41.852 | 298.15 | 0.745 | 11.046 | -3.293 |
MeY.MeI.s.s.MeI.y | CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N1C | 6 | 111 | 55 | 6,666 | 1,901 | -170.53748 | 12.299 | 298.15 | 0.563 | 13.689 | -4.081 |
S.N.G.y.W.Mes | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1CO | 6 | 91 | 51 | 522 | 315 | -155.36768 | 29.416 | 298.15 | 0.806 | 8.327 | -2.483 |
I.Y.N.MeC.Mec.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](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 50 | 4,182 | 2,035 | -156.43758 | 25.839 | 298.15 | 0.571 | 13.423 | -4.002 |
t.F.S.V.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 94 | 47 | 2,273 | 855 | -147.66531 | 43.815 | 298.15 | 0.334 | 12.912 | -3.85 |
i.Y.MeL.MeS.C.N | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 50 | 3,069 | 1,317 | -157.25531 | 42.36 | 298.15 | 0.445 | 12.702 | -3.787 |
G.F.A.G.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 84 | 45 | 1,298 | 508 | -133.5007 | 13.232 | 298.15 | 0.399 | 12.354 | -3.683 |
V.A.S.W.MeN.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 89 | 47 | 2,210 | 941 | -145.90604 | 23.714 | 298.15 | 0.806 | 11.41 | -3.402 |
T.Q.w.Mew.Mew.L | CC(C)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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 128 | 68 | 4,225 | 1,740 | -199.77506 | 26.363 | 298.15 | 0.43 | 12.058 | -3.595 |
W.P.W.P.F.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 115 | 61 | 2,777 | 1,134 | -176.28586 | 14.437 | 298.15 | 0.772 | 13.313 | -3.969 |
N.S.F.P.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 94 | 47 | 2,400 | 1,007 | -145.75594 | 19.953 | 298.15 | 0.376 | 12.751 | -3.802 |
I.C.S.S.L.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 82 | 40 | 1,132 | 570 | -130.41808 | 26.215 | 298.15 | 0.482 | 11.595 | -3.457 |
l.G.L.S.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 46 | 3,820 | 1,655 | -144.34977 | 48.917 | 298.15 | 0.33 | 12.894 | -3.844 |
V.Y.C.S.Y.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 55 | 3,032 | 2,021 | -166.52372 | 11.401 | 298.15 | 1.014 | 12.28 | -3.661 |
L.F.P.Q.MeI.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 109 | 53 | 3,619 | 1,068 | -164.02205 | 74.006 | 298.15 | 0.356 | 12.7 | -3.787 |
Q.T.G.T.T.P | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 80 | 41 | 881 | 283 | -132.67502 | 57.198 | 298.15 | 0.547 | 9.253 | -2.759 |
a.N.I.L.C.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 96 | 47 | 3,204 | 1,056 | -145.94978 | 47.294 | 298.15 | 0.384 | 12.809 | -3.819 |
S.Q.A.A.n.W | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 86 | 47 | 260 | 92 | -145.17446 | 45.894 | 298.15 | 0.521 | 7.657 | -2.283 |
S.G.I.Met.F.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 84 | 42 | 2,030 | 374 | -131.66545 | 28.393 | 298.15 | 0.444 | 12.339 | -3.679 |
i.N.c.c.c.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 86 | 45 | 1,836 | 1,193 | -139.77591 | 14.354 | 298.15 | 0.801 | 11.114 | -3.314 |
L.T.l.MeA.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 42 | 2,297 | 523 | -136.6848 | 43.024 | 298.15 | 0.4 | 13.439 | -4.007 |
Y.A.S.L.W.P | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 99 | 52 | 2,343 | 1,342 | -156.47174 | 12.158 | 298.15 | 0.62 | 12.212 | -3.641 |
W.N.Mei.S.N.G | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 92 | 49 | 834 | 182 | -151.5064 | 65.379 | 298.15 | 0.52 | 9.133 | -2.723 |
L.MeQ.F.Y.S.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 105 | 54 | 2,330 | 955 | -164.72308 | 33 | 298.15 | 0.723 | 11.684 | -3.483 |
S.G.I.T.I.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 77 | 37 | 1,831 | 199 | -119.94361 | 24.912 | 298.15 | 0.348 | 12.166 | -3.627 |
V.G.T.N.A.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 68 | 35 | 532 | 92 | -112.87871 | 92.086 | 298.15 | 0.173 | 8.118 | -2.42 |
W.MeQ.G.Q.N.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCC(N)=O | 6 | 106 | 59 | 1,200 | 715 | -176.57086 | 11.702 | 298.15 | 1.055 | 9.978 | -2.975 |
Q.F.V.N.Y.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 95 | 51 | 1,363 | 378 | -155.49955 | 24.219 | 298.15 | 0.622 | 11.721 | -3.495 |
Q.N.F.L.W.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 54 | 1,647 | 419 | -162.33411 | 15.748 | 298.15 | 0.667 | 11.647 | -3.472 |
G.Y.N.P.G.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 6 | 84 | 47 | 477 | 296 | -142.56745 | 5.641 | 298.15 | 0.598 | 9.899 | -2.951 |
L.V.C.T.W.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 108 | 56 | 3,419 | 892 | -167.56136 | 19.167 | 298.15 | 0.792 | 13.329 | -3.974 |
V.W.Y.W.F.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=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)NC1=O | 6 | 119 | 65 | 3,127 | 1,106 | -188.6696 | 23.388 | 298.15 | 0.641 | 13.468 | -4.015 |
F.Mei.a.W.N.I | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 109 | 55 | 4,546 | 1,541 | -165.33221 | 63.65 | 298.15 | 0.345 | 12.955 | -3.862 |
f.P.s.I.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 95 | 50 | 1,219 | 538 | -149.2257 | 20.422 | 298.15 | 0.612 | 9.969 | -2.972 |
s.A.MeT.Y.P.q | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 90 | 47 | 627 | 185 | -147.57019 | 41.084 | 298.15 | 0.419 | 9.219 | -2.749 |
Y.Q.L.MeA.L.N | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 103 | 51 | 2,234 | 618 | -159.61188 | 77.784 | 298.15 | 0.083 | 13.359 | -3.983 |
I.MeW.Meq.W.N.Q | 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](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 121 | 64 | 3,448 | 1,498 | -192.3997 | 36.469 | 298.15 | 0.417 | 12.129 | -3.616 |
G.l.N.V.MeF.F | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 50 | 4,119 | 1,278 | -151.25504 | 59.061 | 298.15 | 0.29 | 12.946 | -3.86 |
W.V.S.q.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 52 | 1,190 | 169 | -161.01579 | 61.717 | 298.15 | 0.32 | 10.758 | -3.208 |
Y.Q.T.MeL.T.p | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 102 | 51 | 1,974 | 927 | -160.24066 | 59.565 | 298.15 | 0.267 | 11.985 | -3.573 |
w.i.V.A.F.C | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 100 | 51 | 2,143 | 777 | -152.58807 | 26.62 | 298.15 | 0.519 | 12.175 | -3.63 |
Q.C.C.S.P.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 88 | 48 | 314 | 308 | -147.32836 | 13.747 | 298.15 | 1.107 | 7.652 | -2.281 |
MeI.A.t.I.MeQ.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 96 | 45 | 2,324 | 543 | -144.62172 | 57.151 | 298.15 | 0.288 | 12.188 | -3.634 |
Men.w.P.N.Met.Q | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 103 | 55 | 907 | 239 | -169.66601 | 37.231 | 298.15 | 0.678 | 10.781 | -3.214 |
N.I.MeG.a.MeY.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC(=O)CN(C)C1=O | 6 | 91 | 46 | 2,321 | 475 | -144.51371 | 41.414 | 298.15 | 0.406 | 12.156 | -3.624 |
Q.i.I.S.i.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 101 | 46 | 5,368 | 2,550 | -147.71322 | 39.192 | 298.15 | 0.559 | 13.576 | -4.048 |
W.Y.G.W.L.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 119 | 66 | 3,245 | 2,289 | -189.17846 | 19.865 | 298.15 | 0.614 | 11.006 | -3.282 |
f.W.Q.L.i.MeF | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 122 | 62 | 6,068 | 1,705 | -183.38895 | 48.256 | 298.15 | 0.327 | 13.747 | -4.099 |
Mef.Q.C.I.V.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 109 | 54 | 6,682 | 1,901 | -164.00334 | 19.889 | 298.15 | 0.582 | 13.933 | -4.154 |
L.G.F.C.W.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 95 | 50 | 2,215 | 1,489 | -150.31501 | 16.525 | 298.15 | 0.523 | 11.867 | -3.538 |
Y.Y.T.L.S.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 100 | 52 | 1,596 | 887 | -160.03816 | 19.643 | 298.15 | 0.499 | 11.448 | -3.413 |
W.W.G.N.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 105 | 57 | 1,110 | 441 | -170.07452 | 12.766 | 298.15 | 0.761 | 10.998 | -3.279 |
V.Y.N.MeS.Y.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 57 | 2,427 | 1,126 | -172.03293 | 23.703 | 298.15 | 0.636 | 13.245 | -3.949 |
S.S.t.G.A.n | C[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 67 | 36 | 647 | 330 | -117.83825 | 41.456 | 298.15 | 0.611 | 8.161 | -2.433 |
S.Q.I.A.L.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 6 | 92 | 43 | 2,525 | 571 | -138.21434 | 55.307 | 298.15 | 0.177 | 13.666 | -4.075 |
I.L.l.L.MeV.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 109 | 47 | 7,877 | 3,335 | -150.72121 | 39.695 | 298.15 | 0.408 | 14.967 | -4.462 |
A.F.T.Y.S.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 86 | 46 | 1,760 | 823 | -141.13541 | 28.811 | 298.15 | 0.635 | 11.283 | -3.364 |
Men.Mev.S.P.A.Men | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 88 | 44 | 1,280 | 46 | -140.53195 | 87.076 | 298.15 | 0.189 | 11.727 | -3.496 |
W.P.L.C.W.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 106 | 56 | 1,421 | 797 | -164.64792 | 11.21 | 298.15 | 0.717 | 11.116 | -3.314 |
L.V.W.S.P.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 101 | 51 | 1,917 | 529 | -156.67122 | 57.418 | 298.15 | 0.466 | 11.392 | -3.396 |
L.P.G.G.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O | 6 | 80 | 38 | 1,620 | 489 | -121.2041 | 32.3 | 298.15 | 0.395 | 12.035 | -3.588 |
P.G.Q.L.C.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 82 | 41 | 1,042 | 473 | -129.04335 | 9.376 | 298.15 | 0.779 | 11.675 | -3.481 |
G.S.I.Q.I.A | 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](CO)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 83 | 40 | 1,303 | 273 | -128.71042 | 52.821 | 298.15 | 0.245 | 11.955 | -3.564 |
I.A.MeV.Q.Meq.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC1=O | 6 | 92 | 44 | 3,333 | 237 | -140.64261 | 43.253 | 298.15 | 0.611 | 14.061 | -4.192 |
P.Y.a.T.C.Men | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 46 | 2,145 | 845 | -143.58672 | 19.632 | 298.15 | 0.764 | 12.019 | -3.584 |
P.L.C.W.A.A | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 88 | 45 | 4,701 | 2,155 | -136.68392 | 15.265 | 298.15 | 0.887 | 13.82 | -4.12 |
G.T.Q.I.T.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 85 | 42 | 2,510 | 801 | -136.02594 | 32.976 | 298.15 | 0.435 | 11.649 | -3.473 |
P.W.G.Q.G.G | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC1=O | 6 | 76 | 42 | 296 | 294 | -127.2631 | 23.545 | 298.15 | 0.968 | 6.117 | -1.824 |
G.Q.c.G.S.MeG | CN1CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CS)C(=O)NCC(=O)N[C@@H](CO)C1=O | 6 | 63 | 34 | 428 | 262 | -109.78541 | 28.867 | 298.15 | 0.709 | 7.028 | -2.096 |
A.I.Q.Mef.G.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 87 | 44 | 1,447 | 432 | -137.26427 | 43.983 | 298.15 | 0.271 | 10.307 | -3.073 |
N.A.T.T.A.MeG | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 72 | 37 | 799 | 71 | -120.11832 | 81.442 | 298.15 | 0.233 | 10.543 | -3.143 |
S.Y.l.W.C.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 110 | 60 | 1,111 | 630 | -177.02774 | 21.096 | 298.15 | 0.593 | 10.454 | -3.117 |
Y.P.S.W.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 106 | 56 | 1,639 | 924 | -169.30351 | 25.437 | 298.15 | 0.755 | 10.989 | -3.276 |
N.MeT.C.P.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@@H](C)O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 98 | 49 | 3,789 | 1,360 | -152.17014 | 45.845 | 298.15 | 0.446 | 11.637 | -3.47 |
Mei.G.Men.T.l.A | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C | 6 | 89 | 42 | 2,578 | 408 | -135.04575 | 62.521 | 298.15 | 0.302 | 12.553 | -3.743 |
a.a.N.MeV.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | 6 | 79 | 38 | 1,922 | 121 | -121.4878 | 26.056 | 298.15 | 0.449 | 12.975 | -3.869 |
A.I.T.P.G.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 71 | 35 | 1,119 | 321 | -111.70464 | 31.139 | 298.15 | 0.473 | 11.173 | -3.331 |
W.MeC.Y.w.A.w | C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 117 | 66 | 1,601 | 972 | -189.2579 | 8.273 | 298.15 | 0.885 | 12.28 | -3.661 |
Q.A.C.Met.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 75 | 38 | 1,142 | 410 | -122.46142 | 54.8 | 298.15 | 0.232 | 10.78 | -3.214 |
S.Q.MeN.Y.F.Mec | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 6 | 100 | 54 | 1,832 | 916 | -165.97394 | 14.172 | 298.15 | 0.388 | 10.923 | -3.257 |
Q.i.Mec.Y.V.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 98 | 49 | 1,988 | 467 | -154.09721 | 64.203 | 298.15 | 0.298 | 10.23 | -3.05 |
W.T.N.Mei.G.V | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 97 | 49 | 2,075 | 433 | -151.34219 | 80.055 | 298.15 | 0.111 | 13.371 | -3.986 |
Y.L.A.Y.Q.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 112 | 60 | 2,525 | 633 | -178.8846 | 18.922 | 298.15 | 0.632 | 12.938 | -3.857 |
T.Y.S.T.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 98 | 53 | 1,492 | 858 | -163.34429 | 43.276 | 298.15 | 0.694 | 10.538 | -3.142 |
Y.F.Y.I.y.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 113 | 61 | 5,375 | 3,082 | -180.5179 | 6.907 | 298.15 | 1.445 | 13.699 | -4.084 |
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