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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
w.w.w.C.Mey.Y | CN1C(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 128 | 73 | 2,397 | 1,231 | -208.22867 | 19.089 | 298.15 | 0.894 | 11.507 | -3.431 |
Q.W.G.S.C.s | NC(=O)CC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 81 | 45 | 389 | 375 | -139.65292 | 42.681 | 298.15 | 1.223 | 5.791 | -1.727 |
w.V.MeL.F.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 112 | 55 | 6,438 | 2,757 | -166.06761 | 24.271 | 298.15 | 0.669 | 14.159 | -4.222 |
Mew.L.MeG.I.N.MeL | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 111 | 53 | 10,092 | 4,831 | -163.10732 | 44.499 | 298.15 | 0.503 | 14.531 | -4.333 |
I.V.W.F.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 96 | 49 | 2,531 | 654 | -146.16997 | 38.788 | 298.15 | 0.558 | 13.35 | -3.98 |
S.Q.Y.Y.F.F | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 110 | 61 | 1,790 | 1,181 | -180.58524 | 16.85 | 298.15 | 0.966 | 11.539 | -3.44 |
T.V.T.l.I.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C1=O | 6 | 96 | 44 | 5,111 | 2,124 | -142.20127 | 13.3 | 298.15 | 0.547 | 14.231 | -4.243 |
MeI.Q.C.I.Mew.l | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 115 | 55 | 4,166 | 904 | -169.52676 | 75.601 | 298.15 | 0.185 | 14.003 | -4.175 |
P.W.MeV.L.A.C | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 6 | 97 | 48 | 2,346 | 580 | -146.18904 | 65.412 | 298.15 | 0.272 | 12.239 | -3.649 |
Q.P.Q.G.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 85 | 45 | 414 | 192 | -138.69311 | 44.382 | 298.15 | 0.605 | 7.199 | -2.146 |
Y.c.N.p.a.T | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 84 | 45 | 1,167 | 645 | -140.42479 | 12.554 | 298.15 | 0.777 | 10.855 | -3.236 |
L.N.MeF.W.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 120 | 62 | 4,591 | 1,469 | -184.2996 | 42.46 | 298.15 | 0.279 | 12.808 | -3.819 |
F.Met.C.T.Met.I | 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](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 48 | 5,806 | 2,957 | -151.64856 | 27.818 | 298.15 | 0.531 | 13.207 | -3.938 |
P.N.T.W.G.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 93 | 51 | 505 | 274 | -152.55942 | 21.712 | 298.15 | 0.83 | 9.374 | -2.795 |
N.MeL.I.S.Mef.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC1=O | 6 | 112 | 55 | 3,316 | 934 | -167.98489 | 52.223 | 298.15 | 0.221 | 13.539 | -4.037 |
P.A.W.L.Mey.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 105 | 55 | 3,424 | 1,410 | -165.2366 | 3.254 | 298.15 | 0.598 | 14.178 | -4.227 |
Mey.L.S.s.N.MeS | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC1=O | 6 | 93 | 48 | 3,705 | 1,356 | -152.63469 | 15.615 | 298.15 | 0.683 | 12.759 | -3.804 |
q.Y.Y.P.W.G | NC(=O)CC[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 58 | 772 | 664 | -171.53438 | 5.863 | 298.15 | 0.892 | 10.803 | -3.221 |
Met.Mey.a.T.a.W | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 99 | 52 | 5,035 | 1,285 | -158.37872 | 23.587 | 298.15 | 0.492 | 13.472 | -4.017 |
MeG.G.L.S.G.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CN(C)C(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 61 | 31 | 849 | 309 | -100.03901 | 17.488 | 298.15 | 0.461 | 11.052 | -3.295 |
Q.V.A.A.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 93 | 46 | 2,206 | 254 | -143.61865 | 16.958 | 298.15 | 0.496 | 14.519 | -4.329 |
Mei.s.I.Mei.p.MeQ | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 6 | 108 | 49 | 5,887 | 1,307 | -156.19105 | 43.667 | 298.15 | 0.341 | 14.564 | -4.342 |
MeN.f.T.i.N.F | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 104 | 54 | 1,751 | 711 | -164.99173 | 26.688 | 298.15 | 0.524 | 12.147 | -3.622 |
MeT.P.G.N.Mew.W | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 103 | 56 | 1,468 | 654 | -166.62655 | 21.305 | 298.15 | 0.507 | 11.745 | -3.502 |
W.Q.S.A.F.F | 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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 56 | 944 | 396 | -165.29017 | 15.863 | 298.15 | 0.614 | 10.653 | -3.176 |
T.n.Met.A.P.q | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=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]2CCCN2C1=O | 6 | 86 | 44 | 1,815 | 544 | -141.44381 | 29.151 | 298.15 | 0.42 | 11.499 | -3.429 |
MeT.Q.V.I.Q.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 100 | 49 | 3,678 | 444 | -157.54182 | 23.729 | 298.15 | 0.64 | 13.656 | -4.072 |
P.T.L.L.G.T | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 87 | 41 | 3,127 | 1,444 | -131.60651 | 30.262 | 298.15 | 0.401 | 13.209 | -3.938 |
I.L.T.S.V.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 96 | 45 | 2,317 | 759 | -145.44759 | 74.571 | 298.15 | 0.129 | 12.898 | -3.846 |
MeA.MeQ.l.MeA.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)CNC1=O | 6 | 91 | 42 | 6,706 | 2,252 | -134.13933 | 25.634 | 298.15 | 0.564 | 15.025 | -4.48 |
y.y.G.L.MeW.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 109 | 59 | 1,849 | 898 | -175.71018 | 24.348 | 298.15 | 0.544 | 11.241 | -3.351 |
A.F.G.l.F.V | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 92 | 46 | 3,134 | 888 | -138.42824 | 12.941 | 298.15 | 0.776 | 14.504 | -4.324 |
T.a.V.Y.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 88 | 44 | 3,131 | 894 | -138.1006 | 28.892 | 298.15 | 0.581 | 12.916 | -3.851 |
Y.Y.Y.T.P.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 105 | 58 | 1,069 | 422 | -175.10448 | 19.225 | 298.15 | 0.836 | 10.65 | -3.175 |
G.A.V.Y.A.P | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 78 | 40 | 1,313 | 426 | -123.43956 | 18.313 | 298.15 | 0.339 | 11.884 | -3.543 |
P.Y.T.Men.Y.MeY | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 111 | 60 | 3,940 | 1,483 | -181.43203 | 12.132 | 298.15 | 0.547 | 12.84 | -3.828 |
MeA.Q.S.G.Q.MeF | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 88 | 46 | 622 | 204 | -143.76352 | 64.245 | 298.15 | 0.229 | 9.162 | -2.732 |
I.L.Mef.Mef.q.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)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](CC(C)C)NC1=O | 6 | 121 | 60 | 5,497 | 1,134 | -178.81307 | 40.672 | 298.15 | 0.597 | 14.678 | -4.376 |
MeW.C.A.Y.MeA.MeQ | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 54 | 5,831 | 2,047 | -163.14634 | 18.126 | 298.15 | 0.44 | 14.048 | -4.188 |
A.Q.G.I.n.I | 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@@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 86 | 42 | 1,498 | 549 | -134.31053 | 70.174 | 298.15 | 0.326 | 11.799 | -3.518 |
W.y.P.W.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 116 | 63 | 2,566 | 1,505 | -184.70243 | 17.016 | 298.15 | 0.895 | 12.257 | -3.654 |
A.G.Q.MeF.MeF.Met | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 6 | 97 | 50 | 2,919 | 229 | -152.14965 | 69.126 | 298.15 | 0.371 | 11.702 | -3.489 |
t.n.G.t.Mei.q | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N1C | 6 | 88 | 44 | 1,896 | 448 | -142.44066 | 4.588 | 298.15 | 0.502 | 12.741 | -3.799 |
l.G.I.I.L.C | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 94 | 42 | 7,892 | 3,295 | -134.06182 | 14.364 | 298.15 | 0.942 | 14.666 | -4.373 |
T.S.C.I.V.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 87 | 41 | 2,214 | 605 | -132.69294 | 44.246 | 298.15 | 0.34 | 12.426 | -3.705 |
MeL.Y.A.A.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 6 | 96 | 46 | 5,046 | 1,265 | -142.44223 | 3.329 | 298.15 | 0.695 | 14.935 | -4.453 |
G.C.A.C.y.W | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 84 | 47 | 846 | 620 | -140.90587 | 8.409 | 298.15 | 0.733 | 9.56 | -2.85 |
S.N.N.Y.L.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 93 | 50 | 1,112 | 499 | -157.50754 | 25.303 | 298.15 | 0.673 | 10.476 | -3.123 |
Y.Q.P.p.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 99 | 50 | 3,030 | 1,754 | -155.16338 | 27.566 | 298.15 | 0.701 | 11.296 | -3.368 |
L.Q.N.T.G.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 48 | 1,303 | 408 | -151.01146 | 33.687 | 298.15 | 0.805 | 11.169 | -3.33 |
Meq.Mef.Mes.W.Mef.S | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 6 | 115 | 61 | 4,127 | 1,691 | -182.00557 | 27.151 | 298.15 | 0.556 | 13.338 | -3.977 |
Mel.a.Met.c.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@H](CS)C(=O)NCC(=O)N1C | 6 | 89 | 41 | 5,568 | 1,428 | -131.78678 | 34.152 | 298.15 | 0.378 | 14.434 | -4.303 |
N.Y.MeV.S.F.C | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 96 | 51 | 3,186 | 1,362 | -156.30712 | 28.781 | 298.15 | 0.776 | 11.897 | -3.547 |
Met.P.P.A.P.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 83 | 41 | 705 | 91 | -127.67266 | 13.822 | 298.15 | 0.457 | 11.307 | -3.371 |
p.F.MeN.S.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 90 | 47 | 1,535 | 612 | -145.64814 | 30.199 | 298.15 | 0.742 | 10.243 | -3.054 |
I.L.A.S.Y.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 87 | 43 | 3,101 | 1,558 | -134.84445 | 15.739 | 298.15 | 0.565 | 12.886 | -3.842 |
F.F.N.W.G.Mef | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccccc1 | 6 | 108 | 60 | 634 | 254 | -172.9401 | 37.147 | 298.15 | 0.477 | 9.876 | -2.944 |
L.MeW.V.W.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 122 | 61 | 6,551 | 1,597 | -182.57714 | 44.836 | 298.15 | 0.566 | 13.107 | -3.908 |
S.V.A.T.F.P | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 85 | 43 | 2,155 | 567 | -133.82624 | 26.842 | 298.15 | 0.428 | 12.106 | -3.609 |
Mef.C.p.A.V.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 98 | 51 | 4,363 | 2,051 | -151.57695 | 10.065 | 298.15 | 0.605 | 13.58 | -4.049 |
Mec.MeW.MeT.MeC.MeY.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 113 | 58 | 9,689 | 3,511 | -177.51996 | 14.832 | 298.15 | 0.686 | 14.711 | -4.386 |
C.P.I.c.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 6 | 83 | 43 | 686 | 371 | -133.09974 | 36.998 | 298.15 | 0.61 | 8.954 | -2.67 |
G.A.W.C.t.W | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 90 | 50 | 719 | 307 | -148.56069 | 24.157 | 298.15 | 0.659 | 9.394 | -2.801 |
S.Mec.L.n.N.Mec | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 86 | 44 | 3,269 | 1,752 | -141.69962 | 7.605 | 298.15 | 0.749 | 12.723 | -3.793 |
I.A.MeS.S.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 89 | 41 | 4,070 | 954 | -132.61034 | 41.501 | 298.15 | 0.52 | 12.827 | -3.824 |
F.G.Mef.C.Mes.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 48 | 2,557 | 301 | -145.73668 | 61.01 | 298.15 | 0.397 | 11.899 | -3.548 |
P.Mel.P.L.F.Meq | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 109 | 52 | 5,566 | 2,541 | -159.67904 | 1.018 | 298.15 | 1.378 | 13.732 | -4.094 |
Y.G.N.T.Q.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 87 | 47 | 847 | 548 | -148.74191 | 16.437 | 298.15 | 0.424 | 10.102 | -3.012 |
P.C.Q.P.W.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 50 | 1,116 | 1,103 | -150.66918 | 17.067 | 298.15 | 1.665 | 9.093 | -2.711 |
Y.T.A.Mec.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 51 | 4,790 | 2,261 | -157.0615 | 21.468 | 298.15 | 0.933 | 13.177 | -3.929 |
C.W.T.A.L.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 97 | 48 | 3,697 | 2,007 | -148.0958 | 31.852 | 298.15 | 0.666 | 13.054 | -3.892 |
N.n.V.C.N.S | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 80 | 43 | 550 | 193 | -138.62088 | 32.37 | 298.15 | 0.542 | 8.42 | -2.51 |
W.Mev.MeC.V.P.MeC | CC(C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 50 | 7,863 | 1,580 | -152.59654 | 15.284 | 298.15 | 0.802 | 14.019 | -4.18 |
Met.S.I.F.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 48 | 5,935 | 1,948 | -151.56741 | 15.768 | 298.15 | 0.559 | 14.543 | -4.336 |
A.F.Q.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 101 | 53 | 1,860 | 741 | -159.08478 | 18.281 | 298.15 | 0.65 | 12.554 | -3.743 |
A.MeL.Met.MeL.MeC.MeN | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 6 | 102 | 47 | 6,151 | 1,004 | -150.95416 | 38.33 | 298.15 | 0.309 | 14.601 | -4.353 |
F.Mey.L.C.W.G | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 6 | 105 | 56 | 2,573 | 1,716 | -165.21283 | 11.968 | 298.15 | 0.695 | 12.857 | -3.833 |
V.F.G.T.P.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 85 | 43 | 2,241 | 726 | -131.91977 | 11.281 | 298.15 | 0.596 | 12.378 | -3.69 |
G.Y.N.S.MeY.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 93 | 50 | 1,595 | 837 | -153.97323 | 27.166 | 298.15 | 0.293 | 10.632 | -3.17 |
Q.MeY.N.P.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 51 | 4,670 | 2,014 | -158.67916 | 9.634 | 298.15 | 0.967 | 13.393 | -3.993 |
T.Met.Mec.I.Met.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 92 | 44 | 3,821 | 1,476 | -143.17218 | 31.686 | 298.15 | 0.623 | 12.903 | -3.847 |
Mew.s.L.s.N.F | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC1=O | 6 | 102 | 54 | 2,365 | 923 | -163.96103 | 31.354 | 298.15 | 0.448 | 10.974 | -3.272 |
L.G.Meq.MeS.Mey.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC1=O | 6 | 98 | 49 | 2,079 | 511 | -152.99609 | 43.078 | 298.15 | 0.493 | 12.028 | -3.586 |
N.MeC.Q.MeG.V.W | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 95 | 50 | 1,632 | 565 | -153.85366 | 38.999 | 298.15 | 0.389 | 11.022 | -3.286 |
l.Mev.L.Mev.T.F | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 110 | 50 | 4,090 | 792 | -156.10682 | 49.612 | 298.15 | 0.304 | 13.92 | -4.15 |
Mes.n.A.Q.S.F | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 86 | 46 | 1,097 | 404 | -144.66095 | 27.919 | 298.15 | 0.646 | 10.441 | -3.113 |
A.Q.F.s.q.q | 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](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 92 | 49 | 794 | 325 | -153.4331 | 11.131 | 298.15 | 0.457 | 9.453 | -2.819 |
N.MeA.W.C.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 92 | 48 | 3,533 | 1,846 | -147.4363 | 9.989 | 298.15 | 0.922 | 12.762 | -3.805 |
F.i.L.Y.s.n | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 104 | 53 | 2,081 | 795 | -162.57323 | 44.721 | 298.15 | 0.351 | 11.915 | -3.553 |
G.G.MeV.C.F.MeQ | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N1C | 6 | 84 | 43 | 2,362 | 753 | -133.27433 | 11.518 | 298.15 | 0.722 | 13.021 | -3.882 |
Q.F.V.MeL.G.N | CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 96 | 48 | 2,439 | 529 | -149.19764 | 62.075 | 298.15 | 0.339 | 11.788 | -3.514 |
S.MeG.l.C.T.MeG | CC(C)C[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 6 | 75 | 37 | 2,417 | 858 | -120.02461 | 36.927 | 298.15 | 0.591 | 12.126 | -3.615 |
Men.G.I.Men.C.w | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 95 | 50 | 2,787 | 1,072 | -153.85112 | 13.849 | 298.15 | 0.44 | 12.012 | -3.581 |
V.P.N.A.Y.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 6 | 86 | 45 | 3,896 | 1,206 | -139.52075 | 29.885 | 298.15 | 0.986 | 12.37 | -3.688 |
I.C.V.F.Q.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 103 | 52 | 2,474 | 305 | -157.67435 | 20.345 | 298.15 | 0.489 | 13.844 | -4.128 |
Q.MeG.Mey.T.Q.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 96 | 50 | 1,202 | 416 | -156.33207 | 27.365 | 298.15 | 0.758 | 11.16 | -3.327 |
N.A.A.MeI.L.Mec | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 6 | 89 | 42 | 4,050 | 689 | -134.2242 | 47.461 | 298.15 | 0.461 | 11.912 | -3.552 |
W.V.L.W.C.Mec | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 108 | 56 | 3,980 | 2,113 | -166.7403 | 24.58 | 298.15 | 0.615 | 11.383 | -3.394 |
Mec.f.Mes.f.N.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CS | 6 | 103 | 56 | 3,677 | 1,757 | -168.02899 | 13.836 | 298.15 | 0.645 | 10.85 | -3.235 |
V.Q.C.MeL.F.T | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 100 | 49 | 2,684 | 984 | -153.18584 | 81.297 | 298.15 | 0.189 | 11.871 | -3.539 |
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