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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
P.L.MeA.Mes.Mes.Q | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](C)N(C)C1=O | 6 | 91 | 44 | 2,893 | 847 | -141.2569 | 63.456 | 298.15 | 0.251 | 10.987 | -3.276 |
q.V.Q.I.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 99 | 47 | 4,826 | 1,939 | -150.22731 | 42.402 | 298.15 | 0.689 | 13.503 | -4.026 |
W.MeN.I.I.S.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC1=O | 6 | 112 | 54 | 6,149 | 2,427 | -167.1725 | 59.057 | 298.15 | 0.16 | 13.978 | -4.167 |
p.W.S.S.N.Y | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 95 | 53 | 1,265 | 1,111 | -160.69535 | 8.281 | 298.15 | 1.125 | 10.096 | -3.01 |
S.I.Y.I.Q.Q | 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](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 104 | 52 | 3,124 | 725 | -163.67718 | 31.798 | 298.15 | 0.524 | 12.352 | -3.683 |
Mef.C.C.MeL.MeS.Mel | CC(C)C[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 103 | 49 | 8,743 | 3,368 | -153.08242 | 38.581 | 298.15 | 0.537 | 14.019 | -4.18 |
T.C.T.L.V.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 81 | 39 | 1,412 | 385 | -126.3645 | 81.744 | 298.15 | 0.137 | 12.508 | -3.729 |
q.N.s.N.Mef.Q | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccccc1 | 6 | 96 | 52 | 236 | 116 | -163.10218 | 39.546 | 298.15 | 0.399 | 6.741 | -2.01 |
A.Y.I.Y.I.W | 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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 114 | 59 | 3,802 | 2,019 | -175.54562 | 23.224 | 298.15 | 0.561 | 13.504 | -4.026 |
P.w.T.S.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 6 | 92 | 47 | 1,437 | 499 | -144.74014 | 17.593 | 298.15 | 0.515 | 11.022 | -3.286 |
C.N.P.I.F.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 50 | 2,370 | 933 | -154.60006 | 37.897 | 298.15 | 0.688 | 11.238 | -3.351 |
T.MeI.G.I.Meq.a | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 92 | 43 | 3,007 | 684 | -138.21042 | 33.786 | 298.15 | 0.485 | 12.09 | -3.605 |
P.MeI.V.G.L.MeI | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 100 | 44 | 6,365 | 546 | -139.30348 | 27.489 | 298.15 | 0.396 | 15.866 | -4.73 |
S.N.P.I.C.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 76 | 39 | 1,049 | 570 | -124.61195 | 20.167 | 298.15 | 0.719 | 9.955 | -2.968 |
W.Y.A.Men.F.MeQ | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 6 | 112 | 61 | 2,860 | 1,092 | -181.29444 | 34.367 | 298.15 | 0.836 | 11.543 | -3.442 |
S.V.G.S.MeL.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 86 | 40 | 3,164 | 1,478 | -129.44124 | 22.591 | 298.15 | 0.495 | 12.743 | -3.799 |
MeI.MeI.G.Men.N.V | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 98 | 46 | 2,745 | 236 | -146.96985 | 70.892 | 298.15 | 0.228 | 13.205 | -3.937 |
A.L.W.N.Q.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 95 | 50 | 1,310 | 481 | -154.67571 | 37.551 | 298.15 | 0.439 | 9.555 | -2.849 |
I.W.C.S.MeS.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 100 | 53 | 4,008 | 2,695 | -161.61636 | 19.044 | 298.15 | 0.912 | 12.479 | -3.721 |
T.F.MeC.F.P.t | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 50 | 2,472 | 844 | -151.96508 | 12.474 | 298.15 | 0.64 | 12.419 | -3.703 |
P.p.MeG.P.W.F | CN1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C1=O | 6 | 96 | 51 | 839 | 362 | -149.4719 | 14.129 | 298.15 | 0.885 | 10.415 | -3.105 |
Mey.MeL.MeC.A.MeL.Mey | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1C | 6 | 116 | 56 | 13,399 | 3,187 | -171.98655 | 6.615 | 298.15 | 0.851 | 16.836 | -5.02 |
S.P.V.S.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 81 | 39 | 2,123 | 839 | -125.26724 | 54.375 | 298.15 | 0.415 | 10.369 | -3.092 |
I.I.P.C.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 106 | 51 | 5,634 | 3,157 | -155.6875 | 29.036 | 298.15 | 0.671 | 13.481 | -4.019 |
I.Q.I.C.P.MeT | 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@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 97 | 46 | 3,449 | 1,663 | -146.77931 | 46.085 | 298.15 | 0.372 | 12.014 | -3.582 |
MeW.Mew.A.S.L.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 121 | 64 | 4,868 | 1,772 | -186.93523 | 41.813 | 298.15 | 0.422 | 12.574 | -3.749 |
A.V.Q.F.G.f | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 47 | 462 | 50 | -141.76295 | 62.953 | 298.15 | 0.255 | 10.878 | -3.243 |
I.MeC.W.T.G.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C1=O | 6 | 102 | 54 | 3,693 | 1,749 | -161.22408 | 19.951 | 298.15 | 0.605 | 12.092 | -3.605 |
N.I.I.L.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 106 | 51 | 4,791 | 2,374 | -158.43672 | 39.799 | 298.15 | 0.415 | 14.044 | -4.187 |
Mey.Mec.V.S.Mey.Mes | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 6 | 103 | 53 | 3,549 | 928 | -164.28161 | 38.615 | 298.15 | 0.501 | 12.937 | -3.857 |
Y.Mey.Y.F.MeL.N | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 122 | 65 | 4,107 | 1,366 | -193.26852 | 30.482 | 298.15 | 0.534 | 12.169 | -3.628 |
MeY.T.t.Mel.I.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 113 | 54 | 3,093 | 902 | -170.74687 | 75.494 | 298.15 | 0.116 | 13.937 | -4.155 |
C.S.C.S.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 80 | 41 | 704 | 423 | -132.9343 | 22.287 | 298.15 | 0.683 | 9.634 | -2.872 |
P.W.I.W.C.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 62 | 2,654 | 1,296 | -181.45244 | 32.383 | 298.15 | 0.64 | 11.555 | -3.445 |
P.G.MeQ.W.i.P | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 98 | 50 | 1,888 | 814 | -151.58914 | 45.585 | 298.15 | 0.65 | 10.129 | -3.02 |
Y.A.V.W.P.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 51 | 1,387 | 712 | -152.49124 | 31.083 | 298.15 | 0.383 | 10.486 | -3.126 |
G.Q.MeY.F.N.MeY | CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 106 | 58 | 1,574 | 584 | -174.46585 | 13.879 | 298.15 | 0.608 | 11.338 | -3.38 |
W.A.L.Mec.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 99 | 52 | 2,968 | 1,604 | -157.55952 | 26.154 | 298.15 | 0.652 | 12.069 | -3.598 |
s.s.n.T.p.Q | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 6 | 81 | 43 | 185 | 129 | -139.16447 | 35.855 | 298.15 | 0.592 | 6.205 | -1.85 |
i.N.P.MeI.MeN.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 105 | 49 | 6,621 | 1,584 | -155.46132 | 60.786 | 298.15 | 0.353 | 13.897 | -4.143 |
Q.G.A.L.A.MeC | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC1=O | 6 | 77 | 38 | 2,061 | 341 | -121.559 | 18.777 | 298.15 | 0.347 | 12.58 | -3.751 |
Q.MeS.T.F.F.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 54 | 1,755 | 674 | -165.88724 | 37.025 | 298.15 | 0.647 | 11.259 | -3.357 |
N.G.y.P.A.N | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 80 | 44 | 227 | 123 | -136.43389 | 35.229 | 298.15 | 0.481 | 7.244 | -2.16 |
T.V.N.MeI.W.G | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 97 | 49 | 3,915 | 1,465 | -151.34116 | 18.531 | 298.15 | 0.542 | 13.147 | -3.92 |
A.L.G.G.I.MeF | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 85 | 41 | 3,502 | 533 | -126.70396 | 29.489 | 298.15 | 0.326 | 13.058 | -3.893 |
f.I.f.L.Y.f | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 6 | 119 | 61 | 4,603 | 1,318 | -178.62214 | 24.175 | 298.15 | 0.478 | 14.979 | -4.466 |
C.Mes.Men.w.MeC.Y | CN1C(=O)[C@H](CS)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](CC(N)=O)N(C)C(=O)[C@H]1CO | 6 | 101 | 55 | 3,794 | 1,675 | -167.29409 | 12.787 | 298.15 | 0.729 | 13.076 | -3.899 |
P.C.i.C.C.V | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 6 | 82 | 40 | 2,990 | 1,738 | -126.88313 | 7.048 | 298.15 | 0.788 | 13.135 | -3.916 |
F.G.G.G.C.MeN | CN1C(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 6 | 69 | 38 | 240 | 81 | -117.44516 | 47.204 | 298.15 | 0.399 | 6.389 | -1.905 |
L.G.MeI.T.T.S | CC[C@H](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](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C | 6 | 87 | 41 | 2,640 | 540 | -133.5107 | 32.358 | 298.15 | 0.484 | 12.997 | -3.875 |
I.F.MeI.P.P.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 46 | 4,779 | 1,238 | -140.50765 | 14.25 | 298.15 | 0.591 | 14.593 | -4.351 |
Q.C.s.Q.G.W | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 87 | 48 | 147 | 147 | -148.42011 | 29.238 | 298.15 | 0.918 | 5.519 | -1.646 |
W.Mes.MeF.T.MeS.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 6 | 109 | 58 | 2,607 | 1,353 | -173.24931 | 23.663 | 298.15 | 0.533 | 13.06 | -3.894 |
S.S.N.V.Q.f | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 47 | 1,114 | 347 | -147.82773 | 28.8 | 298.15 | 0.559 | 10.085 | -3.007 |
L.Q.F.N.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 51 | 2,643 | 1,268 | -158.94347 | 5.926 | 298.15 | 0.72 | 12.597 | -3.756 |
l.S.Y.C.P.T | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 90 | 46 | 1,803 | 1,137 | -144.31851 | 17.396 | 298.15 | 0.638 | 11.562 | -3.447 |
C.W.L.V.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 104 | 54 | 2,179 | 1,004 | -160.32901 | 51.854 | 298.15 | 0.321 | 12.962 | -3.865 |
MeC.N.P.A.T.MeG | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 76 | 39 | 1,781 | 468 | -124.61588 | 45.028 | 298.15 | 0.553 | 10.993 | -3.277 |
P.Q.G.N.C.W | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 87 | 48 | 295 | 293 | -146.51075 | 26.039 | 298.15 | 1.007 | 6.05 | -1.804 |
C.A.I.MeS.V.MeS | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N(C)C1=O | 6 | 84 | 40 | 4,668 | 1,585 | -129.51879 | 32.957 | 298.15 | 0.45 | 13.372 | -3.987 |
Mel.C.MeN.t.P.W | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 102 | 52 | 2,134 | 895 | -159.91627 | 72.018 | 298.15 | 0.298 | 12.14 | -3.619 |
Mel.y.MeW.W.A.N | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 118 | 63 | 3,344 | 899 | -185.71121 | 30.071 | 298.15 | 0.478 | 12.531 | -3.736 |
C.F.Y.n.S.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 94 | 51 | 782 | 354 | -157.21241 | 49.112 | 298.15 | 0.75 | 8.497 | -2.533 |
Men.F.Mei.V.MeV.MeY | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 118 | 57 | 7,730 | 672 | -174.32632 | 64.034 | 298.15 | 0.214 | 13.288 | -3.962 |
I.Y.C.G.a.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 82 | 42 | 1,743 | 963 | -131.75504 | 34.173 | 298.15 | 0.586 | 11.741 | -3.501 |
W.MeV.A.V.P.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 104 | 53 | 3,533 | 477 | -158.74277 | 19.299 | 298.15 | 0.719 | 14.675 | -4.375 |
P.Mev.N.MeA.Mev.F | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N1C | 6 | 99 | 48 | 5,630 | 861 | -148.02536 | 25.531 | 298.15 | 0.33 | 13.789 | -4.111 |
Mec.S.t.L.l.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 96 | 44 | 6,797 | 2,534 | -142.19672 | 10.334 | 298.15 | 0.856 | 14.488 | -4.32 |
T.G.C.MeV.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 39 | 2,087 | 962 | -126.35475 | 38.956 | 298.15 | 0.567 | 11.331 | -3.378 |
Mev.W.Mev.T.A.q | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 103 | 51 | 4,036 | 540 | -157.6793 | 20.067 | 298.15 | 0.411 | 14.274 | -4.256 |
G.S.S.N.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 76 | 39 | 1,076 | 407 | -127.33849 | 30.078 | 298.15 | 0.3 | 9.938 | -2.963 |
Mec.C.Men.n.Men.c | CN1C(=O)[C@H](CS)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 6 | 84 | 45 | 2,689 | 725 | -144.21157 | 8.715 | 298.15 | 0.534 | 12.38 | -3.691 |
p.I.F.Q.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 111 | 58 | 2,588 | 989 | -173.99247 | 10.02 | 298.15 | 0.832 | 13.101 | -3.906 |
Mes.A.F.T.MeL.MeF | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 103 | 51 | 4,806 | 1,036 | -156.04805 | 20.094 | 298.15 | 0.305 | 14.223 | -4.24 |
C.MeW.P.s.MeT.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N1C | 6 | 100 | 53 | 4,656 | 2,193 | -159.69693 | 14.517 | 298.15 | 0.891 | 12.866 | -3.836 |
I.Y.Y.Mel.T.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 118 | 60 | 2,899 | 1,237 | -182.28284 | 48.562 | 298.15 | 0.283 | 13.202 | -3.936 |
A.A.V.Q.w.W | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 54 | 1,780 | 315 | -160.41585 | 23.047 | 298.15 | 0.487 | 13.272 | -3.957 |
L.L.MeW.C.T.Mey | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 114 | 57 | 5,260 | 2,272 | -173.39567 | 18.361 | 298.15 | 0.584 | 13.082 | -3.9 |
G.W.L.N.P.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 98 | 52 | 2,316 | 1,001 | -154.82733 | 11.613 | 298.15 | 0.9 | 13.034 | -3.886 |
W.Mev.Y.A.G.P | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 95 | 50 | 1,619 | 594 | -149.23701 | 26.985 | 298.15 | 0.534 | 12.309 | -3.67 |
Y.C.f.S.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 52 | 2,140 | 835 | -159.48104 | 6.149 | 298.15 | 0.831 | 13.417 | -4 |
G.Met.a.q.W.G | C[C@H](O)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NCC(=O)N1C | 6 | 82 | 44 | 644 | 308 | -135.51011 | 67.9 | 298.15 | 0.448 | 8.816 | -2.628 |
Y.MeC.C.MeT.MeL.MeC | CC(C)C[C@H]1C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 99 | 49 | 7,742 | 3,462 | -154.07295 | 15.788 | 298.15 | 0.782 | 13.835 | -4.125 |
P.Mew.F.S.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 105 | 54 | 4,186 | 2,175 | -162.79106 | 40.671 | 298.15 | 0.602 | 12.506 | -3.729 |
V.L.P.F.MeQ.MeG | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 99 | 48 | 4,266 | 1,298 | -148.02302 | 22.763 | 298.15 | 0.641 | 14.542 | -4.336 |
A.F.C.L.T.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 81 | 41 | 1,731 | 839 | -127.68381 | 27.684 | 298.15 | 0.579 | 11.765 | -3.508 |
Mec.I.V.MeV.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 6 | 89 | 41 | 7,871 | 2,260 | -130.97354 | 13.228 | 298.15 | 0.711 | 14.38 | -4.287 |
F.MeV.C.G.F.A | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 87 | 45 | 4,320 | 1,210 | -135.33576 | 12.509 | 298.15 | 0.764 | 13.233 | -3.945 |
L.T.Y.G.N.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 102 | 54 | 2,827 | 847 | -163.97903 | 19.54 | 298.15 | 0.496 | 11.907 | -3.55 |
C.A.F.I.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 88 | 46 | 1,966 | 1,171 | -139.41577 | 23.144 | 298.15 | 0.588 | 11.421 | -3.405 |
F.F.P.S.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 102 | 54 | 1,757 | 1,040 | -160.45011 | 35.351 | 298.15 | 0.742 | 11.096 | -3.308 |
V.G.S.T.T.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 72 | 36 | 472 | 140 | -117.68073 | 67.757 | 298.15 | 0.154 | 9.513 | -2.836 |
a.I.a.N.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O | 6 | 88 | 46 | 848 | 307 | -141.02956 | 59.435 | 298.15 | 0.256 | 10.927 | -3.258 |
W.W.A.A.P.L | 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](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 53 | 1,172 | 429 | -156.07751 | 55.848 | 298.15 | 0.343 | 11.125 | -3.317 |
L.C.Mel.N.MeS.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CS)NC1=O | 6 | 91 | 44 | 3,751 | 1,838 | -142.3553 | 33.943 | 298.15 | 0.528 | 13.077 | -3.899 |
l.T.I.C.L.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 44 | 6,350 | 2,852 | -140.29449 | 15.418 | 298.15 | 0.913 | 14.458 | -4.311 |
T.V.Y.W.W.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 58 | 2,367 | 1,326 | -170.61304 | 34.247 | 298.15 | 0.765 | 12.061 | -3.596 |
A.N.L.P.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 90 | 44 | 1,584 | 546 | -139.63721 | 60.879 | 298.15 | 0.301 | 11.997 | -3.577 |
C.F.N.Y.P.S | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 91 | 50 | 1,660 | 1,298 | -152.13485 | 14.208 | 298.15 | 1.142 | 10.455 | -3.117 |
G.I.N.A.Y.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 90 | 45 | 1,577 | 469 | -140.44371 | 36.012 | 298.15 | 0.369 | 12.223 | -3.644 |
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