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.T.L.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](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 42 | 1,922 | 609 | -137.57772 | 66.884 | 298.15 | 0.241 | 11.145 | -3.323 |
V.N.T.w.N.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 104 | 53 | 1,949 | 237 | -164.1811 | 48.678 | 298.15 | 0.367 | 11.259 | -3.357 |
MeW.Y.a.MeL.N.Q | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N1C | 6 | 111 | 58 | 3,473 | 1,085 | -175.90591 | 28.449 | 298.15 | 0.429 | 13.631 | -4.064 |
MeA.A.MeA.L.p.T | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O | 6 | 83 | 39 | 3,374 | 521 | -124.37348 | 37.576 | 298.15 | 0.435 | 12.822 | -3.823 |
S.s.y.C.C.F | O=C1N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 6 | 85 | 47 | 775 | 628 | -144.45591 | 9.482 | 298.15 | 0.821 | 9.612 | -2.866 |
T.S.MeL.MeN.y.Q | CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(N)=O)C(=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)N[C@@H](CO)C(=O)N1C | 6 | 102 | 52 | 2,600 | 913 | -164.57074 | 44.035 | 298.15 | 0.391 | 12.982 | -3.871 |
T.A.S.P.G.F | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 76 | 40 | 998 | 407 | -124.32427 | 41.628 | 298.15 | 0.545 | 9.191 | -2.74 |
V.Mew.W.Mew.Y.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 129 | 70 | 5,412 | 2,097 | -200.83338 | 21.497 | 298.15 | 0.757 | 13.389 | -3.992 |
T.W.A.Men.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 95 | 50 | 3,546 | 1,210 | -154.67327 | 8.15 | 298.15 | 0.579 | 13.451 | -4.01 |
F.Q.V.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 91 | 46 | 2,401 | 732 | -143.68121 | 10.667 | 298.15 | 0.825 | 12.138 | -3.619 |
P.MeL.MeL.W.P.MeS | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 6 | 110 | 53 | 7,272 | 2,100 | -161.81022 | 24.256 | 298.15 | 0.67 | 15.317 | -4.567 |
F.p.Q.P.p.Met | C[C@H](O)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C(=O)N1C | 6 | 96 | 49 | 2,764 | 1,339 | -150.0722 | 12.479 | 298.15 | 0.637 | 11.204 | -3.34 |
S.T.N.C.V.G | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 73 | 38 | 907 | 463 | -123.35289 | 42.959 | 298.15 | 0.542 | 9.341 | -2.785 |
S.MeT.Met.s.Y.MeN | C[C@H](O)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 94 | 49 | 1,994 | 585 | -156.70472 | 31.776 | 298.15 | 0.313 | 12.668 | -3.777 |
Y.W.Y.Mel.Mel.F | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 130 | 67 | 9,534 | 3,062 | -196.76625 | 2.844 | 298.15 | 0.683 | 16.114 | -4.804 |
Y.G.C.T.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 78 | 42 | 1,472 | 855 | -132.73905 | 14.801 | 298.15 | 0.881 | 10.878 | -3.243 |
W.P.W.N.N.S | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 101 | 57 | 133 | 133 | -169.96124 | 28.325 | 298.15 | 0.957 | 5.714 | -1.704 |
I.L.MeS.I.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CC(C)C)NC1=O | 6 | 100 | 44 | 9,115 | 2,706 | -141.21539 | 32.861 | 298.15 | 0.48 | 15.285 | -4.557 |
V.A.L.L.i.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 107 | 50 | 6,414 | 2,115 | -153.45336 | 68.288 | 298.15 | 0.11 | 15.746 | -4.695 |
C.F.Y.c.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 106 | 56 | 2,709 | 1,450 | -167.96199 | 8.312 | 298.15 | 0.642 | 12.186 | -3.633 |
S.S.Y.y.V.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N1C | 6 | 102 | 52 | 2,821 | 1,370 | -161.04348 | 12.48 | 298.15 | 0.607 | 13.043 | -3.889 |
N.L.Mec.V.C.Mec | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)N(C)C1=O | 6 | 88 | 43 | 5,204 | 2,777 | -137.55037 | 21.515 | 298.15 | 0.966 | 13.712 | -4.088 |
C.A.F.Q.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 91 | 46 | 2,941 | 1,680 | -141.77402 | 23.605 | 298.15 | 0.674 | 11.878 | -3.542 |
Mew.Mec.T.Mec.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 112 | 58 | 4,819 | 1,371 | -173.97103 | 25.917 | 298.15 | 0.304 | 13.31 | -3.969 |
N.Y.C.Q.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 55 | 788 | 476 | -168.41264 | 14.623 | 298.15 | 0.861 | 9.456 | -2.819 |
Y.G.G.C.l.G | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 72 | 38 | 1,001 | 615 | -118.1911 | 16.815 | 298.15 | 0.939 | 11.045 | -3.293 |
C.I.A.A.MeC.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 6 | 78 | 38 | 4,236 | 1,593 | -122.37503 | 10.377 | 298.15 | 0.678 | 13.58 | -4.049 |
MeI.Y.MeS.F.L.Q | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 113 | 56 | 6,039 | 2,902 | -172.06019 | 40.763 | 298.15 | 0.507 | 12.928 | -3.854 |
V.N.Q.Mev.L.F | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 105 | 51 | 3,363 | 318 | -158.70078 | 84.582 | 298.15 | 0.158 | 12.965 | -3.865 |
C.F.MeY.Q.F.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 114 | 59 | 3,998 | 1,952 | -176.6361 | 29.699 | 298.15 | 0.551 | 12.905 | -3.848 |
P.T.T.Y.L.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 48 | 1,658 | 573 | -150.57912 | 52.39 | 298.15 | 0.268 | 11.843 | -3.531 |
Q.V.y.G.S.W | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 52 | 1,258 | 653 | -157.64236 | 32.93 | 298.15 | 0.504 | 9.635 | -2.873 |
MeQ.a.N.N.W.Men | C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 99 | 54 | 999 | 267 | -166.76841 | 21.515 | 298.15 | 0.457 | 11.129 | -3.318 |
I.W.Q.I.F.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 113 | 57 | 2,841 | 968 | -170.65876 | 35.007 | 298.15 | 0.453 | 12.331 | -3.676 |
A.C.Y.G.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 74 | 41 | 493 | 316 | -128.75438 | 31.655 | 298.15 | 0.659 | 7.69 | -2.293 |
Mei.C.Mec.A.C.MeC | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CS)C(=O)N1C | 6 | 82 | 40 | 4,824 | 2,005 | -127.96484 | 16.614 | 298.15 | 0.492 | 12.673 | -3.778 |
Y.c.f.G.T.Y | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 94 | 52 | 900 | 359 | -156.12142 | 10.787 | 298.15 | 0.617 | 10.622 | -3.167 |
MeI.I.Mev.L.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 109 | 47 | 6,487 | 1,834 | -150.70605 | 34.448 | 298.15 | 0.502 | 13.404 | -3.996 |
MeL.F.C.N.MeL.Met | 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@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 6 | 106 | 51 | 10,246 | 3,347 | -159.50811 | 12.153 | 298.15 | 0.661 | 14.934 | -4.452 |
S.A.A.I.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 83 | 40 | 3,111 | 561 | -128.71033 | 24.171 | 298.15 | 0.439 | 13.584 | -4.05 |
G.A.S.Met.S.P | C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 70 | 36 | 893 | 274 | -116.6663 | 43.76 | 298.15 | 0.339 | 9.165 | -2.733 |
F.Men.G.Y.Meq.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 6 | 102 | 55 | 1,312 | 484 | -168.32715 | 9.843 | 298.15 | 0.531 | 10.649 | -3.175 |
N.C.L.C.S.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 73 | 38 | 1,063 | 725 | -122.53561 | 30.804 | 298.15 | 0.653 | 8.89 | -2.65 |
Y.N.L.A.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 6 | 99 | 48 | 3,564 | 1,091 | -149.95037 | 27.692 | 298.15 | 0.577 | 14.087 | -4.2 |
l.F.MeA.I.T.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 96 | 46 | 4,297 | 1,459 | -144.34099 | 23.737 | 298.15 | 0.568 | 14.041 | -4.186 |
L.T.L.c.Mew.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 109 | 52 | 5,845 | 2,668 | -160.76522 | 8.374 | 298.15 | 0.728 | 13.743 | -4.097 |
N.N.V.A.T.C | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 79 | 41 | 810 | 194 | -132.12461 | 44.803 | 298.15 | 0.457 | 10.301 | -3.071 |
Q.L.MeY.N.T.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 99 | 51 | 2,108 | 743 | -160.58949 | 31.768 | 298.15 | 0.545 | 11.709 | -3.491 |
Q.Q.Q.V.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 102 | 49 | 1,891 | 268 | -156.64641 | 89.549 | 298.15 | 0.094 | 12.846 | -3.83 |
MeV.N.Q.A.MeV.Y | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 6 | 100 | 50 | 2,440 | 485 | -156.44256 | 36.979 | 298.15 | 0.184 | 12.3 | -3.667 |
W.I.MeV.L.L.T | 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](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 114 | 53 | 5,653 | 1,642 | -163.84799 | 49.815 | 298.15 | 0.072 | 15.733 | -4.691 |
F.F.W.F.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 6 | 115 | 64 | 3,065 | 1,797 | -182.23193 | 11.842 | 298.15 | 0.858 | 12.621 | -3.763 |
C.F.T.Mel.T.A | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 91 | 45 | 3,082 | 1,538 | -141.25222 | 31.869 | 298.15 | 0.704 | 12.891 | -3.844 |
a.W.A.C.S.N | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 80 | 44 | 777 | 385 | -135.58873 | 18.311 | 298.15 | 0.795 | 10.401 | -3.101 |
N.A.F.C.G.F | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 82 | 45 | 346 | 110 | -135.50505 | 46.384 | 298.15 | 0.702 | 8.814 | -2.628 |
S.P.S.L.L.w | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 98 | 49 | 2,533 | 1,080 | -151.06892 | 50.233 | 298.15 | 0.458 | 11.627 | -3.467 |
P.T.L.C.V.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 88 | 42 | 1,992 | 765 | -132.95284 | 42.43 | 298.15 | 0.437 | 11.507 | -3.431 |
Mev.Mev.W.s.W.A | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=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](C)C(=O)N1C | 6 | 107 | 55 | 5,075 | 1,375 | -164.3083 | 24.96 | 298.15 | 0.654 | 13.668 | -4.075 |
C.MeT.t.MeT.MeW.F | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 106 | 55 | 3,406 | 1,285 | -167.9485 | 26.576 | 298.15 | 0.491 | 12.711 | -3.79 |
Q.Y.F.P.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 105 | 54 | 1,984 | 1,058 | -164.72658 | 31.547 | 298.15 | 0.804 | 11.739 | -3.5 |
G.F.V.A.P.Mef | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 6 | 90 | 46 | 2,218 | 466 | -137.41724 | 16.892 | 298.15 | 0.371 | 13.521 | -4.031 |
MeN.N.W.N.P.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CC(N)=O | 6 | 97 | 53 | 1,593 | 835 | -163.3192 | 15.146 | 298.15 | 0.814 | 10.84 | -3.232 |
Q.y.P.S.G.Men | CN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 6 | 87 | 47 | 274 | 156 | -146.83631 | 36.383 | 298.15 | 0.567 | 7.465 | -2.226 |
S.Y.N.T.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 93 | 48 | 1,076 | 384 | -152.64906 | 43.393 | 298.15 | 0.308 | 9.162 | -2.732 |
N.N.S.C.l.A | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 79 | 41 | 1,297 | 604 | -132.1217 | 41.538 | 298.15 | 0.474 | 9.878 | -2.945 |
F.C.N.MeN.MeN.Meq | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1CCC(N)=O | 6 | 99 | 53 | 1,960 | 858 | -165.43465 | 22.452 | 298.15 | 0.598 | 11.728 | -3.497 |
Mel.F.l.Mel.T.Mec | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CS)C(=O)N1C | 6 | 111 | 51 | 10,628 | 4,771 | -159.35133 | 63.065 | 298.15 | 0.333 | 15.242 | -4.544 |
F.N.W.L.S.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 109 | 59 | 2,133 | 973 | -175.69677 | 15.387 | 298.15 | 0.642 | 12.416 | -3.702 |
C.S.T.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 6 | 85 | 41 | 2,390 | 1,517 | -133.58913 | 39.521 | 298.15 | 0.421 | 11.063 | -3.298 |
Y.L.f.I.Mev.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 117 | 55 | 6,936 | 2,139 | -167.83824 | 37.187 | 298.15 | 0.403 | 14.105 | -4.205 |
Mel.MeA.Mec.Mef.I.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CO)N(C)C1=O | 6 | 105 | 49 | 6,489 | 2,321 | -153.00549 | 49.915 | 298.15 | 0.3 | 14.148 | -4.218 |
T.V.N.I.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 103 | 50 | 3,066 | 1,229 | -157.18262 | 20.685 | 298.15 | 0.434 | 12.609 | -3.759 |
L.L.W.C.S.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 94 | 47 | 2,893 | 1,769 | -144.92528 | 23.758 | 298.15 | 0.432 | 12.368 | -3.688 |
MeQ.MeQ.I.MeS.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C1=O | 6 | 99 | 47 | 1,954 | 325 | -151.03608 | 62.847 | 298.15 | 0.265 | 12.008 | -3.58 |
N.S.N.S.C.F | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 81 | 45 | 270 | 196 | -141.56978 | 32.219 | 298.15 | 0.999 | 6.973 | -2.079 |
L.I.Y.a.G.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 90 | 44 | 2,256 | 1,040 | -136.11023 | 15.727 | 298.15 | 0.485 | 13.559 | -4.043 |
S.A.Q.Q.F.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 89 | 48 | 594 | 237 | -150.26439 | 50.943 | 298.15 | 0.555 | 6.759 | -2.015 |
L.t.y.Meq.MeN.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 108 | 55 | 3,548 | 1,249 | -173.33709 | 47.599 | 298.15 | 0.477 | 12.336 | -3.678 |
L.N.F.I.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 104 | 53 | 3,319 | 1,690 | -162.56358 | 30.523 | 298.15 | 0.515 | 12.732 | -3.796 |
F.Q.W.P.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 104 | 54 | 2,292 | 786 | -161.15986 | 31.789 | 298.15 | 0.583 | 12.154 | -3.624 |
S.Q.MeQ.t.C.t | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 87 | 45 | 1,320 | 661 | -146.59025 | 42.418 | 298.15 | 0.671 | 9.998 | -2.981 |
C.V.C.MeS.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 79 | 39 | 4,505 | 2,416 | -125.61966 | 17.849 | 298.15 | 0.87 | 13.492 | -4.022 |
Y.W.i.s.Y.C | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 6 | 107 | 58 | 2,373 | 1,631 | -173.35797 | 13.5 | 298.15 | 0.936 | 12.355 | -3.683 |
MeV.P.f.L.G.MeV | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O | 6 | 98 | 46 | 2,638 | 422 | -141.52117 | 79.413 | 298.15 | 0.204 | 13.914 | -4.148 |
P.N.C.G.MeI.Mec | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1C | 6 | 82 | 41 | 3,279 | 1,529 | -130.11965 | 19.228 | 298.15 | 0.716 | 12.29 | -3.664 |
f.MeA.C.MeA.MeA.N | C[C@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 84 | 43 | 2,618 | 667 | -133.27786 | 15.952 | 298.15 | 0.341 | 13.14 | -3.918 |
G.N.Y.L.V.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 84 | 43 | 1,897 | 584 | -134.11199 | 27.848 | 298.15 | 0.684 | 12.522 | -3.733 |
A.L.Y.C.C.N | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 86 | 45 | 2,236 | 1,088 | -140.60744 | 33.602 | 298.15 | 0.887 | 10.231 | -3.05 |
C.Y.A.T.q.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 51 | 1,844 | 1,245 | -157.228 | 7.587 | 298.15 | 0.761 | 12.021 | -3.584 |
Q.I.C.A.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 97 | 48 | 3,129 | 657 | -150.02824 | 6.491 | 298.15 | 0.739 | 14.134 | -4.214 |
Mey.Mev.A.MeA.S.Meq | CC(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 97 | 48 | 5,232 | 890 | -150.83624 | 49.073 | 298.15 | 0.319 | 13.024 | -3.883 |
P.N.A.p.Q.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O | 6 | 83 | 44 | 651 | 399 | -138.79332 | 18.571 | 298.15 | 0.969 | 8.776 | -2.617 |
T.F.F.Met.MeL.S | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 6 | 104 | 52 | 3,028 | 972 | -160.12042 | 68.684 | 298.15 | 0.419 | 12.407 | -3.699 |
MeW.Meq.L.C.P.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 112 | 58 | 3,559 | 1,930 | -174.81596 | 26.634 | 298.15 | 0.591 | 12.668 | -3.777 |
Y.T.L.MeY.F.MeY | 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)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 122 | 64 | 6,054 | 2,468 | -190.83466 | 15.102 | 298.15 | 0.789 | 14.283 | -4.258 |
Y.S.p.S.MeG.S | CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C1=O | 6 | 78 | 42 | 797 | 507 | -132.46231 | 30.251 | 298.15 | 0.916 | 8.2 | -2.445 |
C.L.MeN.MeC.a.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 82 | 41 | 4,562 | 1,891 | -131.21478 | 21.149 | 298.15 | 0.527 | 12.703 | -3.787 |
N.I.T.P.Y.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 98 | 49 | 4,308 | 1,252 | -153.00403 | 24.479 | 298.15 | 0.798 | 13.568 | -4.045 |
Q.L.C.MeF.MeF.P | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 6 | 107 | 54 | 2,645 | 1,271 | -162.98541 | 42.983 | 298.15 | 0.544 | 11.817 | -3.523 |
C.N.s.Q.T.Q | C[C@@H](O)[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](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 84 | 45 | 705 | 461 | -145.8564 | 33.48 | 298.15 | 1.063 | 7.919 | -2.361 |
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