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.L.W.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 51 | 2,900 | 747 | -157.68569 | 87.377 | 298.15 | 0.117 | 13.32 | -3.971 |
G.F.MeG.V.V.C | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 80 | 40 | 1,340 | 321 | -123.62013 | 32.104 | 298.15 | 0.396 | 12.723 | -3.793 |
Mev.L.N.Mel.C.S | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 96 | 45 | 4,428 | 1,876 | -144.62208 | 66.449 | 298.15 | 0.253 | 13.716 | -4.089 |
C.Met.MeC.i.V.Y | 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](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 48 | 3,295 | 1,079 | -150.8427 | 31.483 | 298.15 | 0.701 | 12.414 | -3.701 |
C.MeL.W.V.t.A | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 97 | 48 | 5,474 | 2,046 | -148.09738 | 23.67 | 298.15 | 0.827 | 13.047 | -3.89 |
Y.W.F.I.F.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 118 | 63 | 4,365 | 2,103 | -184.09385 | 19.522 | 298.15 | 0.581 | 12.46 | -3.715 |
V.C.T.Q.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 43 | 1,630 | 696 | -139.18931 | 50.381 | 298.15 | 0.324 | 10.942 | -3.262 |
y.MeW.G.P.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 105 | 55 | 3,037 | 1,601 | -165.23264 | 10.59 | 298.15 | 0.754 | 13.662 | -4.073 |
L.F.A.V.Q.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 49 | 3,255 | 472 | -152.37198 | 79.523 | 298.15 | 0.249 | 12.098 | -3.607 |
A.V.W.Meq.G.F | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 97 | 51 | 1,591 | 414 | -152.67022 | 44.69 | 298.15 | 0.446 | 10.941 | -3.262 |
L.V.C.L.Q.Q | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 99 | 47 | 2,562 | 884 | -150.23055 | 56.668 | 298.15 | 0.323 | 13.118 | -3.911 |
P.Q.Mec.W.A.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 6 | 106 | 57 | 1,276 | 286 | -168.9767 | 38.947 | 298.15 | 0.637 | 10.553 | -3.146 |
I.y.q.W.V.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 6 | 108 | 56 | 2,469 | 1,035 | -169.49561 | 29.926 | 298.15 | 0.47 | 12.701 | -3.787 |
s.G.S.F.F.MeS | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H]1CO | 6 | 83 | 45 | 1,124 | 595 | -137.94819 | 22.427 | 298.15 | 0.837 | 9.904 | -2.953 |
G.Q.Y.V.T.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 89 | 46 | 958 | 381 | -145.41834 | 41.599 | 298.15 | 0.23 | 9.939 | -2.963 |
S.Q.Q.Q.G.W | NC(=O)CC[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](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 93 | 51 | 348 | 342 | -158.0048 | 11.607 | 298.15 | 1.031 | 7.733 | -2.306 |
G.I.c.Mec.Mei.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)N1C | 6 | 92 | 42 | 9,112 | 4,071 | -134.13633 | 43.933 | 298.15 | 0.718 | 12.671 | -3.778 |
Mec.p.N.P.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 94 | 45 | 3,855 | 1,378 | -141.69911 | 21.529 | 298.15 | 0.485 | 12.565 | -3.746 |
W.Mey.MeS.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 99 | 52 | 2,914 | 1,518 | -158.37559 | 10.38 | 298.15 | 0.464 | 12.806 | -3.818 |
N.MeW.F.Q.A.MeA | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 6 | 101 | 54 | 2,478 | 609 | -162.32729 | 2.595 | 298.15 | 0.372 | 13.072 | -3.898 |
C.W.V.A.i.Y | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 101 | 52 | 3,600 | 2,125 | -156.66235 | 20.156 | 298.15 | 0.726 | 13.643 | -4.068 |
V.MeT.I.Q.MeY.N | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=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 | 107 | 53 | 4,886 | 1,694 | -166.84238 | 37.329 | 298.15 | 0.362 | 13.273 | -3.957 |
Men.G.S.W.N.p | CN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]1CC(N)=O | 6 | 87 | 48 | 347 | 179 | -147.3308 | 42.631 | 298.15 | 0.547 | 5.709 | -1.702 |
G.MeN.A.MeF.G.P | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 6 | 78 | 41 | 1,801 | 485 | -125.84894 | 22.617 | 298.15 | 0.412 | 11.848 | -3.532 |
V.Mey.V.Mey.C.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 105 | 54 | 3,327 | 1,175 | -165.82625 | 49.308 | 298.15 | 0.426 | 12.029 | -3.587 |
T.F.T.w.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 104 | 53 | 1,823 | 469 | -160.64099 | 62.608 | 298.15 | 0.312 | 11.359 | -3.387 |
C.F.W.Q.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 53 | 433 | 320 | -159.2493 | 14.228 | 298.15 | 0.598 | 7.255 | -2.163 |
A.G.L.MeG.q.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC1=O | 6 | 82 | 39 | 2,449 | 460 | -124.64891 | 47.268 | 298.15 | 0.407 | 12.402 | -3.698 |
N.f.c.MeY.Y.s | CN1C(=O)[C@@H](CS)NC(=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]1Cc1ccc(O)cc1 | 6 | 101 | 56 | 2,191 | 1,266 | -168.94833 | 10.904 | 298.15 | 0.826 | 11.744 | -3.501 |
W.N.N.Q.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 89 | 49 | 684 | 234 | -150.77382 | 24.027 | 298.15 | 0.49 | 8.838 | -2.635 |
C.C.F.C.Men.Y | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CC(N)=O | 6 | 91 | 50 | 1,483 | 1,028 | -152.4042 | 9.486 | 298.15 | 0.775 | 10.837 | -3.231 |
C.P.Y.S.F.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 94 | 51 | 847 | 625 | -155.30552 | 24.926 | 298.15 | 0.829 | 8.288 | -2.471 |
i.N.Q.V.N.Men | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 97 | 49 | 1,758 | 571 | -156.8084 | 55.652 | 298.15 | 0.18 | 11.824 | -3.525 |
P.Y.F.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 58 | 2,581 | 1,553 | -171.35962 | 13.612 | 298.15 | 0.848 | 12.184 | -3.633 |
G.S.n.V.N.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 76 | 40 | 702 | 218 | -128.9554 | 53.933 | 298.15 | 0.468 | 8.646 | -2.578 |
T.Met.Q.Y.MeN.s | C[C@H](O)[C@@H]1C(=O)N[C@@H](CCC(N)=O)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@@H]([C@@H](C)O)C(=O)N1C | 6 | 97 | 51 | 1,129 | 241 | -162.31245 | 63.465 | 298.15 | 0.335 | 9.974 | -2.974 |
MeW.MeS.Y.C.Mel.Q | CC(C)C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 112 | 58 | 5,611 | 3,189 | -176.71469 | 28.169 | 298.15 | 0.736 | 12.942 | -3.859 |
N.N.C.L.W.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 51 | 1,489 | 515 | -157.9226 | 27.661 | 298.15 | 0.675 | 11.282 | -3.364 |
F.Mey.F.G.I.P | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 104 | 54 | 2,569 | 970 | -159.5494 | 23.515 | 298.15 | 0.506 | 12.669 | -3.777 |
C.V.C.P.W.W | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 100 | 54 | 1,542 | 900 | -159.39938 | 17.288 | 298.15 | 0.891 | 10.836 | -3.231 |
G.Y.G.A.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC1=O | 6 | 68 | 36 | 422 | 167 | -111.77907 | 63.434 | 298.15 | 0.245 | 9.192 | -2.741 |
P.I.Meq.s.W.t | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 6 | 102 | 52 | 2,539 | 1,011 | -160.73665 | 37.676 | 298.15 | 0.549 | 11.201 | -3.34 |
N.T.P.L.I.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 6 | 97 | 46 | 4,662 | 1,545 | -147.60082 | 10.773 | 298.15 | 0.619 | 14.251 | -4.249 |
Y.V.f.P.Q.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 54 | 2,109 | 491 | -163.83583 | 22.617 | 298.15 | 0.397 | 13.307 | -3.968 |
y.S.T.N.I.G | 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](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 86 | 45 | 909 | 128 | -142.24299 | 26.979 | 298.15 | 0.453 | 10.81 | -3.223 |
S.MeN.F.C.Mef.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC1=O | 6 | 98 | 51 | 2,366 | 955 | -155.39881 | 56.956 | 298.15 | 0.415 | 10.854 | -3.236 |
I.V.N.MeQ.N.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 103 | 51 | 2,633 | 559 | -163.13481 | 77.981 | 298.15 | 0.184 | 12.557 | -3.744 |
T.Y.S.G.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 84 | 46 | 332 | 194 | -145.57435 | 36.707 | 298.15 | 0.632 | 7.667 | -2.286 |
S.F.W.F.N.a | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 99 | 55 | 784 | 254 | -162.12354 | 33.118 | 298.15 | 0.694 | 9.454 | -2.819 |
C.V.W.L.Y.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 102 | 53 | 4,166 | 2,466 | -159.90813 | 14.129 | 298.15 | 0.728 | 12.711 | -3.79 |
T.V.L.V.C.MeV | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 6 | 95 | 43 | 3,816 | 1,301 | -138.13333 | 73.011 | 298.15 | 0.262 | 12.877 | -3.839 |
l.A.f.W.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 106 | 53 | 2,547 | 829 | -157.83557 | 48.808 | 298.15 | 0.356 | 13.405 | -3.997 |
P.MeW.N.S.Mei.N | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 102 | 53 | 2,295 | 607 | -163.1622 | 24.801 | 298.15 | 0.546 | 12.243 | -3.65 |
I.P.V.c.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 87 | 43 | 2,736 | 1,154 | -132.10643 | 10.897 | 298.15 | 0.611 | 13.135 | -3.916 |
MeG.V.L.t.W.Q | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)NC1=O | 6 | 100 | 50 | 3,544 | 1,125 | -154.51446 | 31.977 | 298.15 | 0.558 | 13.349 | -3.98 |
C.W.T.Y.A.N | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)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(N)=O)NC1=O | 6 | 94 | 52 | 1,850 | 1,062 | -157.72327 | 8.282 | 298.15 | 0.903 | 12.334 | -3.677 |
T.A.F.S.C.MeY | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 48 | 1,028 | 395 | -147.547 | 43.414 | 298.15 | 0.307 | 9.568 | -2.853 |
I.N.G.N.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 94 | 48 | 1,780 | 795 | -150.10737 | 36.785 | 298.15 | 0.411 | 11.831 | -3.528 |
C.p.MeV.I.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 101 | 50 | 4,233 | 2,080 | -151.50897 | 7.062 | 298.15 | 0.617 | 13.37 | -3.986 |
P.F.A.F.Y.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 96 | 52 | 1,200 | 574 | -154.11514 | 49.217 | 298.15 | 0.514 | 9.356 | -2.79 |
N.V.L.P.A.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 97 | 49 | 3,047 | 1,562 | -149.43431 | 65.773 | 298.15 | 0.386 | 11.91 | -3.551 |
S.N.N.I.F.V | CC[C@H](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](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 48 | 1,455 | 234 | -150.09552 | 31.442 | 298.15 | 0.295 | 12.668 | -3.777 |
S.F.P.A.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 6 | 84 | 42 | 1,323 | 540 | -129.76066 | 49.526 | 298.15 | 0.441 | 11.572 | -3.45 |
S.MeS.C.C.Y.Q | CN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1CO | 6 | 85 | 46 | 1,851 | 1,253 | -145.56219 | 4.953 | 298.15 | 0.896 | 11.156 | -3.326 |
N.C.V.A.Y.MeW | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 99 | 53 | 3,827 | 1,323 | -159.99188 | 24.97 | 298.15 | 0.72 | 12.391 | -3.694 |
Mew.F.N.a.F.a | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 101 | 55 | 1,087 | 168 | -161.22878 | 46.268 | 298.15 | 0.141 | 10.194 | -3.039 |
V.N.MeQ.N.W.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 109 | 59 | 1,898 | 411 | -179.2384 | 30.715 | 298.15 | 0.47 | 11.193 | -3.337 |
A.Y.Q.MeG.L.N | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 91 | 47 | 1,526 | 438 | -146.94444 | 11.797 | 298.15 | 0.464 | 12.481 | -3.721 |
Meq.T.P.I.n.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 95 | 47 | 2,149 | 824 | -150.93811 | 25.645 | 298.15 | 0.324 | 12.013 | -3.582 |
F.F.A.C.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 6 | 103 | 57 | 2,658 | 1,744 | -166.93798 | 21.866 | 298.15 | 0.901 | 12.053 | -3.594 |
T.T.Y.N.p.A | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 46 | 767 | 252 | -144.40969 | 29.097 | 298.15 | 0.466 | 11.128 | -3.318 |
A.L.C.n.MeF.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 87 | 44 | 4,093 | 642 | -136.45432 | 21.127 | 298.15 | 0.744 | 13.608 | -4.057 |
S.C.Y.Q.F.C | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 91 | 50 | 782 | 473 | -153.22497 | 8.473 | 298.15 | 0.742 | 10.147 | -3.025 |
p.T.Met.Mei.F.Met | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 6 | 104 | 50 | 5,403 | 1,362 | -156.88471 | 0.293 | 298.15 | 0.372 | 14.204 | -4.235 |
T.T.I.Mev.C.C | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](C(C)C)N(C)C1=O | 6 | 88 | 42 | 4,248 | 1,932 | -135.93691 | 25.239 | 298.15 | 0.865 | 13.32 | -3.971 |
F.S.Mev.S.C.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 91 | 45 | 3,292 | 1,280 | -141.24422 | 35.434 | 298.15 | 0.349 | 11.389 | -3.396 |
Y.W.MeA.G.P.S | C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 90 | 49 | 1,597 | 800 | -146.96605 | 14.564 | 298.15 | 0.621 | 10.843 | -3.233 |
MeN.G.t.a.t.Q | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C)NC1=O | 6 | 79 | 41 | 1,103 | 194 | -132.94795 | 41.709 | 298.15 | 0.495 | 10.765 | -3.21 |
G.A.Q.A.P.p | C[C@@H]1NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 72 | 37 | 845 | 376 | -116.29552 | 31.427 | 298.15 | 0.586 | 8.629 | -2.573 |
F.L.G.F.A.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 6 | 96 | 50 | 2,660 | 587 | -146.98406 | 37.22 | 298.15 | 0.624 | 13.421 | -4.002 |
P.A.N.N.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 82 | 43 | 1,053 | 418 | -136.62739 | 46.764 | 298.15 | 0.473 | 9.643 | -2.875 |
P.Y.Men.a.T.Men | C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 49 | 1,199 | 146 | -153.17499 | 47.385 | 298.15 | 0.442 | 11.225 | -3.347 |
S.Y.C.MeC.A.w | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 91 | 50 | 2,284 | 1,508 | -151.3006 | 16.085 | 298.15 | 0.869 | 10.908 | -3.252 |
a.T.A.Mel.Q.C | 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(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1C | 6 | 84 | 41 | 3,503 | 1,350 | -131.96317 | 38.673 | 298.15 | 0.528 | 12.232 | -3.647 |
C.t.P.Mes.a.Y | C[C@H](O)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O | 6 | 84 | 44 | 1,387 | 702 | -137.98689 | 17.721 | 298.15 | 0.459 | 11.366 | -3.389 |
F.A.V.N.N.C | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 85 | 45 | 884 | 278 | -139.77934 | 23.615 | 298.15 | 0.335 | 10.607 | -3.162 |
S.MeG.S.MeA.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CO)NC1=O | 6 | 85 | 43 | 2,611 | 992 | -135.74284 | 26.655 | 298.15 | 0.602 | 12.704 | -3.788 |
a.V.G.Y.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 87 | 43 | 2,064 | 727 | -132.94088 | 50.198 | 298.15 | 0.33 | 11.578 | -3.452 |
A.T.S.P.S.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 74 | 39 | 251 | 76 | -126.33623 | 69.781 | 298.15 | 0.419 | 6.485 | -1.933 |
G.P.S.Y.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 6 | 81 | 44 | 938 | 661 | -138.06387 | 12.467 | 298.15 | 0.523 | 9.45 | -2.817 |
S.Men.A.G.I.L | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 83 | 40 | 1,546 | 373 | -128.71022 | 48.613 | 298.15 | 0.209 | 12.05 | -3.593 |
S.Q.Mes.MeT.MeF.C | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CO)C(=O)N1C | 6 | 93 | 48 | 632 | 93 | -151.80821 | 66.183 | 298.15 | 0.239 | 10.22 | -3.047 |
Mef.Meq.L.C.V.G | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 96 | 47 | 3,177 | 676 | -145.94725 | 40.482 | 298.15 | 0.415 | 12.348 | -3.682 |
Q.L.T.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 90 | 43 | 2,071 | 678 | -139.11585 | 63.422 | 298.15 | 0.194 | 12.65 | -3.771 |
N.MeW.MeW.Q.MeA.MeW | C[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 125 | 68 | 2,661 | 295 | -199.03535 | 17.103 | 298.15 | 0.528 | 13.769 | -4.105 |
V.MeL.C.i.C.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 6 | 86 | 40 | 3,373 | 1,523 | -127.80679 | 22.585 | 298.15 | 0.7 | 13.099 | -3.906 |
S.MeQ.Meq.C.MeQ.MeQ | CN1C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H]1CCC(N)=O | 6 | 102 | 52 | 2,553 | 1,007 | -167.27468 | 51.824 | 298.15 | 0.233 | 10.819 | -3.226 |
T.A.W.G.L.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 81 | 42 | 1,049 | 528 | -129.01334 | 60.549 | 298.15 | 0.322 | 10.484 | -3.126 |
Q.F.I.p.G.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H]2CCCN2C1=O | 6 | 91 | 46 | 2,083 | 738 | -142.59503 | 38.609 | 298.15 | 0.443 | 11.297 | -3.368 |
C.A.Q.G.Q.A | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 6 | 72 | 38 | 452 | 151 | -121.72562 | 27.959 | 298.15 | 0.376 | 8.156 | -2.432 |
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