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.N.q.f.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 6 | 95 | 49 | 2,146 | 922 | -152.2551 | 14.442 | 298.15 | 0.614 | 11.411 | -3.402 |
V.MeV.A.A.L.V | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 90 | 40 | 3,565 | 476 | -127.65664 | 34.533 | 298.15 | 0.38 | 13.508 | -4.027 |
I.A.q.G.V.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 92 | 45 | 3,970 | 1,141 | -139.53404 | 44.1 | 298.15 | 0.499 | 12.893 | -3.844 |
L.I.T.T.T.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 87 | 41 | 5,403 | 2,278 | -133.51451 | 35.237 | 298.15 | 0.384 | 12.913 | -3.85 |
C.N.Q.Y.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 92 | 48 | 1,799 | 981 | -150.19239 | 9.491 | 298.15 | 0.717 | 11.655 | -3.475 |
w.w.w.q.w.N | NC(=O)CC[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 127 | 73 | 3,187 | 3,166 | -209.00161 | 2.297 | 298.15 | 1.439 | 12.32 | -3.673 |
I.P.c.A.Y.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 95 | 48 | 3,150 | 1,821 | -149.0177 | 45.796 | 298.15 | 0.597 | 11.236 | -3.35 |
Mef.S.MeC.N.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 6 | 104 | 53 | 5,722 | 1,512 | -161.73262 | 8.409 | 298.15 | 0.495 | 15.03 | -4.481 |
L.C.MeC.P.N.MeC | CC(C)C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 6 | 86 | 43 | 2,641 | 1,166 | -136.54165 | 10.563 | 298.15 | 0.586 | 12.655 | -3.773 |
C.Q.N.W.W.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 101 | 57 | 1,099 | 1,084 | -171.04927 | 4.6 | 298.15 | 1.159 | 10.004 | -2.983 |
N.F.W.C.C.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 87 | 49 | 1,409 | 1,226 | -146.49058 | 12.332 | 298.15 | 1.508 | 10.587 | -3.156 |
a.Y.W.G.V.Q | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 95 | 51 | 1,695 | 691 | -153.58013 | 22.872 | 298.15 | 0.531 | 11.527 | -3.437 |
Met.MeS.A.I.MeV.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 93 | 44 | 3,425 | 572 | -142.26937 | 75.68 | 298.15 | 0.269 | 12.598 | -3.756 |
n.F.N.A.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 84 | 44 | 1,457 | 346 | -136.53074 | 41.905 | 298.15 | 0.702 | 11.55 | -3.444 |
c.A.S.I.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 84 | 41 | 2,789 | 1,380 | -131.95521 | 28.349 | 298.15 | 0.557 | 12.774 | -3.808 |
MeG.C.Q.N.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CN(C)C1=O | 6 | 85 | 44 | 604 | 158 | -140.8894 | 39.592 | 298.15 | 0.379 | 9.501 | -2.833 |
T.P.l.l.Met.Q | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 6 | 100 | 47 | 3,967 | 1,097 | -150.77483 | 20.059 | 298.15 | 0.506 | 13.423 | -4.002 |
C.I.S.G.G.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 69 | 35 | 1,888 | 1,152 | -111.77794 | 9.34 | 298.15 | 0.722 | 11.26 | -3.357 |
N.w.C.N.G.C | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 81 | 46 | 798 | 791 | -141.26921 | 9.415 | 298.15 | 1.145 | 8.534 | -2.544 |
W.MeS.C.I.l.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)NC1=O | 6 | 104 | 51 | 4,265 | 1,609 | -158.4909 | 28.832 | 298.15 | 0.527 | 13.411 | -3.998 |
F.Men.I.A.Meq.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 6 | 100 | 50 | 3,958 | 975 | -156.42969 | 38.331 | 298.15 | 0.458 | 13.13 | -3.915 |
T.Mei.n.l.Q.Y | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 107 | 53 | 4,838 | 1,817 | -166.84471 | 25.559 | 298.15 | 0.558 | 13.748 | -4.099 |
F.Mec.F.Y.f.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 6 | 117 | 61 | 3,634 | 762 | -178.69138 | 42.429 | 298.15 | 0.674 | 12.48 | -3.721 |
N.V.W.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 90 | 46 | 2,144 | 414 | -140.94715 | 32.051 | 298.15 | 0.637 | 12.991 | -3.873 |
N.A.S.Y.Y.S | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 49 | 1,035 | 745 | -151.70389 | 20.634 | 298.15 | 0.628 | 9.346 | -2.786 |
N.A.V.MeN.y.MeN | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 95 | 50 | 3,192 | 1,076 | -156.60818 | 39.757 | 298.15 | 0.448 | 13.001 | -3.876 |
W.C.N.F.L.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 107 | 55 | 3,207 | 1,048 | -165.41622 | 45.955 | 298.15 | 0.498 | 12.671 | -3.778 |
G.y.W.P.W.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)N1 | 6 | 101 | 57 | 1,638 | 1,421 | -165.6113 | 6.731 | 298.15 | 1.187 | 10.714 | -3.194 |
C.P.I.N.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 6 | 88 | 43 | 1,865 | 687 | -137.2798 | 34.316 | 298.15 | 0.577 | 11.481 | -3.423 |
P.A.N.I.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 100 | 50 | 4,194 | 1,383 | -152.60043 | 5.339 | 298.15 | 0.584 | 14.462 | -4.312 |
V.T.V.Y.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 107 | 53 | 6,116 | 2,666 | -163.3189 | 12.493 | 298.15 | 0.689 | 14.523 | -4.33 |
P.C.I.MeC.L.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C1=O | 6 | 96 | 44 | 9,366 | 4,950 | -139.46277 | 14.078 | 298.15 | 0.625 | 14.858 | -4.43 |
T.Mel.i.T.T.S | 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](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 94 | 44 | 2,095 | 498 | -143.91438 | 54.413 | 298.15 | 0.241 | 13.015 | -3.88 |
MeI.G.MeI.Q.P.C | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N1C | 6 | 93 | 44 | 3,488 | 494 | -139.54611 | 41.039 | 298.15 | 0.568 | 12.35 | -3.682 |
L.W.Mel.y.a.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)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](Cc2c[nH]c3ccccc23)NC1=O | 6 | 113 | 57 | 4,987 | 1,087 | -172.58213 | 41.106 | 298.15 | 0.378 | 15.153 | -4.518 |
MeY.T.W.y.V.N | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 6 | 113 | 61 | 1,667 | 698 | -182.94736 | 47.302 | 298.15 | 0.398 | 11.733 | -3.498 |
I.Y.MeS.I.W.MeF | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 120 | 61 | 4,381 | 1,714 | -181.86557 | 18.758 | 298.15 | 0.476 | 13.894 | -4.142 |
w.A.A.C.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 94 | 49 | 2,891 | 1,305 | -146.25299 | 18.299 | 298.15 | 0.521 | 12.924 | -3.853 |
MeA.C.l.MeL.L.s | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CO)NC1=O | 6 | 95 | 43 | 4,452 | 1,681 | -138.12999 | 37.597 | 298.15 | 0.435 | 14.215 | -4.238 |
W.Mef.w.W.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 135 | 74 | 4,269 | 2,361 | -210.40186 | 23.862 | 298.15 | 0.531 | 12.974 | -3.868 |
Y.A.p.y.W.Q | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O | 6 | 107 | 59 | 2,069 | 1,190 | -174.70782 | 10.782 | 298.15 | 0.79 | 12.008 | -3.58 |
Men.N.MeN.T.W.Men | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 103 | 56 | 1,554 | 644 | -174.00111 | 60.862 | 298.15 | 0.382 | 10.994 | -3.278 |
L.N.F.L.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 105 | 51 | 3,981 | 325 | -158.70626 | 53.899 | 298.15 | 0.349 | 15.437 | -4.603 |
T.S.C.L.L.C | CC(C)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](CS)NC(=O)[C@H](CC(C)C)NC1=O | 6 | 85 | 41 | 4,368 | 2,968 | -132.76889 | 53.761 | 298.15 | 0.429 | 12.243 | -3.65 |
MeG.MeN.T.Y.A.MeG | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)CN(C)C(=O)CN(C)C1=O | 6 | 82 | 43 | 1,880 | 203 | -135.00956 | 34.384 | 298.15 | 0.547 | 13.541 | -4.037 |
Y.W.Men.c.Q.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 106 | 57 | 1,967 | 1,064 | -172.82921 | 18.102 | 298.15 | 0.586 | 11.583 | -3.454 |
V.MeV.N.V.C.MeL | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 6 | 98 | 45 | 5,119 | 1,423 | -143.72495 | 45.086 | 298.15 | 0.385 | 13.814 | -4.119 |
G.G.W.V.P.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 6 | 87 | 44 | 1,549 | 492 | -133.43501 | 57.801 | 298.15 | 0.421 | 10.695 | -3.189 |
G.C.C.i.G.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 6 | 74 | 36 | 3,286 | 1,521 | -115.13902 | 4.371 | 298.15 | 0.755 | 13.297 | -3.964 |
A.i.I.MeQ.S.W | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 103 | 51 | 4,184 | 1,198 | -157.67555 | 16.205 | 298.15 | 0.51 | 13.408 | -3.998 |
C.P.Mev.F.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 6 | 107 | 54 | 2,538 | 753 | -161.08019 | 71.441 | 298.15 | 0.28 | 12.648 | -3.771 |
Y.F.N.Mes.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 98 | 51 | 2,384 | 780 | -156.23466 | 25.38 | 298.15 | 0.465 | 12.719 | -3.792 |
Mei.F.Mey.N.T.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 6 | 113 | 56 | 8,259 | 2,549 | -172.06649 | 15.517 | 298.15 | 0.769 | 15.383 | -4.586 |
MeC.l.S.G.MeS.MeS | CC(C)C[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 79 | 39 | 2,965 | 1,117 | -127.24315 | 26.858 | 298.15 | 0.528 | 12.654 | -3.773 |
P.N.Y.A.F.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 90 | 49 | 1,925 | 1,231 | -148.06942 | 7.223 | 298.15 | 0.736 | 12.053 | -3.594 |
F.Q.A.G.Y.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 86 | 47 | 1,340 | 796 | -142.74562 | 8.656 | 298.15 | 0.66 | 11.438 | -3.41 |
c.n.W.c.q.Mel | CC(C)C[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 6 | 99 | 52 | 2,538 | 1,292 | -160.27133 | 25.307 | 298.15 | 0.793 | 10.889 | -3.246 |
T.C.MeG.Meq.Q.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CN(C)C(=O)[C@H](CS)NC1=O | 6 | 96 | 51 | 1,571 | 449 | -157.92205 | 57.579 | 298.15 | 0.654 | 9.835 | -2.932 |
L.Y.t.N.G.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 96 | 51 | 2,502 | 1,370 | -157.14595 | 15.607 | 298.15 | 0.656 | 13.005 | -3.878 |
L.P.A.V.W.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 94 | 47 | 2,752 | 1,242 | -143.02348 | 33.09 | 298.15 | 0.542 | 12.267 | -3.658 |
Y.MeV.MeT.W.MeA.Y | CC(C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 115 | 60 | 2,885 | 872 | -179.61379 | 47.655 | 298.15 | 0.434 | 12.836 | -3.827 |
I.C.MeG.V.C.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 6 | 87 | 43 | 4,648 | 1,754 | -133.19722 | 18.872 | 298.15 | 0.611 | 13.04 | -3.888 |
I.MeN.MeI.T.T.L | 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@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 6 | 105 | 48 | 7,487 | 2,099 | -154.94638 | 39.73 | 298.15 | 0.385 | 13.762 | -4.103 |
n.N.n.q.i.G | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O | 6 | 85 | 45 | 754 | 297 | -144.14102 | 26.495 | 298.15 | 0.708 | 9.377 | -2.796 |
n.W.T.c.F.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 6 | 97 | 54 | 1,459 | 754 | -163.31417 | 10.948 | 298.15 | 0.989 | 11.268 | -3.36 |
W.N.Y.MeG.Q.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 108 | 57 | 2,743 | 1,142 | -172.73691 | 33.038 | 298.15 | 0.517 | 12.341 | -3.679 |
V.N.V.C.V.t | CC(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](C(C)C)NC(=O)[C@H](CS)NC1=O | 6 | 87 | 42 | 1,978 | 608 | -135.13055 | 28.077 | 298.15 | 0.498 | 12.135 | -3.618 |
Q.Y.T.T.L.W | 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](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 109 | 57 | 2,044 | 886 | -174.38423 | 39.179 | 298.15 | 0.449 | 11.802 | -3.519 |
A.Y.V.S.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 96 | 46 | 3,755 | 1,541 | -144.34678 | 59.461 | 298.15 | 0.239 | 14.184 | -4.229 |
G.MeF.V.Q.Q.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 48 | 1,993 | 594 | -150.09996 | 36.142 | 298.15 | 0.304 | 10.958 | -3.267 |
A.MeT.MeY.C.MeT.MeY | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 6 | 103 | 53 | 2,283 | 778 | -164.28884 | 34.094 | 298.15 | 0.198 | 11.689 | -3.485 |
A.I.MeI.G.Q.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 6 | 82 | 39 | 1,730 | 158 | -124.64106 | 22.402 | 298.15 | 0.364 | 13.507 | -4.027 |
Y.I.Y.A.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 111 | 59 | 3,058 | 1,597 | -173.19198 | 21.224 | 298.15 | 0.631 | 13.396 | -3.994 |
T.MeA.V.I.p.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C1=O | 6 | 87 | 41 | 981 | 131 | -131.61256 | 49.721 | 298.15 | 0.229 | 11.822 | -3.525 |
N.Q.F.Men.MeC.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H]1CC(N)=O | 6 | 99 | 53 | 1,318 | 405 | -165.43898 | 13.621 | 298.15 | 0.483 | 11.32 | -3.375 |
Mey.F.S.MeA.A.F | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 98 | 52 | 2,823 | 891 | -155.12313 | 48.73 | 298.15 | 0.531 | 11.927 | -3.556 |
G.C.W.F.MeA.S | C[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 86 | 47 | 1,855 | 982 | -140.80833 | 11.255 | 298.15 | 0.949 | 11.883 | -3.543 |
Q.MeN.MeN.MeN.S.l | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 50 | 2,669 | 646 | -160.86439 | 29.456 | 298.15 | 0.53 | 12.746 | -3.8 |
A.A.W.G.Y.W | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 96 | 54 | 918 | 328 | -157.04706 | 35.292 | 298.15 | 0.498 | 9.476 | -2.825 |
Y.T.V.I.A.A | CC[C@H](C)[C@@H]1NC(=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](C)NC(=O)[C@H](C)NC1=O | 6 | 90 | 44 | 4,036 | 1,127 | -138.01801 | 21.961 | 298.15 | 0.607 | 13.907 | -4.146 |
F.A.F.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 52 | 3,716 | 1,559 | -153.39565 | 11.967 | 298.15 | 0.509 | 13.146 | -3.92 |
V.Mew.Mew.I.G.C | CC[C@H](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](C(C)C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 107 | 55 | 3,110 | 739 | -163.48798 | 0.694 | 298.15 | 0.488 | 12.887 | -3.842 |
N.I.a.Mei.c.S | CC[C@@H](C)[C@@H]1C(=O)N[C@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)N1C | 6 | 87 | 42 | 4,359 | 1,094 | -135.11841 | 40.813 | 298.15 | 0.482 | 13.29 | -3.962 |
V.W.G.L.A.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 6 | 97 | 50 | 2,505 | 1,273 | -150.24995 | 46.764 | 298.15 | 0.353 | 12.432 | -3.707 |
L.W.V.V.V.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 112 | 55 | 5,442 | 2,289 | -166.08472 | 24.592 | 298.15 | 0.493 | 13.033 | -3.886 |
G.L.i.S.G.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 70 | 34 | 1,314 | 708 | -109.54102 | 26.969 | 298.15 | 0.446 | 11.47 | -3.42 |
I.V.S.L.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 6 | 95 | 45 | 4,553 | 1,655 | -140.27068 | 37.845 | 298.15 | 0.608 | 14.075 | -4.197 |
S.A.G.I.MeC.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C1=O | 6 | 82 | 42 | 2,601 | 1,079 | -131.75751 | 10.701 | 298.15 | 0.592 | 12.888 | -3.842 |
V.I.V.V.S.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 99 | 47 | 5,059 | 1,548 | -147.51427 | 17.663 | 298.15 | 0.354 | 14.173 | -4.226 |
MeG.MeV.Y.T.MeG.C | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N1C | 6 | 85 | 43 | 3,463 | 989 | -134.92584 | 34.038 | 298.15 | 0.371 | 12.944 | -3.859 |
MeY.Y.Met.P.L.Mes | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)N(C)C1=O | 6 | 109 | 55 | 3,400 | 1,598 | -169.53289 | 53.232 | 298.15 | 0.548 | 11.782 | -3.513 |
N.y.F.C.Mew.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 112 | 60 | 2,301 | 773 | -178.05124 | 26.755 | 298.15 | 0.461 | 10.981 | -3.274 |
F.Y.MeC.MeC.a.a | C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 89 | 47 | 1,379 | 572 | -142.66178 | 30.575 | 298.15 | 0.377 | 11.274 | -3.361 |
G.G.MeC.s.G.s | CN1C(=O)CNC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H]1CS | 6 | 57 | 31 | 1,008 | 730 | -101.01206 | 17.803 | 298.15 | 0.926 | 8.714 | -2.598 |
MeG.MeG.S.C.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CN(C)C(=O)CN(C)C(=O)[C@H](CO)NC1=O | 6 | 67 | 35 | 1,094 | 441 | -114.5849 | 36.221 | 298.15 | 0.491 | 9.614 | -2.866 |
G.P.V.P.C.Y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 83 | 43 | 1,307 | 600 | -132.00944 | 12.873 | 298.15 | 0.542 | 11.128 | -3.318 |
S.G.C.W.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 80 | 43 | 1,515 | 1,047 | -133.15197 | 15.203 | 298.15 | 0.739 | 10.346 | -3.085 |
MeY.MeY.L.G.Y.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 6 | 109 | 57 | 4,550 | 2,086 | -172.77652 | 6.002 | 298.15 | 0.534 | 14.25 | -4.249 |
V.I.N.F.MeF.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 103 | 52 | 1,974 | 629 | -158.4877 | 64.109 | 298.15 | 0.29 | 11.957 | -3.565 |
C.MeT.V.w.N.F | CC(C)[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](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 102 | 54 | 1,251 | 403 | -163.15084 | 53.507 | 298.15 | 0.535 | 10.361 | -3.089 |
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