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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
V.F.N.N.P | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 41 | 1,176 | 418 | -125.85248 | 19.098 | 298.15 | 0.581 | 10.743 | -3.203 |
Q.T.P.F.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 932 | 439 | -123.503 | 54.869 | 298.15 | 0.748 | 7.257 | -2.164 |
Y.MeI.W.MeI.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 111 | 53 | 9,292 | 2,353 | -159.56799 | 38.165 | 298.15 | 0.299 | 15.006 | -4.474 |
Q.n.S.Q.I | CC[C@H](C)[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](CCC(N)=O)NC1=O | 5 | 78 | 40 | 789 | 352 | -128.87056 | 45.709 | 298.15 | 0.612 | 7.971 | -2.377 |
N.MeF.Q.MeV.Men | CC(C)[C@H]1C(=O)N(C)[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 90 | 46 | 3,668 | 1,141 | -142.85388 | 52.266 | 298.15 | 0.536 | 11.878 | -3.541 |
T.Q.Q.P.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 83 | 44 | 735 | 386 | -137.16885 | 18.758 | 298.15 | 0.632 | 8.641 | -2.576 |
N.S.F.W.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 5 | 93 | 53 | 558 | 487 | -153.85677 | 14.917 | 298.15 | 0.976 | 8.426 | -2.512 |
I.C.C.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 35 | 4,164 | 2,314 | -112.70218 | 12.077 | 298.15 | 0.744 | 13.819 | -4.12 |
Mef.S.V.I.I | 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]([C@@H](C)CC)NC1=O | 5 | 88 | 41 | 5,053 | 1,237 | -127.43221 | 59.734 | 298.15 | 0.537 | 13.391 | -3.992 |
V.Men.A.I.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 40 | 3,632 | 1,266 | -123.52995 | 41.279 | 298.15 | 0.504 | 12.888 | -3.842 |
T.MeA.Met.L.A | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 5 | 73 | 34 | 3,187 | 586 | -110.28253 | 29.748 | 298.15 | 0.516 | 13.892 | -4.142 |
F.S.s.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 43 | 3,153 | 2,188 | -131.46028 | 16.159 | 298.15 | 0.954 | 12.51 | -3.73 |
MeS.T.P.l.Mev | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 80 | 37 | 3,318 | 780 | -118.76307 | 26.312 | 298.15 | 0.48 | 13.167 | -3.926 |
T.L.C.y.Mef | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 5 | 88 | 45 | 4,746 | 2,340 | -136.98189 | 10.597 | 298.15 | 0.853 | 14.427 | -4.302 |
C.I.N.L.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 35 | 2,139 | 811 | -111.8877 | 38.291 | 298.15 | 0.464 | 13.021 | -3.882 |
L.A.Mef.Q.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 5 | 83 | 42 | 1,151 | 215 | -130.03315 | 41.861 | 298.15 | 0.392 | 11.632 | -3.468 |
N.MeY.MeW.Y.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 108 | 57 | 3,462 | 859 | -169.20328 | 44.781 | 298.15 | 0.603 | 11.805 | -3.52 |
T.Y.V.V.Men | CC(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)[C@H](C(C)C)NC1=O | 5 | 84 | 42 | 4,143 | 1,271 | -131.67657 | 3.236 | 298.15 | 0.341 | 14.184 | -4.229 |
L.S.T.S.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 72 | 36 | 1,153 | 646 | -117.66976 | 37.71 | 298.15 | 0.483 | 9.69 | -2.889 |
C.L.A.MeA.T | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC1=O | 5 | 67 | 32 | 2,711 | 623 | -103.12843 | 23.616 | 298.15 | 0.319 | 12.982 | -3.87 |
P.Q.A.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 61 | 31 | 687 | 178 | -98.13456 | 40.515 | 298.15 | 0.479 | 9.63 | -2.871 |
Y.S.Q.Q.l | CC(C)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](Cc2ccc(O)cc2)NC1=O | 5 | 85 | 44 | 1,062 | 625 | -138.17544 | 28.646 | 298.15 | 0.532 | 9.772 | -2.914 |
Q.S.S.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 69 | 35 | 795 | 407 | -114.50023 | 17.377 | 298.15 | 0.484 | 9.231 | -2.752 |
N.V.P.P.F | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 40 | 998 | 402 | -121.51818 | 46.2 | 298.15 | 0.743 | 9.265 | -2.762 |
Men.V.T.I.Mew | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 93 | 46 | 4,721 | 1,432 | -141.67192 | 50.76 | 298.15 | 0.397 | 12.357 | -3.684 |
Men.V.i.W.MeL | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 47 | 7,095 | 2,973 | -143.94405 | 34.167 | 298.15 | 0.637 | 14.667 | -4.373 |
G.S.G.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 50 | 28 | 54 | 53 | -90.61923 | 48.885 | 298.15 | 0.144 | 1.904 | -0.568 |
Met.MeF.A.Q.W | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 91 | 48 | 1,653 | 667 | -143.89342 | 32.57 | 298.15 | 0.446 | 11.568 | -3.449 |
F.N.N.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 39 | 1,058 | 457 | -120.52774 | 24.128 | 298.15 | 0.8 | 11.013 | -3.283 |
I.Y.F.P.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](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 43 | 2,666 | 1,004 | -128.65707 | 17.533 | 298.15 | 0.62 | 12.577 | -3.75 |
I.S.I.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 36 | 2,486 | 458 | -114.69991 | 12.787 | 298.15 | 0.329 | 12.832 | -3.826 |
A.N.S.N.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 73 | 41 | 229 | 135 | -126.00286 | 43.015 | 298.15 | 0.336 | 4.984 | -1.486 |
S.T.W.F.w | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 52 | 1,397 | 907 | -151.42944 | 10.657 | 298.15 | 0.616 | 10.072 | -3.003 |
MeN.I.MeW.MeN.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 94 | 48 | 5,183 | 1,811 | -148.16088 | 60.301 | 298.15 | 0.654 | 12.135 | -3.618 |
I.MeC.V.G.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N(C)C1=O | 5 | 72 | 33 | 3,715 | 1,134 | -105.39028 | 25.42 | 298.15 | 0.468 | 13.073 | -3.898 |
I.A.I.A.s | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 69 | 32 | 3,890 | 1,357 | -103.04282 | 14.51 | 298.15 | 0.614 | 13.488 | -4.021 |
Met.I.A.MeT.Met | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC1=O | 5 | 80 | 37 | 3,816 | 705 | -120.6767 | 33.59 | 298.15 | 0.331 | 13.821 | -4.121 |
Q.G.C.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 1,739 | 848 | -102.38861 | 11.899 | 298.15 | 0.594 | 11.598 | -3.458 |
V.V.MeW.W.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 93 | 48 | 1,824 | 481 | -141.08204 | 75.982 | 298.15 | 0.2 | 11.42 | -3.405 |
T.W.Q.A.F | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 85 | 46 | 1,179 | 665 | -137.5645 | 42.934 | 298.15 | 0.536 | 9.216 | -2.748 |
Mel.C.T.W.a | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C)C(=O)N1C | 5 | 81 | 41 | 4,855 | 2,444 | -125.7576 | 15.571 | 298.15 | 0.602 | 14.334 | -4.274 |
V.G.L.A.f | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 5 | 72 | 35 | 3,079 | 921 | -107.53581 | 26.525 | 298.15 | 0.504 | 12.949 | -3.861 |
S.I.G.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O | 5 | 63 | 30 | 1,872 | 902 | -96.70352 | 16.826 | 298.15 | 0.414 | 12.202 | -3.638 |
W.N.T.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 5 | 81 | 42 | 1,788 | 774 | -129.00763 | 43.569 | 298.15 | 0.43 | 10.368 | -3.091 |
N.W.P.G.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 66 | 37 | 386 | 384 | -111.25779 | 18.151 | 298.15 | 1.116 | 7.13 | -2.126 |
I.Met.N.a.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 79 | 37 | 2,919 | 804 | -119.04176 | 45.546 | 298.15 | 0.365 | 12.015 | -3.582 |
S.G.MeW.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 72 | 38 | 1,719 | 663 | -116.25478 | 16.78 | 298.15 | 0.758 | 11.326 | -3.377 |
W.G.Q.MeY.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 47 | 1,823 | 1,172 | -141.6387 | 13.166 | 298.15 | 0.74 | 11.083 | -3.304 |
Y.i.W.MeT.Met | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 50 | 5,214 | 2,341 | -151.88184 | 40.249 | 298.15 | 0.609 | 12.993 | -3.874 |
Y.V.P.F.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 41 | 1,712 | 517 | -122.32269 | 9.884 | 298.15 | 0.605 | 12.463 | -3.716 |
A.N.S.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 5 | 64 | 32 | 1,975 | 779 | -103.20363 | 31.837 | 298.15 | 0.509 | 11.9 | -3.548 |
Y.F.W.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 5 | 83 | 47 | 1,849 | 1,498 | -137.35819 | 4.866 | 298.15 | 0.958 | 11.968 | -3.568 |
Y.F.Mev.s.W | CC(C)[C@@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 95 | 51 | 2,127 | 910 | -150.0299 | 22.173 | 298.15 | 0.649 | 12.16 | -3.626 |
T.S.I.Y.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 75 | 38 | 1,667 | 537 | -119.74363 | 18.402 | 298.15 | 0.459 | 11.37 | -3.39 |
Y.MeT.F.Mei.Q | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 97 | 49 | 6,029 | 2,160 | -149.72972 | 16.871 | 298.15 | 0.667 | 13.727 | -4.093 |
L.MeI.T.V.N | CC[C@H](C)[C@H]1C(=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)N[C@@H](CC(C)C)C(=O)N1C | 5 | 85 | 39 | 6,071 | 1,689 | -125.37434 | 17.787 | 298.15 | 0.461 | 14.202 | -4.234 |
W.C.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 70 | 38 | 1,012 | 657 | -116.33598 | 20.692 | 298.15 | 0.716 | 9.895 | -2.95 |
S.G.Mec.V.MeG | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@H](CO)NC(=O)CN(C)C1=O | 5 | 58 | 29 | 2,743 | 818 | -93.62084 | 29.735 | 298.15 | 0.527 | 11.821 | -3.524 |
W.A.W.N.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 5 | 94 | 50 | 1,945 | 1,133 | -147.5728 | 43.369 | 298.15 | 0.308 | 11.417 | -3.404 |
T.MeS.S.F.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 5 | 72 | 37 | 2,804 | 845 | -116.5597 | 45.811 | 298.15 | 0.544 | 12.124 | -3.615 |
L.V.C.C.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 68 | 33 | 5,091 | 3,586 | -105.54857 | 16.334 | 298.15 | 0.906 | 13.182 | -3.93 |
C.V.MeY.C.Y | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 83 | 44 | 4,553 | 2,553 | -133.90252 | 5.542 | 298.15 | 0.651 | 13.667 | -4.075 |
W.S.V.V.Mev | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 2,158 | 812 | -128.84562 | 70.465 | 298.15 | 0.201 | 12.456 | -3.714 |
Y.I.N.MeT.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 46 | 1,994 | 800 | -144.50427 | 40.815 | 298.15 | 0.421 | 11.872 | -3.54 |
Q.F.Mec.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 86 | 46 | 1,960 | 827 | -140.31475 | 23.925 | 298.15 | 0.835 | 11.685 | -3.484 |
S.P.N.I.a | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 5 | 68 | 34 | 929 | 269 | -108.53028 | 46.258 | 298.15 | 0.581 | 9.702 | -2.893 |
y.Y.W.MeT.Meq | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 103 | 56 | 3,212 | 1,720 | -166.93832 | 22.575 | 298.15 | 0.512 | 12.093 | -3.605 |
MeQ.S.Mew.MeT.MeQ | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 95 | 49 | 5,249 | 2,137 | -152.22558 | 41.404 | 298.15 | 0.731 | 12.611 | -3.76 |
V.V.F.C.Met | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 39 | 3,108 | 944 | -121.18439 | 27.227 | 298.15 | 0.398 | 12.35 | -3.682 |
S.A.A.P.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 5 | 59 | 31 | 601 | 229 | -99.02834 | 22.153 | 298.15 | 0.41 | 8.734 | -2.604 |
A.I.W.N.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 81 | 42 | 2,629 | 1,250 | -129.00592 | 20.459 | 298.15 | 0.504 | 12.067 | -3.598 |
Q.L.Y.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 90 | 45 | 4,619 | 1,773 | -140.43794 | 5.196 | 298.15 | 0.502 | 14.98 | -4.466 |
F.W.P.C.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 5 | 76 | 42 | 1,337 | 1,037 | -122.89997 | 2.222 | 298.15 | 1.035 | 11.034 | -3.29 |
V.V.N.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 72 | 34 | 2,756 | 526 | -108.64534 | 20.532 | 298.15 | 0.422 | 12.278 | -3.661 |
V.W.S.C.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 86 | 46 | 2,553 | 1,560 | -138.38566 | 15.041 | 298.15 | 0.641 | 11.859 | -3.536 |
Q.Mel.P.F.A | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 5 | 83 | 41 | 3,406 | 1,079 | -125.69057 | 33.5 | 298.15 | 0.564 | 12.442 | -3.71 |
Y.Q.MeY.Y.S | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 5 | 94 | 52 | 1,568 | 1,046 | -156.93711 | 17.048 | 298.15 | 0.638 | 10.018 | -2.987 |
Y.Q.MeN.F.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 92 | 50 | 1,240 | 635 | -152.32766 | 20.205 | 298.15 | 0.527 | 9.875 | -2.944 |
C.G.P.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 5 | 60 | 31 | 80 | 32 | -97.94004 | 39.87 | 298.15 | 0.566 | 5.906 | -1.761 |
N.F.Y.N.Mey | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 93 | 52 | 1,648 | 866 | -155.29458 | 5.139 | 298.15 | 0.806 | 11.345 | -3.383 |
A.T.A.Mef.MeQ | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 77 | 39 | 2,316 | 442 | -121.2634 | 32.706 | 298.15 | 0.388 | 12.797 | -3.815 |
S.W.f.I.y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 95 | 51 | 2,825 | 2,134 | -150.02967 | 12.545 | 298.15 | 0.819 | 12.494 | -3.725 |
Met.W.S.Mel.Mes | CC(C)C[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 88 | 44 | 2,944 | 818 | -136.9687 | 41.465 | 298.15 | 0.326 | 12.075 | -3.6 |
I.I.Y.Q.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 5 | 87 | 43 | 1,926 | 891 | -134.83837 | 35.395 | 298.15 | 0.471 | 11.449 | -3.413 |
MeY.Met.N.Q.T | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 86 | 45 | 1,150 | 308 | -142.24498 | 73.243 | 298.15 | 0.265 | 10.88 | -3.244 |
Q.T.t.N.G | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 66 | 35 | 800 | 380 | -113.77469 | 36.181 | 298.15 | 0.481 | 7.994 | -2.383 |
A.A.i.MeF.Y | 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](Cc2ccccc2)N(C)C1=O | 5 | 83 | 42 | 4,126 | 1,114 | -126.5017 | 15.13 | 298.15 | 0.457 | 13.309 | -3.968 |
n.Meq.MeV.Mef.Y | CC(C)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 5 | 97 | 50 | 4,770 | 1,319 | -152.1632 | 34.806 | 298.15 | 0.444 | 12.473 | -3.719 |
V.G.C.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 5 | 73 | 36 | 4,714 | 2,258 | -110.77845 | 20.565 | 298.15 | 0.949 | 13.076 | -3.898 |
Y.MeI.P.S.W | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 92 | 48 | 2,724 | 1,243 | -143.62796 | 19.56 | 298.15 | 0.8 | 12.467 | -3.717 |
q.Y.C.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 74 | 40 | 1,335 | 1,002 | -126.31949 | 13.454 | 298.15 | 0.632 | 9.662 | -2.881 |
c.V.MeC.MeW.C | CC(C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C1=O | 5 | 79 | 41 | 4,798 | 2,260 | -125.01898 | 14.606 | 298.15 | 0.663 | 14.016 | -4.179 |
MeC.Met.L.Y.Y | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 92 | 47 | 5,739 | 2,462 | -144.22857 | 16.091 | 298.15 | 0.811 | 14.475 | -4.316 |
N.P.P.Mew.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 88 | 45 | 2,920 | 1,114 | -135.58527 | 11.962 | 298.15 | 0.692 | 13.069 | -3.897 |
C.t.V.Mes.y | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 5 | 76 | 39 | 4,050 | 1,910 | -122.99131 | 0.858 | 298.15 | 0.675 | 13.9 | -4.144 |
N.Q.V.s.Meq | 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)N(C)C(=O)[C@@H](CO)NC1=O | 5 | 78 | 40 | 1,191 | 553 | -128.8686 | 40.395 | 298.15 | 0.393 | 9.666 | -2.882 |
N.C.G.T.Q | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 63 | 34 | 351 | 223 | -109.78554 | 27.962 | 298.15 | 0.691 | 7.029 | -2.096 |
P.W.N.G.i | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 5 | 78 | 41 | 2,222 | 1,413 | -123.92827 | 18.046 | 298.15 | 0.968 | 11.008 | -3.282 |
A.Q.p.Q.MeT | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 75 | 38 | 539 | 104 | -121.37558 | 30.688 | 298.15 | 0.451 | 10.405 | -3.102 |
MeL.P.n.A.MeT | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 77 | 37 | 2,334 | 301 | -118.03032 | 15.222 | 298.15 | 0.633 | 13.183 | -3.93 |
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