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.C.P.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 5 | 70 | 33 | 1,468 | 342 | -104.38169 | 28.265 | 298.15 | 0.404 | 12.123 | -3.614 |
MeG.V.F.G.P | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 67 | 34 | 809 | 146 | -103.35938 | 71.611 | 298.15 | 0.341 | 9.534 | -2.843 |
Q.G.W.T.MeA | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 5 | 75 | 40 | 986 | 477 | -122.67242 | 19.505 | 298.15 | 0.379 | 11.064 | -3.299 |
y.MeW.Mey.C.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 104 | 58 | 2,129 | 1,173 | -169.08919 | 19.818 | 298.15 | 0.947 | 11.883 | -3.543 |
V.MeN.P.V.y | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 84 | 42 | 1,412 | 268 | -129.7707 | 55.989 | 298.15 | 0.299 | 11.109 | -3.312 |
L.T.G.S.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 37 | 1,591 | 785 | -116.57386 | 17.695 | 298.15 | 0.556 | 11.77 | -3.509 |
P.L.G.F.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 79 | 38 | 4,042 | 1,007 | -116.02486 | 31.127 | 298.15 | 0.968 | 12.669 | -3.777 |
L.y.L.MeT.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 5 | 96 | 47 | 4,832 | 1,908 | -143.23839 | 47.563 | 298.15 | 0.495 | 14.289 | -4.26 |
Mew.G.S.N.a | C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 69 | 38 | 738 | 326 | -116.33625 | 25.971 | 298.15 | 0.604 | 9.066 | -2.703 |
Y.Men.P.l.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 90 | 44 | 4,619 | 2,214 | -136.10135 | 21.444 | 298.15 | 0.683 | 14.098 | -4.203 |
L.N.N.F.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 81 | 42 | 1,548 | 667 | -129.01787 | 17.663 | 298.15 | 0.631 | 11.185 | -3.335 |
P.Y.W.P.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 5 | 84 | 46 | 625 | 472 | -135.47397 | 9.689 | 298.15 | 0.943 | 9.174 | -2.735 |
L.G.Y.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 5 | 80 | 40 | 1,807 | 958 | -124.44033 | 45.336 | 298.15 | 0.459 | 11.885 | -3.544 |
c.MeV.F.MeT.T | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N1C | 5 | 81 | 40 | 3,771 | 1,360 | -125.24563 | 24.467 | 298.15 | 0.635 | 12.931 | -3.855 |
I.Men.C.Meq.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 5 | 91 | 47 | 2,432 | 1,311 | -144.18147 | 55.361 | 298.15 | 0.327 | 10.997 | -3.279 |
C.Mei.Mei.C.p | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CS)C(=O)N1C | 5 | 80 | 37 | 5,530 | 1,811 | -117.12571 | 17.752 | 298.15 | 0.885 | 13.719 | -4.09 |
S.V.C.G.a | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CS)NC1=O | 5 | 55 | 28 | 1,187 | 447 | -90.45394 | 22.378 | 298.15 | 0.528 | 10.877 | -3.243 |
Y.P.I.MeL.W | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C1=O | 5 | 100 | 50 | 5,012 | 2,551 | -149.06599 | 10.295 | 298.15 | 0.665 | 13.741 | -4.097 |
T.Y.Meq.P.L | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=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 | 5 | 88 | 44 | 2,786 | 1,159 | -137.00113 | 17.419 | 298.15 | 0.481 | 12.894 | -3.844 |
I.MeA.MeA.MeG.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C1=O | 5 | 66 | 31 | 2,535 | 263 | -99.05165 | 30.931 | 298.15 | 0.28 | 13.228 | -3.944 |
P.MeQ.S.MeA.c | C[C@H]1C(=O)N[C@H](CS)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 69 | 35 | 2,107 | 765 | -111.77591 | 36.173 | 298.15 | 0.741 | 10.636 | -3.171 |
MeS.Men.a.MeY.Y | C[C@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 5 | 86 | 46 | 4,989 | 1,692 | -141.13106 | 11.492 | 298.15 | 0.884 | 14.675 | -4.375 |
MeN.P.A.W.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 79 | 42 | 1,072 | 372 | -126.08509 | 33.37 | 298.15 | 0.555 | 8.403 | -2.505 |
Mec.MeS.Mes.F.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H]1CS | 5 | 76 | 39 | 5,440 | 1,760 | -122.96655 | 8.085 | 298.15 | 0.618 | 14.624 | -4.36 |
Mew.W.W.MeC.S | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 100 | 56 | 4,183 | 2,978 | -161.51423 | 5.661 | 298.15 | 0.914 | 13.131 | -3.915 |
S.G.F.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 59 | 32 | 568 | 293 | -99.82677 | 35.297 | 298.15 | 0.808 | 8.336 | -2.485 |
Q.N.Y.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC1=O | 5 | 77 | 42 | 750 | 414 | -132.73892 | 23.793 | 298.15 | 0.57 | 7.908 | -2.358 |
L.F.Q.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 82 | 40 | 3,216 | 1,386 | -123.53299 | 78.483 | 298.15 | 0.221 | 11.94 | -3.56 |
P.q.Meq.T.i | CC[C@@H](C)[C@H]1NC(=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]2CCCN2C1=O | 5 | 84 | 41 | 1,085 | 183 | -130.8716 | 51.024 | 298.15 | 0.215 | 10.658 | -3.178 |
L.L.A.F.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 75 | 36 | 2,672 | 989 | -110.69992 | 60.323 | 298.15 | 0.313 | 13 | -3.876 |
Mew.A.Mel.y.Mew | 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)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N1C | 5 | 107 | 56 | 2,446 | 710 | -163.20415 | 27.126 | 298.15 | 0.357 | 13.39 | -3.992 |
Y.I.V.C.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 88 | 45 | 4,170 | 2,445 | -136.9889 | 1.168 | 298.15 | 0.754 | 13.547 | -4.039 |
F.C.W.F.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 5 | 96 | 54 | 3,271 | 2,447 | -154.59746 | 5.081 | 298.15 | 1.403 | 13.363 | -3.984 |
Y.V.V.P.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 74 | 37 | 1,873 | 372 | -113.76961 | 24.496 | 298.15 | 0.52 | 12.422 | -3.704 |
MeV.i.W.Q.s | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 90 | 45 | 1,655 | 759 | -138.50939 | 58.311 | 298.15 | 0.265 | 11.745 | -3.502 |
V.T.y.N.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 38 | 362 | 126 | -119.0143 | 79.528 | 298.15 | 0.355 | 7.956 | -2.372 |
MeC.C.Y.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 5 | 67 | 36 | 4,927 | 2,726 | -111.84752 | 5.408 | 298.15 | 1.046 | 14.064 | -4.193 |
V.G.Mel.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 5 | 86 | 37 | 8,977 | 2,745 | -117.97995 | 54.941 | 298.15 | 0.63 | 14.084 | -4.199 |
W.G.S.F.f | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 5 | 82 | 46 | 2,732 | 2,171 | -133.28206 | 10.89 | 298.15 | 1.341 | 11.079 | -3.303 |
MeV.S.T.c.y | CC(C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 76 | 39 | 2,346 | 827 | -122.98916 | 29.584 | 298.15 | 0.547 | 11.475 | -3.421 |
Y.T.V.C.p | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 5 | 76 | 39 | 2,106 | 991 | -121.08763 | 14.072 | 298.15 | 0.695 | 12.514 | -3.731 |
C.Mei.A.W.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1C | 5 | 83 | 41 | 4,379 | 1,855 | -124.85863 | 9.167 | 298.15 | 0.631 | 13.669 | -4.076 |
W.s.I.A.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 75 | 39 | 2,752 | 1,627 | -119.42179 | 11.48 | 298.15 | 0.728 | 11.104 | -3.311 |
G.W.Q.Y.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 83 | 46 | 1,225 | 1,003 | -136.56218 | 11.455 | 298.15 | 1.266 | 9.925 | -2.959 |
MeI.A.P.s.p | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 71 | 34 | 1,530 | 449 | -107.35207 | 15.689 | 298.15 | 0.672 | 11.661 | -3.477 |
F.T.q.I.T | 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](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 42 | 1,976 | 875 | -131.66868 | 40.382 | 298.15 | 0.522 | 12.014 | -3.582 |
Mel.P.Y.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C1=O | 5 | 87 | 42 | 4,084 | 2,114 | -129.68213 | 17.199 | 298.15 | 0.673 | 13.884 | -4.139 |
G.T.A.MeC.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CS)N(C)C1=O | 5 | 56 | 29 | 1,573 | 469 | -93.70352 | 25.892 | 298.15 | 0.603 | 11.015 | -3.284 |
V.W.L.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 5 | 89 | 43 | 6,768 | 3,802 | -131.18923 | 11.628 | 298.15 | 0.908 | 13.712 | -4.088 |
N.S.F.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 75 | 39 | 2,029 | 1,356 | -121.33925 | 17.142 | 298.15 | 0.867 | 11.501 | -3.429 |
N.Y.G.I.MeF | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 5 | 84 | 44 | 2,614 | 993 | -132.99587 | 21.922 | 298.15 | 0.653 | 12.14 | -3.62 |
Mes.t.G.I.F | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 74 | 37 | 1,399 | 391 | -115.66419 | 30.746 | 298.15 | 0.548 | 11.985 | -3.573 |
T.MeG.MeL.S.A | CC(C)C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C | 5 | 67 | 32 | 3,529 | 868 | -103.94206 | 32.035 | 298.15 | 0.404 | 12.414 | -3.701 |
A.W.Y.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CNC1=O | 5 | 81 | 43 | 3,139 | 1,697 | -127.90861 | 37.727 | 298.15 | 0.636 | 10.511 | -3.134 |
S.MeL.MeF.G.P | CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C | 5 | 77 | 38 | 2,913 | 573 | -116.91784 | 26.649 | 298.15 | 0.355 | 11.696 | -3.487 |
W.P.P.S.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 5 | 74 | 40 | 565 | 564 | -120.57481 | 15.515 | 298.15 | 1.386 | 8.347 | -2.489 |
F.C.C.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 68 | 35 | 1,801 | 1,331 | -107.6888 | 10.481 | 298.15 | 0.902 | 11.634 | -3.469 |
V.N.I.G.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)CNC1=O | 5 | 67 | 33 | 2,628 | 1,196 | -105.55195 | 8.646 | 298.15 | 0.619 | 12.027 | -3.586 |
q.Mec.Mec.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 5 | 83 | 39 | 4,093 | 1,340 | -124.64145 | 14.869 | 298.15 | 0.642 | 14.716 | -4.388 |
P.T.A.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 67 | 32 | 717 | 51 | -102.04118 | 43.088 | 298.15 | 0.318 | 11.867 | -3.538 |
W.V.Y.MeW.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 107 | 56 | 5,206 | 2,548 | -163.21127 | 22.885 | 298.15 | 0.386 | 13.92 | -4.15 |
T.Q.V.I.V | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 2,203 | 625 | -122.21257 | 73.627 | 298.15 | 0.348 | 11.452 | -3.414 |
n.MeN.Mew.V.n | CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 88 | 47 | 1,481 | 531 | -144.27037 | 71.055 | 298.15 | 0.358 | 10.427 | -3.109 |
V.l.G.S.P | CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 5 | 67 | 32 | 1,065 | 197 | -102.03704 | 24.652 | 298.15 | 0.526 | 11.294 | -3.367 |
Y.G.S.F.W | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N1 | 5 | 83 | 47 | 1,254 | 995 | -137.35914 | 6.982 | 298.15 | 0.784 | 10.669 | -3.181 |
i.G.F.N.P | CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 74 | 38 | 834 | 234 | -116.18822 | 21.374 | 298.15 | 0.672 | 10.252 | -3.057 |
Mev.Mev.L.W.V | CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 45 | 3,435 | 591 | -137.44613 | 42.809 | 298.15 | 0.266 | 14.324 | -4.271 |
f.Mei.F.MeL.W | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 5 | 108 | 54 | 9,824 | 5,017 | -157.71872 | 43.672 | 298.15 | 0.592 | 14.669 | -4.374 |
C.Q.I.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 77 | 37 | 2,981 | 1,481 | -118.29782 | 14.193 | 298.15 | 0.716 | 12.304 | -3.669 |
L.W.MeT.c.MeL | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 93 | 45 | 7,140 | 3,687 | -138.42484 | 20.065 | 298.15 | 0.552 | 14.596 | -4.352 |
A.W.Mel.P.a | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 80 | 40 | 2,084 | 421 | -120.60753 | 38.659 | 298.15 | 0.522 | 13.049 | -3.891 |
C.T.V.N.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](CC(N)=O)NC1=O | 5 | 76 | 40 | 1,862 | 1,113 | -125.42115 | 14.271 | 298.15 | 0.665 | 11.188 | -3.336 |
S.P.MeN.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,749 | 672 | -121.35389 | 20.817 | 298.15 | 0.675 | 11.695 | -3.487 |
I.A.Y.Y.Men | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 5 | 88 | 46 | 4,728 | 2,715 | -140.23893 | 17.552 | 298.15 | 1.191 | 13.398 | -3.995 |
N.l.F.y.F | CC(C)C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 94 | 50 | 3,226 | 2,032 | -147.88971 | 26.674 | 298.15 | 0.636 | 13.026 | -3.884 |
S.A.N.C.N | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 60 | 33 | 676 | 497 | -106.61423 | 20.626 | 298.15 | 0.778 | 7.926 | -2.363 |
V.Mef.W.C.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 5 | 84 | 44 | 1,884 | 670 | -130.24929 | 46.737 | 298.15 | 0.286 | 10.311 | -3.074 |
Y.P.MeF.S.MeF | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccccc1 | 5 | 92 | 49 | 1,959 | 512 | -144.44238 | 29.405 | 298.15 | 0.527 | 11.699 | -3.488 |
T.Q.T.W.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 80 | 43 | 620 | 316 | -133.97549 | 28.975 | 298.15 | 0.591 | 8.805 | -2.625 |
w.S.L.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 97 | 50 | 3,829 | 2,071 | -148.30655 | 23.175 | 298.15 | 0.383 | 13.253 | -3.952 |
Q.MeF.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 5 | 86 | 42 | 2,035 | 482 | -130.76662 | 43.409 | 298.15 | 0.255 | 12.097 | -3.607 |
P.T.I.Y.L | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 87 | 42 | 2,759 | 914 | -130.50601 | 18.029 | 298.15 | 0.625 | 14.148 | -4.218 |
Mef.MeF.Mei.Q.L | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 104 | 50 | 4,892 | 975 | -151.08713 | 62.478 | 298.15 | 0.172 | 15.237 | -4.543 |
Y.P.T.V.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 79 | 40 | 1,599 | 461 | -125.07354 | 19.349 | 298.15 | 0.548 | 11.783 | -3.513 |
Q.Men.S.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 78 | 40 | 812 | 302 | -128.8709 | 15.696 | 298.15 | 0.584 | 10.572 | -3.152 |
V.a.C.W.q | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC1=O | 5 | 78 | 41 | 1,440 | 851 | -125.02649 | 33.956 | 298.15 | 0.404 | 10.045 | -2.995 |
C.MeY.a.A.S | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 35 | 1,682 | 388 | -109.42403 | 16.306 | 298.15 | 0.64 | 12.435 | -3.708 |
A.Mew.Mew.Mew.Mew | 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](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 118 | 65 | 8,662 | 2,916 | -183.15874 | 33.817 | 298.15 | 0.386 | 13.801 | -4.115 |
C.G.T.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 64 | 31 | 2,470 | 844 | -99.9544 | 7.446 | 298.15 | 0.406 | 11.865 | -3.538 |
A.C.L.C.N | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 33 | 2,553 | 1,374 | -105.63467 | 19.506 | 298.15 | 0.92 | 12.071 | -3.599 |
C.C.L.F.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 68 | 35 | 3,885 | 2,865 | -107.68853 | 6.237 | 298.15 | 1.113 | 13.369 | -3.986 |
V.W.P.Y.MeY | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 99 | 53 | 2,543 | 1,334 | -155.36662 | 20.452 | 298.15 | 0.941 | 12.775 | -3.809 |
F.Mei.P.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 47 | 8,322 | 3,401 | -141.32334 | 20.177 | 298.15 | 0.987 | 14.768 | -4.403 |
Q.N.Q.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 69 | 37 | 300 | 201 | -119.36891 | 20.824 | 298.15 | 0.482 | 6.915 | -2.062 |
f.A.S.Y.Q | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 5 | 79 | 43 | 959 | 502 | -130.73293 | 16.193 | 298.15 | 0.654 | 10.17 | -3.032 |
A.G.w.MeY.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 5 | 86 | 48 | 1,211 | 723 | -140.54148 | 22.081 | 298.15 | 0.552 | 10.57 | -3.152 |
T.T.C.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 78 | 39 | 2,419 | 642 | -122.08528 | 10.403 | 298.15 | 0.645 | 12.394 | -3.695 |
C.F.T.P.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 40 | 836 | 500 | -123.50092 | 17.789 | 298.15 | 0.878 | 9.933 | -2.962 |
I.T.A.F.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 74 | 37 | 2,970 | 1,358 | -114.8457 | 12.605 | 298.15 | 0.52 | 13.412 | -3.999 |
F.I.Y.A.Mey | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 94 | 49 | 3,973 | 1,782 | -145.46646 | 13.768 | 298.15 | 0.643 | 13.819 | -4.12 |
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