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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Mec.Mec.Mec.G | CN1C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 49 | 25 | 2,350 | 520 | -80.03499 | 21.154 | 298.15 | 0.8 | 12.161 | -3.626 |
G.P.A.a | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](C)NC1=O | 4 | 41 | 21 | 55 | 6 | -66.13058 | 82.344 | 298.15 | 0.238 | 5.55 | -1.655 |
W.MeY.MeI.T | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 43 | 6,052 | 1,892 | -128.63172 | 25.53 | 298.15 | 0.808 | 14.191 | -4.231 |
G.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 45 | 23 | 379 | 93 | -74.44781 | 29.167 | 298.15 | 0.384 | 8.101 | -2.415 |
P.W.Q.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 42 | 2,146 | 1,807 | -123.72365 | 4.63 | 298.15 | 1.228 | 11.593 | -3.457 |
MeA.A.Mel.MeS | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 59 | 27 | 3,422 | 177 | -87.0304 | 20.144 | 298.15 | 0.266 | 13.89 | -4.141 |
MeV.G.P.W | CC(C)[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 64 | 33 | 1,412 | 422 | -98.25898 | 21.538 | 298.15 | 0.837 | 12.084 | -3.603 |
P.G.W.G | O=C1CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 52 | 29 | 82 | 79 | -85.59268 | 11.188 | 298.15 | 0.738 | 6.825 | -2.035 |
Men.s.L.w | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 3,204 | 1,213 | -112.99671 | 13.975 | 298.15 | 0.936 | 13.267 | -3.956 |
V.t.F.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 73 | 37 | 3,014 | 508 | -110.48696 | 32.151 | 298.15 | 0.408 | 13.347 | -3.979 |
P.F.F.P | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccccc1 | 4 | 68 | 36 | 426 | 206 | -104.39675 | 16.953 | 298.15 | 0.845 | 9.111 | -2.716 |
W.N.q.G | NC(=O)CC[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 62 | 35 | 375 | 372 | -105.92729 | 24.043 | 298.15 | 0.836 | 5.633 | -1.68 |
MeL.MeW.Mel.w | CC(C)C[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 95 | 47 | 7,737 | 2,844 | -137.72729 | 25.081 | 298.15 | 0.696 | 14.989 | -4.469 |
C.C.i.MeS | CC[C@@H](C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)N(C)C1=O | 4 | 55 | 27 | 2,456 | 1,072 | -87.18977 | 9.173 | 298.15 | 0.736 | 12.148 | -3.622 |
MeF.F.i.MeV | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 81 | 39 | 4,994 | 453 | -115.9151 | 28.231 | 298.15 | 0.506 | 14.54 | -4.335 |
MeS.F.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)N(C)C1=O | 4 | 55 | 29 | 842 | 159 | -89.33642 | 36.654 | 298.15 | 0.736 | 10.205 | -3.043 |
V.V.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 35 | 1,543 | 412 | -106.50841 | 32.3 | 298.15 | 0.512 | 12.055 | -3.594 |
q.MeA.P.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 58 | 29 | 1,132 | 152 | -92.52919 | 68.621 | 298.15 | 0.432 | 8.509 | -2.537 |
N.I.G.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 59 | 28 | 2,361 | 660 | -89.46553 | 21.953 | 298.15 | 0.625 | 13.103 | -3.907 |
Mel.W.V.F | 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](Cc2ccccc2)C(=O)N1C | 4 | 82 | 41 | 4,683 | 1,804 | -120.49393 | 16.471 | 298.15 | 0.766 | 14.374 | -4.285 |
N.MeQ.P.P | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCC(N)=O | 4 | 62 | 32 | 567 | 253 | -100.2806 | 21.751 | 298.15 | 0.852 | 8.067 | -2.405 |
Y.Mel.T.Q | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 74 | 37 | 4,424 | 1,983 | -115.66708 | 22.311 | 298.15 | 0.52 | 12.807 | -3.818 |
y.G.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 2,121 | 1,048 | -111.90163 | 7.474 | 298.15 | 0.729 | 12.946 | -3.86 |
A.N.S.G | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 42 | 23 | 326 | 159 | -74.52787 | 33.735 | 298.15 | 0.751 | 6.86 | -2.045 |
Q.p.G.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N1C | 4 | 60 | 29 | 1,262 | 176 | -91.62588 | 57.395 | 298.15 | 0.561 | 9.455 | -2.819 |
Q.Mel.C.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 3,788 | 1,232 | -102.21611 | 15.957 | 298.15 | 0.673 | 12.59 | -3.754 |
P.S.V.Mey | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 65 | 33 | 1,474 | 348 | -101.82805 | 37.056 | 298.15 | 0.409 | 10.094 | -3.009 |
I.I.T.Q | 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]([C@@H](C)CC)NC1=O | 4 | 69 | 32 | 1,869 | 618 | -103.03598 | 30.054 | 298.15 | 0.334 | 11.57 | -3.45 |
MeA.P.Mef.C | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 31 | 1,706 | 170 | -93.75998 | 11.31 | 298.15 | 0.54 | 13.465 | -4.015 |
S.MeA.f.Q | C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 61 | 32 | 1,525 | 455 | -98.91799 | 26.393 | 298.15 | 0.821 | 10.637 | -3.171 |
I.A.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O | 4 | 55 | 25 | 1,563 | 195 | -79.8076 | 26.902 | 298.15 | 0.492 | 12.858 | -3.834 |
Mei.w.MeL.N | CC[C@@H](C)[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 82 | 40 | 5,073 | 2,191 | -121.5931 | 20.461 | 298.15 | 0.496 | 13.332 | -3.975 |
Met.N.Q.W | 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](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 72 | 39 | 1,561 | 898 | -119.49524 | 47.688 | 298.15 | 0.845 | 8.667 | -2.584 |
W.F.V.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 44 | 1,821 | 786 | -126.79248 | 13.11 | 298.15 | 0.641 | 12.573 | -3.749 |
A.V.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,102 | 162 | -95.60974 | 53.258 | 298.15 | 0.262 | 11.288 | -3.366 |
L.C.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 51 | 25 | 2,307 | 470 | -80.78296 | 21.608 | 298.15 | 0.943 | 12.151 | -3.623 |
MeY.G.Mef.Men | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 71 | 38 | 1,696 | 176 | -113.8187 | 17.86 | 298.15 | 0.381 | 12.582 | -3.751 |
T.Mes.Mei.T | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 64 | 30 | 3,350 | 860 | -98.32833 | 43.85 | 298.15 | 0.488 | 13.402 | -3.996 |
p.p.L.A | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 463 | 44 | -84.12297 | 43.885 | 298.15 | 0.652 | 10.369 | -3.092 |
G.MeL.A.P | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1C | 4 | 53 | 25 | 1,250 | 75 | -78.79596 | 35.662 | 298.15 | 0.604 | 12.451 | -3.712 |
S.N.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 1,480 | 624 | -102.08455 | 15.72 | 298.15 | 0.722 | 11.603 | -3.459 |
N.G.C.W | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 56 | 32 | 617 | 613 | -96.34274 | 20.134 | 298.15 | 1.416 | 7.93 | -2.364 |
w.I.A.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC1=O | 4 | 80 | 42 | 3,506 | 1,410 | -121.89979 | 22.747 | 298.15 | 0.67 | 12.913 | -3.85 |
I.G.S.Mev | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 56 | 26 | 1,580 | 193 | -83.86929 | 38.589 | 298.15 | 0.357 | 11.789 | -3.515 |
C.V.Men.MeW | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 71 | 37 | 2,917 | 571 | -112.1794 | 27.832 | 298.15 | 0.602 | 12.791 | -3.814 |
N.Q.MeQ.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 68 | 36 | 149 | 74 | -115.29442 | 65.949 | 298.15 | 0.478 | 4.61 | -1.374 |
Y.Q.G.P | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 59 | 32 | 49 | 33 | -97.92706 | 18.705 | 298.15 | 0.422 | 6.121 | -1.825 |
W.c.Y.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 67 | 38 | 1,118 | 973 | -112.87986 | 6.539 | 298.15 | 1.303 | 11.165 | -3.329 |
Mel.A.s.N | CC(C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 57 | 28 | 2,302 | 386 | -90.3674 | 26.246 | 298.15 | 0.509 | 12.053 | -3.593 |
t.MeL.W.Mev | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N1C | 4 | 79 | 38 | 3,078 | 842 | -116.00225 | 43.049 | 298.15 | 0.25 | 13.148 | -3.92 |
MeC.MeV.G.S | CC(C)[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CS)C(=O)N1C | 4 | 51 | 25 | 1,587 | 191 | -80.77243 | 49.863 | 298.15 | 0.476 | 10.748 | -3.204 |
S.G.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 39 | 21 | 210 | 85 | -68.11315 | 26.281 | 298.15 | 0.535 | 6.632 | -1.977 |
T.S.Y.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 696 | 308 | -91.06595 | 20.999 | 298.15 | 0.796 | 8.964 | -2.672 |
G.P.Y.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]1CS | 4 | 56 | 30 | 927 | 459 | -91.50764 | 14.846 | 298.15 | 0.888 | 10.324 | -3.078 |
P.I.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 30 | 1,417 | 228 | -94.79465 | 46.901 | 298.15 | 0.374 | 10.317 | -3.076 |
P.T.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 461 | 98 | -81.85931 | 18.244 | 298.15 | 0.667 | 9.975 | -2.974 |
W.MeT.Y.C | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 73 | 40 | 2,351 | 1,306 | -119.21379 | 9.226 | 298.15 | 0.966 | 13.065 | -3.895 |
P.C.Q.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 59 | 30 | 773 | 210 | -95.77912 | 61.215 | 298.15 | 0.604 | 7.362 | -2.195 |
S.I.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 58 | 30 | 805 | 305 | -93.33333 | 13.39 | 298.15 | 0.527 | 10.335 | -3.081 |
P.c.P.N | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 53 | 28 | 142 | 137 | -87.53306 | 31.372 | 298.15 | 0.919 | 5.383 | -1.605 |
N.S.N.P | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 46 | 46 | -92.69421 | 35.474 | 298.15 | 0.289 | 3.027 | -0.903 |
W.q.N.MeQ | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CCC(N)=O | 4 | 75 | 41 | 1,303 | 1,001 | -125.09024 | 8.327 | 298.15 | 0.939 | 10.267 | -3.061 |
N.P.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 544 | 330 | -108.82979 | 33.244 | 298.15 | 0.635 | 6.5 | -1.938 |
MeT.I.MeW.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 82 | 39 | 8,983 | 2,797 | -119.16533 | 29.779 | 298.15 | 0.547 | 14.896 | -4.441 |
G.N.G.F | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 48 | 27 | 115 | 75 | -82.18615 | 24.209 | 298.15 | 0.729 | 6.636 | -1.979 |
MeG.T.Y.Meq | C[C@@H](O)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 34 | 3,257 | 875 | -106.17001 | 16.779 | 298.15 | 0.821 | 12.984 | -3.871 |
F.Y.MeG.A | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 1,166 | 277 | -97.8261 | 23.09 | 298.15 | 0.622 | 12.048 | -3.592 |
Y.W.MeC.Mec | CN1C(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS | 4 | 73 | 40 | 3,323 | 1,737 | -118.39594 | 5.001 | 298.15 | 1.086 | 13.718 | -4.09 |
Mec.MeT.MeW.N | C[C@@H](O)[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](CS)C(=O)N1C | 4 | 72 | 38 | 3,747 | 879 | -116.24272 | 28.459 | 298.15 | 0.578 | 12.598 | -3.756 |
A.Mey.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 70 | 35 | 3,512 | 1,193 | -108.43178 | 13.833 | 298.15 | 0.486 | 13.363 | -3.984 |
Q.N.N.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 56 | 31 | 228 | 227 | -100.19045 | 13.092 | 298.15 | 0.674 | 6.299 | -1.878 |
V.T.T.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 1,659 | 580 | -107.40503 | 27.732 | 298.15 | 0.561 | 11.983 | -3.573 |
Y.Mei.Mef.Mey | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 90 | 46 | 5,824 | 1,038 | -135.78606 | 22.856 | 298.15 | 0.509 | 15.154 | -4.518 |
MeI.MeT.Mef.MeT | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 79 | 37 | 4,683 | 363 | -115.48145 | 33.209 | 298.15 | 0.327 | 14.711 | -4.386 |
P.I.A.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 57 | 28 | 794 | 105 | -88.46248 | 39.151 | 298.15 | 0.452 | 9.852 | -2.937 |
MeF.MeF.s.Mev | CC(C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N1C | 4 | 76 | 38 | 3,411 | 256 | -113.64195 | 52.627 | 298.15 | 0.372 | 13.84 | -4.126 |
a.Y.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,982 | 410 | -99.6748 | 20.959 | 298.15 | 0.474 | 12.954 | -3.862 |
N.L.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 1,451 | 516 | -94.43066 | 22.856 | 298.15 | 0.621 | 10.11 | -3.014 |
G.Mef.Mef.n | CN1C(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccccc1 | 4 | 67 | 36 | 627 | 78 | -106.57584 | 47.201 | 298.15 | 0.244 | 9.311 | -2.776 |
G.S.MeC.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 46 | 24 | 941 | 223 | -78.51101 | 38.166 | 298.15 | 0.55 | 9.479 | -2.826 |
T.Mey.Mey.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 37 | 1,888 | 323 | -112.30309 | 25.356 | 298.15 | 0.488 | 11.05 | -3.294 |
N.Men.N.y | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 66 | 37 | 1,092 | 520 | -115.08848 | 17.596 | 298.15 | 0.731 | 9.462 | -2.821 |
W.P.W.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 83 | 47 | 1,510 | 1,179 | -133.52756 | 13.202 | 298.15 | 1.199 | 9.416 | -2.808 |
Met.A.A.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 59 | 27 | 1,945 | 82 | -87.03639 | 49.894 | 298.15 | 0.184 | 13.293 | -3.963 |
MeG.MeL.Y.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O | 4 | 72 | 34 | 6,658 | 1,018 | -105.10542 | 13.482 | 298.15 | 0.656 | 15.163 | -4.521 |
Mei.S.L.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 68 | 30 | 3,808 | 781 | -96.53685 | 29.104 | 298.15 | 0.451 | 12.869 | -3.837 |
P.A.MeQ.MeW | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 71 | 37 | 1,978 | 449 | -111.0887 | 14.347 | 298.15 | 0.819 | 13.146 | -3.919 |
F.V.Y.N | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 2,263 | 905 | -113.82103 | 11.901 | 298.15 | 0.813 | 12.332 | -3.677 |
P.N.MeF.MeT | C[C@@H](O)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 35 | 1,678 | 234 | -107.41611 | 34.362 | 298.15 | 0.591 | 11.791 | -3.515 |
L.G.y.MeW | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 74 | 39 | 3,013 | 1,055 | -115.06877 | 16.252 | 298.15 | 0.83 | 13.334 | -3.976 |
MeF.Q.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 78 | 37 | 3,675 | 890 | -113.85681 | 51.043 | 298.15 | 0.369 | 12.06 | -3.596 |
L.Y.MeC.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 5,907 | 2,427 | -108.34978 | 3.708 | 298.15 | 0.705 | 15.454 | -4.608 |
t.Meq.A.T | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 2,619 | 475 | -94.43451 | 36.851 | 298.15 | 0.726 | 12.064 | -3.597 |
Y.T.G.y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 63 | 35 | 506 | 194 | -105.97194 | 32.155 | 298.15 | 0.652 | 9.014 | -2.688 |
G.s.V.W | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 31 | 488 | 242 | -93.83319 | 33.427 | 298.15 | 0.683 | 8.831 | -2.633 |
A.I.Y.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 2,045 | 553 | -97.76373 | 36.206 | 298.15 | 0.867 | 12.024 | -3.585 |
T.s.l.V | CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 28 | 1,419 | 226 | -91.10664 | 36.362 | 298.15 | 0.412 | 12.184 | -3.633 |
T.Men.s.MeT | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 59 | 30 | 1,399 | 442 | -98.49026 | 62.882 | 298.15 | 0.389 | 10.213 | -3.045 |
I.F.P.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 34 | 1,836 | 755 | -103.18659 | 66.746 | 298.15 | 0.443 | 11.087 | -3.305 |
Q.F.MeS.Q | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CO | 4 | 68 | 36 | 591 | 312 | -111.74895 | 25.115 | 298.15 | 0.439 | 7.775 | -2.318 |
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