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.S.A.a | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC1=O | 4 | 42 | 22 | 228 | 37 | -72.10265 | 77.288 | 298.15 | 0.391 | 6.186 | -1.844 |
S.Mey.Q.C | CN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 63 | 34 | 1,206 | 626 | -106.24343 | 26.198 | 298.15 | 0.586 | 8.182 | -2.44 |
I.Y.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 36 | 2,004 | 521 | -107.32711 | 15.219 | 298.15 | 0.579 | 12.905 | -3.848 |
Q.S.I.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O | 4 | 61 | 30 | 610 | 282 | -97.6015 | 57.618 | 298.15 | 0.32 | 8.48 | -2.528 |
W.V.S.Met | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 35 | 2,836 | 1,195 | -107.39877 | 23.272 | 298.15 | 0.609 | 12.628 | -3.765 |
C.C.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 32 | 3,162 | 1,242 | -98.92837 | 7.379 | 298.15 | 0.692 | 13.862 | -4.133 |
S.W.Y.MeA | 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)N1C | 4 | 69 | 38 | 1,681 | 771 | -112.79951 | 47.595 | 298.15 | 0.933 | 10.229 | -3.05 |
A.I.Y.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 57 | 29 | 709 | 126 | -89.27236 | 23.169 | 298.15 | 0.446 | 11.121 | -3.316 |
Q.T.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 1,077 | 96 | -90.37322 | 83.794 | 298.15 | 0.25 | 9.353 | -2.789 |
MeL.Mef.Mef.T | CC(C)C[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 82 | 40 | 4,850 | 268 | -119.98455 | 47.006 | 298.15 | 0.357 | 14.078 | -4.197 |
S.T.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 326 | 106 | -99.82395 | 18.379 | 298.15 | 0.299 | 7.564 | -2.255 |
N.Mev.G.Y | CC(C)[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 61 | 32 | 1,251 | 315 | -98.93097 | 49.706 | 298.15 | 0.661 | 10.075 | -3.004 |
s.L.N.G | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 26 | 551 | 173 | -84.031 | 33.132 | 298.15 | 0.433 | 8.011 | -2.388 |
Q.Y.t.Y | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 40 | 1,494 | 967 | -121.96683 | 10.856 | 298.15 | 1.121 | 11.364 | -3.388 |
MeI.P.MeI.F | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 36 | 4,398 | 466 | -109.51754 | 15.987 | 298.15 | 0.55 | 14.802 | -4.413 |
MeV.MeF.F.F | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 82 | 42 | 3,181 | 247 | -121.30116 | 33.918 | 298.15 | 0.357 | 14.166 | -4.224 |
MeG.q.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)CN(C)C1=O | 4 | 60 | 30 | 1,341 | 333 | -95.96284 | 42.941 | 298.15 | 0.682 | 10.279 | -3.065 |
Y.Mev.S.F | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 37 | 2,732 | 726 | -111.38943 | 20.502 | 298.15 | 0.614 | 12.581 | -3.751 |
a.l.MeT.f | CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 66 | 32 | 3,596 | 841 | -98.76 | 16.619 | 298.15 | 0.63 | 14.275 | -4.256 |
MeA.G.P.Mes | C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N1C | 4 | 48 | 24 | 307 | 24 | -76.52688 | 45.454 | 298.15 | 0.411 | 9.491 | -2.83 |
A.N.Y.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 37 | 1,313 | 773 | -111.56529 | 22.207 | 298.15 | 0.866 | 9.757 | -2.909 |
Y.Y.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 677 | 316 | -105.96809 | 21.593 | 298.15 | 0.714 | 9.804 | -2.923 |
P.W.MeI.T | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 74 | 37 | 2,911 | 942 | -111.82581 | 14.248 | 298.15 | 0.663 | 13.034 | -3.886 |
A.A.Mey.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 54 | 28 | 753 | 52 | -86.10523 | 48.697 | 298.15 | 0.249 | 11.964 | -3.567 |
I.MeI.L.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 67 | 29 | 4,103 | 290 | -92.47286 | 25.521 | 298.15 | 0.531 | 14.379 | -4.287 |
MeG.a.Mev.Q | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@H](C)C(=O)N1C | 4 | 56 | 27 | 1,822 | 149 | -86.30232 | 47.206 | 298.15 | 0.51 | 11.665 | -3.478 |
Y.MeY.Mey.W | CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 93 | 52 | 3,196 | 1,393 | -149.83507 | 17.941 | 298.15 | 0.958 | 12.848 | -3.831 |
I.Mei.N.a | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 65 | 30 | 3,815 | 559 | -95.80289 | 25.559 | 298.15 | 0.539 | 13.406 | -3.997 |
S.L.Q.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 2,468 | 1,045 | -96.69829 | 29.906 | 298.15 | 0.699 | 12.343 | -3.68 |
Y.I.C.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 33 | 1,994 | 676 | -102.91707 | 8.802 | 298.15 | 0.608 | 13.331 | -3.975 |
N.Mey.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 31 | 1,312 | 253 | -95.7664 | 18.811 | 298.15 | 0.597 | 11.359 | -3.387 |
i.Q.q.p | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 1,749 | 886 | -104.45833 | 21.531 | 298.15 | 0.759 | 9.96 | -2.97 |
C.N.C.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](CS)C(=O)N1C | 4 | 58 | 29 | 2,648 | 952 | -92.79315 | 26.572 | 298.15 | 1.053 | 11.668 | -3.479 |
f.W.N.P | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 72 | 40 | 406 | 270 | -116.48193 | 26.981 | 298.15 | 0.923 | 7.073 | -2.109 |
L.N.Mef.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 33 | 2,711 | 570 | -101.18885 | 11.297 | 298.15 | 0.474 | 13.603 | -4.056 |
Q.N.MeF.MeF | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 77 | 41 | 1,085 | 278 | -122.57138 | 19.649 | 298.15 | 0.386 | 10.836 | -3.231 |
L.N.C.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 2,500 | 1,354 | -89.62667 | 4.942 | 298.15 | 1.024 | 12.603 | -3.758 |
L.A.P.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 1,098 | 78 | -78.79903 | 33.83 | 298.15 | 0.717 | 11.918 | -3.553 |
I.W.N.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 34 | 989 | 592 | -102.59636 | 15.034 | 298.15 | 0.645 | 10.055 | -2.998 |
MeY.T.C.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 63 | 33 | 2,115 | 654 | -101.91128 | 4.434 | 298.15 | 0.713 | 12.946 | -3.86 |
L.Q.I.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O | 4 | 62 | 29 | 2,815 | 1,094 | -92.63308 | 24.139 | 298.15 | 0.679 | 12.79 | -3.813 |
A.q.L.MeY | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 70 | 35 | 4,739 | 1,029 | -108.43684 | 35.147 | 298.15 | 0.71 | 13.514 | -4.029 |
P.V.n.s | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 637 | 210 | -89.35688 | 62.236 | 298.15 | 0.671 | 7.557 | -2.253 |
n.l.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 73 | 36 | 3,771 | 1,654 | -111.6025 | 25.771 | 298.15 | 0.752 | 13.169 | -3.926 |
S.n.A.P | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 231 | 103 | -83.02239 | 27.331 | 298.15 | 0.41 | 6.134 | -1.829 |
Mes.Meq.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)N(C)C1=O | 4 | 67 | 32 | 3,567 | 749 | -103.9338 | 26.274 | 298.15 | 0.619 | 13.111 | -3.909 |
Meq.Q.P.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC(N)=O | 4 | 65 | 33 | 3,150 | 1,255 | -104.53705 | 12.172 | 298.15 | 0.92 | 11.632 | -3.468 |
Mef.G.Men.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 63 | 32 | 1,538 | 99 | -98.02377 | 52.011 | 298.15 | 0.282 | 11.648 | -3.473 |
Q.S.N.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 364 | 364 | -100.18889 | 19.638 | 298.15 | 0.899 | 6.246 | -1.862 |
L.l.P.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O | 4 | 63 | 29 | 1,952 | 435 | -92.36593 | 22.243 | 298.15 | 0.686 | 12.975 | -3.868 |
W.Q.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 36 | 536 | 353 | -110.732 | 56.055 | 298.15 | 0.808 | 6.041 | -1.801 |
G.MeS.G.P | CN1C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]1CO | 4 | 42 | 22 | 80 | 29 | -70.18967 | 50.713 | 298.15 | 0.658 | 5.737 | -1.711 |
Y.MeG.i.f | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 2,262 | 464 | -107.32504 | 22.613 | 298.15 | 0.484 | 13.522 | -4.032 |
L.N.W.c | CC(C)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 36 | 3,493 | 2,129 | -109.01348 | 6.745 | 298.15 | 1.179 | 12.504 | -3.728 |
w.Q.Mei.A | 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](CCC(N)=O)C(=O)N1C | 4 | 73 | 37 | 3,351 | 1,289 | -112.10232 | 22.392 | 298.15 | 0.562 | 11.916 | -3.553 |
Mev.P.MeG.MeA | CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)N1C | 4 | 56 | 26 | 1,040 | 12 | -81.95946 | 64.342 | 298.15 | 0.138 | 12.712 | -3.79 |
MeY.L.P.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 32 | 1,378 | 270 | -97.76225 | 30.137 | 298.15 | 0.775 | 10.826 | -3.228 |
n.W.G.MeF | CN1C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 68 | 38 | 751 | 371 | -111.15145 | 34.034 | 298.15 | 0.783 | 8.325 | -2.482 |
P.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 25 | 875 | 232 | -79.77605 | 16.703 | 298.15 | 0.828 | 10.683 | -3.185 |
C.n.C.G | NC(=O)C[C@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 43 | 24 | 447 | 425 | -76.95832 | 6.289 | 298.15 | 1.074 | 9.098 | -2.713 |
C.T.L.P | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 58 | 28 | 1,444 | 360 | -89.2767 | 35.444 | 298.15 | 0.918 | 11.087 | -3.305 |
Y.G.F.F | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 68 | 38 | 677 | 271 | -109.54763 | 18.979 | 298.15 | 0.818 | 10.174 | -3.034 |
W.I.N.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 74 | 38 | 1,664 | 597 | -116.16619 | 43.826 | 298.15 | 0.485 | 11.395 | -3.397 |
I.A.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 67 | 29 | 3,286 | 181 | -92.47415 | 45.372 | 298.15 | 0.459 | 13.845 | -4.128 |
MeC.A.Met.MeQ | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 61 | 30 | 1,823 | 274 | -96.77575 | 37.497 | 298.15 | 0.261 | 11.265 | -3.359 |
W.Q.p.p | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 69 | 37 | 477 | 474 | -110.08041 | 11.179 | 298.15 | 0.976 | 7.626 | -2.274 |
MeY.V.W.n | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 2,386 | 852 | -124.73169 | 34.27 | 298.15 | 0.725 | 11.502 | -3.429 |
L.P.w.P | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 71 | 36 | 1,449 | 651 | -106.75594 | 20.766 | 298.15 | 1.062 | 11.046 | -3.293 |
MeG.F.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 1,266 | 136 | -85.19524 | 26.37 | 298.15 | 0.113 | 12.346 | -3.681 |
C.P.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 2,963 | 1,260 | -101.00999 | 15.861 | 298.15 | 1.071 | 11.816 | -3.523 |
C.q.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 57 | 28 | 2,696 | 721 | -89.54759 | 20.968 | 298.15 | 0.755 | 11.482 | -3.423 |
p.A.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 54 | 26 | 1,709 | 328 | -82.04583 | 13.684 | 298.15 | 0.513 | 11.9 | -3.548 |
w.S.y.Mey | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 80 | 45 | 2,231 | 1,233 | -131.76668 | 5.608 | 298.15 | 1.011 | 12.672 | -3.778 |
MeG.L.A.P | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 935 | 48 | -78.79844 | 22.657 | 298.15 | 0.465 | 12.349 | -3.682 |
W.W.S.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 70 | 40 | 472 | 466 | -117.36108 | 37.485 | 298.15 | 1.419 | 6.706 | -1.999 |
P.F.G.S | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N1 | 4 | 52 | 28 | 143 | 93 | -85.07972 | 30.961 | 298.15 | 0.862 | 6.595 | -1.966 |
F.MeT.C.F | C[C@@H](O)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 68 | 36 | 2,316 | 747 | -107.39286 | 10.333 | 298.15 | 0.481 | 12.739 | -3.798 |
P.V.Q.MeT | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 31 | 1,782 | 226 | -98.86484 | 64.952 | 298.15 | 0.5 | 9.903 | -2.952 |
MeS.G.MeQ.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 60 | 29 | 2,769 | 587 | -93.52666 | 26.05 | 298.15 | 0.693 | 11.685 | -3.484 |
Mev.Y.C.Men | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 4 | 68 | 35 | 3,619 | 827 | -108.50881 | 19.71 | 298.15 | 0.632 | 13.232 | -3.945 |
MeN.W.MeL.MeV | CC(C)C[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 82 | 40 | 5,600 | 919 | -121.59707 | 45.502 | 298.15 | 0.582 | 13.988 | -4.171 |
W.C.W.MeA | C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 72 | 40 | 2,299 | 1,401 | -115.6458 | 12.011 | 298.15 | 1.016 | 11.747 | -3.502 |
F.Mes.p.V | CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,678 | 258 | -97.75425 | 23.532 | 298.15 | 0.647 | 12.509 | -3.73 |
C.Met.Mel.MeV | CC(C)C[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 69 | 31 | 4,358 | 859 | -99.77653 | 26.169 | 298.15 | 0.587 | 13.252 | -3.951 |
Y.L.W.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 2,114 | 1,008 | -115.07155 | 33.84 | 298.15 | 0.924 | 11.637 | -3.47 |
P.I.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 33 | 706 | 234 | -104.45899 | 23.975 | 298.15 | 0.526 | 8.964 | -2.673 |
Q.I.S.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 34 | 1,694 | 600 | -105.25569 | 44.93 | 298.15 | 0.702 | 9.686 | -2.888 |
I.L.W.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 37 | 5,678 | 2,236 | -112.01736 | 26.819 | 298.15 | 0.83 | 13.459 | -4.013 |
G.MeQ.MeS.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC1=O | 4 | 55 | 28 | 1,183 | 276 | -91.25892 | 33.155 | 298.15 | 0.502 | 10.424 | -3.108 |
MeC.I.S.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)N(C)C(=O)[C@H](CO)NC1=O | 4 | 58 | 28 | 3,410 | 913 | -90.3577 | 12.849 | 298.15 | 0.694 | 13.677 | -4.078 |
Y.L.MeV.MeV | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 78 | 36 | 4,401 | 750 | -111.43318 | 28.335 | 298.15 | 0.468 | 14.774 | -4.405 |
Q.c.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 955 | 564 | -102.38145 | 34.793 | 298.15 | 0.76 | 9.01 | -2.686 |
C.T.N.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 561 | 222 | -99.00404 | 30.134 | 298.15 | 0.856 | 8.811 | -2.627 |
Q.V.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 30 | 1,226 | 347 | -96.70015 | 71.078 | 298.15 | 0.307 | 9.631 | -2.872 |
A.MeI.Q.V | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1C | 4 | 65 | 30 | 2,067 | 220 | -95.80334 | 78.772 | 298.15 | 0.303 | 11.264 | -3.358 |
I.Meq.S.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 32 | 2,649 | 1,190 | -103.03091 | 32.25 | 298.15 | 0.346 | 11.57 | -3.45 |
T.G.i.T | CC[C@@H](C)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,085 | 184 | -84.77219 | 39.604 | 298.15 | 0.45 | 10.949 | -3.264 |
a.MeY.MeL.l | CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](C)NC1=O | 4 | 75 | 35 | 4,648 | 541 | -108.27605 | 45.263 | 298.15 | 0.529 | 13.272 | -3.957 |
Mev.P.L.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 68 | 30 | 3,928 | 253 | -94.63283 | 10.856 | 298.15 | 0.482 | 14.056 | -4.191 |
V.V.Mew.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 33 | 2,618 | 496 | -99.26854 | 25.491 | 298.15 | 0.317 | 12.525 | -3.734 |
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