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.n.Y.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 61 | 32 | 1,699 | 522 | -98.93667 | 20.584 | 298.15 | 0.599 | 11.965 | -3.567 |
C.C.A.P | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 46 | 24 | 646 | 315 | -75.7895 | 20.206 | 298.15 | 1.125 | 9.129 | -2.722 |
p.Q.N.W | NC(=O)CC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 38 | 178 | 178 | -114.42486 | 34.601 | 298.15 | 0.676 | 4.373 | -1.304 |
L.C.F.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 31 | 3,450 | 1,299 | -94.85115 | 3.487 | 298.15 | 1.045 | 14.535 | -4.334 |
S.Mec.Mec.W | CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H]1CS | 4 | 63 | 34 | 2,318 | 1,296 | -103.48883 | 20.73 | 298.15 | 0.872 | 10.414 | -3.105 |
c.G.Mec.l | CC(C)C[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)CNC(=O)[C@@H](CS)NC1=O | 4 | 51 | 25 | 2,197 | 682 | -79.95909 | 11.478 | 298.15 | 0.853 | 12.903 | -3.847 |
w.L.W.V | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 43 | 3,255 | 1,902 | -125.07205 | 11.89 | 298.15 | 0.627 | 13.502 | -4.026 |
MeY.Mef.MeG.N | CN1CC(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 4 | 71 | 38 | 1,976 | 287 | -113.82383 | 29.336 | 298.15 | 0.465 | 11.914 | -3.552 |
P.G.L.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 1,099 | 387 | -94.59507 | 23.415 | 298.15 | 0.828 | 10.594 | -3.159 |
C.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 52 | 28 | 760 | 330 | -86.17118 | 19.937 | 298.15 | 0.849 | 9.606 | -2.864 |
a.n.MeC.T | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 52 | 27 | 1,426 | 290 | -87.27894 | 40.343 | 298.15 | 0.516 | 9.762 | -2.911 |
MeY.F.MeV.MeA | CC(C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 76 | 38 | 3,037 | 148 | -113.65976 | 35.454 | 298.15 | 0.286 | 14.131 | -4.213 |
q.q.Mey.V | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 74 | 38 | 2,295 | 1,136 | -118.09922 | 23.746 | 298.15 | 0.551 | 10.932 | -3.259 |
F.F.G.N | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 34 | 466 | 242 | -100.24198 | 20.243 | 298.15 | 0.996 | 9.263 | -2.762 |
W.P.T.f | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 72 | 39 | 726 | 362 | -114.05253 | 35.456 | 298.15 | 1.019 | 9.035 | -2.694 |
MeV.MeY.MeQ.F | CC(C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 83 | 42 | 4,079 | 680 | -126.48203 | 34.651 | 298.15 | 0.416 | 13.226 | -3.943 |
P.A.F.n | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 347 | 117 | -93.85029 | 39.531 | 298.15 | 0.537 | 7.202 | -2.147 |
V.Y.I.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 33 | 2,373 | 713 | -102.01862 | 15.952 | 298.15 | 0.6 | 13.491 | -4.022 |
Mel.W.c.p | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CS)C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 71 | 36 | 3,679 | 1,474 | -107.84088 | 19.038 | 298.15 | 0.9 | 12.261 | -3.656 |
p.T.T.Mew | C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 36 | 1,776 | 492 | -109.56634 | 29.081 | 298.15 | 0.646 | 11.158 | -3.327 |
V.V.G.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 46 | 22 | 307 | 20 | -70.30653 | 91.254 | 298.15 | 0.151 | 8.852 | -2.639 |
L.W.T.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 2,337 | 1,083 | -100.16902 | 7.999 | 298.15 | 0.616 | 13.13 | -3.915 |
S.y.Y.t | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 37 | 1,415 | 621 | -113.20512 | 12.996 | 298.15 | 0.933 | 11.046 | -3.293 |
I.F.W.p | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 2,347 | 1,167 | -116.31876 | 15.287 | 298.15 | 0.898 | 12.478 | -3.72 |
S.MeW.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 66 | 36 | 1,520 | 740 | -110.72689 | 22.37 | 298.15 | 0.924 | 10.435 | -3.111 |
Q.L.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 65 | 30 | 2,696 | 983 | -95.80306 | 40.888 | 298.15 | 0.433 | 11.609 | -3.461 |
V.Met.P.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 71 | 36 | 3,824 | 1,345 | -108.65911 | 4.426 | 298.15 | 0.645 | 14.09 | -4.201 |
Mel.Y.G.C | CC(C)C[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1C | 4 | 61 | 31 | 2,956 | 833 | -95.68316 | 7.296 | 298.15 | 0.761 | 14.219 | -4.239 |
MeI.I.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 74 | 32 | 4,465 | 767 | -102.87237 | 28.681 | 298.15 | 0.37 | 14.056 | -4.191 |
MeG.w.N.Y | CN1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O | 4 | 69 | 39 | 1,306 | 692 | -115.22812 | 17.389 | 298.15 | 1.12 | 10.79 | -3.217 |
F.I.Y.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 3,002 | 763 | -117.72582 | 12.401 | 298.15 | 0.319 | 13.467 | -4.015 |
MeT.Mei.Mei.Mec | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 75 | 33 | 5,175 | 466 | -106.10701 | 43.396 | 298.15 | 0.429 | 14.717 | -4.388 |
a.F.w.T | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 1,340 | 438 | -108.73102 | 16.064 | 298.15 | 0.755 | 11.899 | -3.548 |
W.T.Mes.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C1=O | 4 | 66 | 35 | 2,264 | 1,248 | -106.38791 | 19.462 | 298.15 | 1.063 | 11.178 | -3.333 |
i.MeQ.S.I | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 69 | 32 | 2,836 | 664 | -103.03215 | 34.665 | 298.15 | 0.383 | 12.115 | -3.612 |
Mew.MeS.Met.L | CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 77 | 38 | 5,955 | 1,848 | -116.8958 | 16.538 | 298.15 | 0.666 | 14.68 | -4.377 |
MeY.Y.F.MeA | C[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 78 | 42 | 2,486 | 316 | -123.12442 | 16.238 | 298.15 | 0.582 | 13.246 | -3.949 |
G.p.G.c | O=C1CNC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H](CS)N1 | 4 | 39 | 21 | 30 | 30 | -66.2077 | 19.697 | 298.15 | 0.395 | 4.552 | -1.357 |
N.I.P.t | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 1,544 | 421 | -95.69028 | 31.958 | 298.15 | 0.649 | 10.577 | -3.154 |
C.MeG.MeF.F | CN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C1=O | 4 | 64 | 34 | 1,315 | 198 | -100.16639 | 19.819 | 298.15 | 0.607 | 12.002 | -3.578 |
q.S.N.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 59 | 32 | 123 | 123 | -103.36222 | 67.105 | 298.15 | 0.728 | 3.232 | -0.964 |
A.A.C.N | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 24 | 662 | 258 | -76.87911 | 24.973 | 298.15 | 0.588 | 9.092 | -2.711 |
l.Q.C.W | CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 997 | 600 | -112.18548 | 22.444 | 298.15 | 0.679 | 9.609 | -2.865 |
P.Y.F.N | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 38 | 688 | 315 | -112.81883 | 27.101 | 298.15 | 0.779 | 7.957 | -2.372 |
MeY.Meq.C.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 72 | 37 | 2,403 | 366 | -115.74489 | 61.598 | 298.15 | 0.24 | 11.026 | -3.287 |
L.V.A.W | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 34 | 3,172 | 1,040 | -102.44031 | 11.519 | 298.15 | 0.603 | 13.957 | -4.161 |
P.V.G.Q | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 54 | 27 | 490 | 98 | -85.29577 | 76.256 | 298.15 | 0.483 | 6.522 | -1.945 |
G.A.G.G | C[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC1=O | 4 | 31 | 17 | 11 | 4 | -54.47003 | 98.094 | 298.15 | 0.046 | 2.375 | -0.708 |
Y.Mes.V.Q | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 68 | 35 | 3,312 | 1,144 | -109.33109 | 21.425 | 298.15 | 0.968 | 12.253 | -3.653 |
N.MeQ.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 72 | 34 | 1,988 | 632 | -108.63188 | 39.054 | 298.15 | 0.237 | 12.49 | -3.724 |
L.Mes.p.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)N(C)C1=O | 4 | 58 | 28 | 2,080 | 458 | -89.27972 | 24.482 | 298.15 | 0.851 | 11.957 | -3.565 |
F.P.W.W | O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 82 | 46 | 1,271 | 1,024 | -129.44824 | 6.185 | 298.15 | 1.202 | 10.935 | -3.26 |
A.W.L.MeF | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 76 | 39 | 3,845 | 1,190 | -114.15814 | 11.391 | 298.15 | 0.684 | 14.492 | -4.321 |
W.N.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 67 | 35 | 1,702 | 747 | -105.76455 | 22.904 | 298.15 | 0.834 | 11.861 | -3.536 |
C.MeL.L.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 72 | 33 | 3,626 | 753 | -105.38453 | 29.66 | 298.15 | 0.376 | 12.974 | -3.868 |
I.MeF.W.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 83 | 43 | 3,547 | 2,024 | -126.9852 | 20.173 | 298.15 | 0.78 | 12.674 | -3.779 |
Q.G.L.W | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 1,975 | 1,215 | -105.76681 | 10.208 | 298.15 | 0.65 | 11.076 | -3.302 |
Y.s.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 35 | 1,153 | 525 | -105.96885 | 20.441 | 298.15 | 0.609 | 10.422 | -3.107 |
G.I.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O | 4 | 52 | 24 | 1,064 | 92 | -76.63892 | 31.083 | 298.15 | 0.511 | 11.593 | -3.457 |
F.G.Q.F | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 35 | 794 | 434 | -103.41073 | 32.365 | 298.15 | 1.244 | 9.164 | -2.732 |
C.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 68 | 30 | 4,096 | 782 | -95.71821 | 18.644 | 298.15 | 0.801 | 14.308 | -4.266 |
C.C.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 810 | 756 | -86.53838 | 7.685 | 298.15 | 0.773 | 7.689 | -2.292 |
V.V.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 36 | 2,328 | 543 | -108.77495 | 45.595 | 298.15 | 0.461 | 12.801 | -3.817 |
F.q.L.c | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)NC1=O | 4 | 67 | 34 | 3,808 | 1,945 | -104.44135 | 9.372 | 298.15 | 0.962 | 12.862 | -3.835 |
Mes.N.MeG.P | CN1CC(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C1=O | 4 | 52 | 27 | 694 | 169 | -86.18493 | 39.778 | 298.15 | 0.618 | 8.268 | -2.465 |
a.I.L.Meq | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 31 | 6,280 | 2,118 | -98.96374 | 16.329 | 298.15 | 0.838 | 14.052 | -4.19 |
T.N.p.i | CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,429 | 454 | -95.69238 | 33.418 | 298.15 | 0.656 | 10.768 | -3.211 |
S.P.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 728 | 210 | -83.7607 | 22.598 | 298.15 | 0.668 | 9.559 | -2.85 |
L.N.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 38 | 2,238 | 1,075 | -115.2658 | 25.402 | 298.15 | 0.431 | 12.895 | -3.845 |
C.G.P.A | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 42 | 22 | 149 | 61 | -69.37501 | 16.791 | 298.15 | 0.337 | 6.859 | -2.045 |
F.MeY.Q.G | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 68 | 37 | 2,189 | 893 | -110.65333 | 10.361 | 298.15 | 1.112 | 12.596 | -3.755 |
I.Y.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 76 | 37 | 4,294 | 1,594 | -114.76713 | 30.61 | 298.15 | 0.574 | 12.121 | -3.614 |
Q.T.Met.f | C[C@H](O)[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 68 | 35 | 3,197 | 961 | -109.32395 | 22.454 | 298.15 | 0.708 | 11.795 | -3.517 |
V.S.a.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 697 | 61 | -81.60775 | 83.756 | 298.15 | 0.253 | 9.361 | -2.791 |
F.Y.Met.MeF | C[C@H](O)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 43 | 3,191 | 383 | -126.28203 | 52.276 | 298.15 | 0.546 | 11.713 | -3.492 |
N.P.Q.l | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 32 | 1,524 | 670 | -101.29376 | 20.935 | 298.15 | 0.771 | 10.051 | -2.997 |
C.Mey.Y.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 67 | 37 | 1,868 | 900 | -112.37953 | 8.12 | 298.15 | 0.662 | 11.076 | -3.302 |
V.P.F.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 29 | 391 | 88 | -87.35057 | 44.456 | 298.15 | 0.683 | 9.637 | -2.873 |
P.P.Y.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 60 | 32 | 643 | 466 | -96.83201 | 8.136 | 298.15 | 0.893 | 9.354 | -2.789 |
V.Q.A.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 63 | 32 | 1,400 | 401 | -98.0249 | 44.623 | 298.15 | 0.572 | 10.636 | -3.171 |
a.A.G.W | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 51 | 28 | 208 | 65 | -83.44128 | 18.973 | 298.15 | 0.554 | 9.523 | -2.839 |
Y.G.F.P | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1 | 4 | 62 | 34 | 213 | 100 | -99.98233 | 23.287 | 298.15 | 0.748 | 8.154 | -2.431 |
C.Q.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 1,745 | 940 | -108.51469 | 21.247 | 298.15 | 0.979 | 10.925 | -3.257 |
P.l.Men.Men | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 67 | 33 | 1,372 | 104 | -104.45331 | 31.232 | 298.15 | 0.667 | 12.319 | -3.673 |
C.C.W.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 35 | 630 | 603 | -105.92524 | 10.675 | 298.15 | 0.86 | 7.327 | -2.185 |
C.P.W.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 63 | 34 | 867 | 580 | -102.40847 | 10.769 | 298.15 | 1.014 | 10.008 | -2.984 |
A.C.s.V | CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 48 | 24 | 963 | 209 | -77.61899 | 28.071 | 298.15 | 0.462 | 10.021 | -2.988 |
P.Q.V.P | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 61 | 30 | 693 | 208 | -93.78576 | 43.425 | 298.15 | 0.655 | 8.216 | -2.45 |
Q.Meq.V.MeI | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 75 | 35 | 1,599 | 195 | -111.80275 | 58.002 | 298.15 | 0.343 | 12.076 | -3.6 |
MeT.T.P.G | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 52 | 26 | 1,393 | 253 | -83.75948 | 26.979 | 298.15 | 0.643 | 11.298 | -3.368 |
MeF.f.p.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 71 | 37 | 490 | 128 | -107.56563 | 20.507 | 298.15 | 0.504 | 9.773 | -2.914 |
W.N.N.MeC | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1CS | 4 | 66 | 37 | 911 | 628 | -112.33935 | 35.651 | 298.15 | 1.122 | 7.993 | -2.383 |
V.I.S.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 60 | 28 | 2,065 | 541 | -89.19477 | 23.127 | 298.15 | 0.616 | 12.33 | -3.676 |
W.S.f.Mef | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccccc1 | 4 | 78 | 43 | 1,501 | 718 | -123.60888 | 20.785 | 298.15 | 0.972 | 10.948 | -3.264 |
I.t.W.Y | 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@H](C)O)NC1=O | 4 | 78 | 41 | 3,549 | 1,746 | -122.30415 | 7.746 | 298.15 | 0.773 | 13.519 | -4.031 |
Mey.P.G.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 59 | 32 | 743 | 278 | -97.92321 | 19.261 | 298.15 | 0.794 | 9.492 | -2.83 |
T.I.G.A | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 50 | 24 | 609 | 50 | -77.54127 | 45.518 | 298.15 | 0.376 | 11.021 | -3.286 |
Y.V.C.Q | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 2,169 | 1,019 | -105.34791 | 21.683 | 298.15 | 0.726 | 10.404 | -3.102 |
Mey.W.F.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 89 | 50 | 3,179 | 1,739 | -142.58972 | 7.079 | 298.15 | 1.137 | 13.192 | -3.933 |
G.W.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 32 | 952 | 539 | -96.99906 | 16.416 | 298.15 | 0.839 | 10.765 | -3.21 |
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