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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
l.i.n.T | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 3,388 | 1,012 | -99.86949 | 25.647 | 298.15 | 0.67 | 13.495 | -4.024 |
Y.G.Mef.S | CN1C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 4 | 62 | 34 | 620 | 161 | -101.88818 | 26.359 | 298.15 | 0.547 | 9.521 | -2.839 |
Meq.Q.Mes.s | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CO)NC(=O)[C@H]1CO | 4 | 62 | 32 | 727 | 332 | -104.09167 | 25.948 | 298.15 | 0.408 | 8.412 | -2.508 |
V.G.G.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N1C | 4 | 52 | 24 | 947 | 38 | -76.63743 | 71.026 | 298.15 | 0.333 | 11.321 | -3.375 |
MeL.Met.Y.F | CC(C)C[C@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 80 | 40 | 4,617 | 935 | -120.89272 | 25.537 | 298.15 | 0.791 | 14.926 | -4.45 |
Q.T.Y.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 1,149 | 710 | -115.83283 | 33.781 | 298.15 | 1.003 | 9.077 | -2.706 |
Mey.S.W.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 80 | 45 | 2,386 | 1,526 | -131.76329 | 15.696 | 298.15 | 1.093 | 11.901 | -3.548 |
MeF.l.S.S | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 32 | 1,751 | 458 | -99.65484 | 42.424 | 298.15 | 0.599 | 10.77 | -3.211 |
Mei.A.p.MeL | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 4 | 68 | 30 | 3,555 | 115 | -94.62729 | 11.042 | 298.15 | 0.215 | 15.217 | -4.537 |
S.G.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 52 | 29 | 365 | 246 | -87.49884 | 17.404 | 298.15 | 0.685 | 7.954 | -2.371 |
N.L.T.Mes | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 2,442 | 874 | -97.5961 | 14.257 | 298.15 | 0.483 | 12.433 | -3.707 |
Meq.G.Meq.A | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 57 | 29 | 2,343 | 549 | -92.79478 | 54.287 | 298.15 | 0.877 | 10.383 | -3.096 |
G.V.F.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 28 | 535 | 123 | -86.09149 | 53.165 | 298.15 | 0.519 | 8.735 | -2.604 |
Y.V.F.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 1,090 | 268 | -111.39633 | 29.022 | 298.15 | 0.469 | 11.585 | -3.454 |
F.G.Q.W | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 38 | 934 | 763 | -111.15274 | 9.225 | 298.15 | 0.969 | 9.36 | -2.791 |
MeQ.L.N.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 73 | 36 | 3,845 | 1,110 | -115.1262 | 33.949 | 298.15 | 0.638 | 11.753 | -3.504 |
P.I.N.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 54 | 27 | 566 | 192 | -85.28957 | 23.379 | 298.15 | 0.643 | 9.41 | -2.806 |
c.MeW.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 3,439 | 1,104 | -102.51463 | 12.811 | 298.15 | 0.574 | 14.293 | -4.261 |
P.Y.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 65 | 34 | 951 | 319 | -104.26051 | 34.367 | 298.15 | 0.563 | 9.634 | -2.872 |
L.T.MeQ.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 31 | 2,295 | 779 | -99.94629 | 28.598 | 298.15 | 0.639 | 11.745 | -3.502 |
MeG.A.G.Y | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 48 | 26 | 229 | 61 | -79.77112 | 37.822 | 298.15 | 0.197 | 8.721 | -2.6 |
S.V.I.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 27 | 1,237 | 260 | -87.93266 | 46.479 | 298.15 | 0.387 | 10.138 | -3.022 |
Q.G.T.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 27 | 206 | 77 | -88.10387 | 37.151 | 298.15 | 0.34 | 7.472 | -2.228 |
G.C.C.N | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 43 | 24 | 407 | 394 | -76.95624 | 14.389 | 298.15 | 1.016 | 7.257 | -2.164 |
F.T.q.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 72 | 39 | 2,403 | 1,189 | -117.88999 | 11.586 | 298.15 | 1.028 | 12.09 | -3.605 |
V.L.V.n | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 30 | 2,671 | 637 | -95.80763 | 48.988 | 298.15 | 0.403 | 12.292 | -3.665 |
V.F.MeL.T | CC(C)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](Cc2ccccc2)C(=O)N1C | 4 | 72 | 34 | 3,590 | 574 | -105.09589 | 33.231 | 298.15 | 0.302 | 13.808 | -4.117 |
MeW.Mev.Mev.f | CC(C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 85 | 42 | 4,684 | 387 | -123.65567 | 21.512 | 298.15 | 0.36 | 15.716 | -4.686 |
Mew.I.P.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 76 | 37 | 4,108 | 1,053 | -110.92602 | 25.918 | 298.15 | 0.578 | 13.796 | -4.113 |
T.Mey.Mec.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 59 | 31 | 2,391 | 673 | -96.57855 | 22.328 | 298.15 | 0.732 | 12.6 | -3.757 |
L.N.i.I | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 71 | 32 | 4,362 | 1,850 | -102.13696 | 27.261 | 298.15 | 0.57 | 13.556 | -4.042 |
G.I.C.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 47 | 23 | 970 | 119 | -73.55087 | 13.55 | 298.15 | 0.477 | 11.31 | -3.372 |
A.Mew.T.f | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 71 | 38 | 2,676 | 742 | -111.89387 | 17.118 | 298.15 | 0.626 | 12.881 | -3.84 |
A.Y.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 69 | 33 | 4,165 | 771 | -101.93978 | 3.537 | 298.15 | 0.486 | 14.958 | -4.46 |
T.t.W.A | 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 | 62 | 33 | 1,621 | 620 | -101.0724 | 26.029 | 298.15 | 0.673 | 11.399 | -3.399 |
MeG.L.Y.a | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 30 | 2,312 | 421 | -92.43883 | 17.937 | 298.15 | 0.507 | 13.635 | -4.065 |
f.i.Mev.Mev | CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 77 | 35 | 3,957 | 433 | -107.35422 | 40.908 | 298.15 | 0.334 | 14.487 | -4.319 |
C.G.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 48 | 25 | 434 | 167 | -80.04735 | 37.871 | 298.15 | 0.632 | 8.177 | -2.438 |
S.N.Mev.W | CC(C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 68 | 36 | 875 | 409 | -109.83023 | 38.817 | 298.15 | 0.5 | 9.868 | -2.942 |
W.C.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 36 | 183 | 182 | -108.01157 | 47.07 | 298.15 | 0.878 | 4.44 | -1.324 |
L.V.y.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 33 | 2,411 | 702 | -102.83913 | 18.666 | 298.15 | 0.538 | 12.08 | -3.602 |
MeL.Mec.MeQ.G | CC(C)C[C@H]1C(=O)N(C)[C@H](CS)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 63 | 30 | 3,734 | 564 | -95.87733 | 18.771 | 298.15 | 0.541 | 12.134 | -3.618 |
I.C.Q.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 28 | 1,925 | 563 | -89.54839 | 36.102 | 298.15 | 0.701 | 9.881 | -2.946 |
Y.Men.G.MeC | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)CNC(=O)[C@H]1CC(N)=O | 4 | 59 | 32 | 2,081 | 752 | -99.00543 | 14.823 | 298.15 | 1.004 | 12.787 | -3.812 |
I.MeI.p.C | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C1=O | 4 | 66 | 30 | 2,887 | 766 | -94.70269 | 20.014 | 298.15 | 0.863 | 12.975 | -3.868 |
C.Y.P.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 66 | 36 | 898 | 504 | -106.39792 | 17.733 | 298.15 | 1.048 | 9.702 | -2.893 |
F.A.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 28 | 952 | 141 | -85.19464 | 25.973 | 298.15 | 0.396 | 11.475 | -3.421 |
Q.S.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 57 | 28 | 799 | 262 | -90.36951 | 43.508 | 298.15 | 0.409 | 9.071 | -2.705 |
V.MeW.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 84 | 39 | 6,986 | 1,491 | -118.27222 | 6.77 | 298.15 | 0.563 | 15.432 | -4.601 |
f.C.c.Y | O=C1N[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 63 | 35 | 1,485 | 803 | -104.32109 | 1.952 | 298.15 | 0.889 | 12.984 | -3.871 |
Men.MeN.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 73 | 37 | 4,174 | 372 | -114.01839 | 45.074 | 298.15 | 0.669 | 13.493 | -4.023 |
V.MeN.P.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 64 | 32 | 1,727 | 452 | -101.28785 | 35.616 | 298.15 | 0.686 | 10.489 | -3.127 |
MeI.Q.W.MeG | CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N1C | 4 | 73 | 37 | 3,466 | 1,209 | -112.09954 | 13.483 | 298.15 | 0.657 | 13.603 | -4.056 |
MeS.I.G.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 57 | 28 | 889 | 226 | -90.36574 | 41.312 | 298.15 | 0.417 | 9.548 | -2.847 |
L.Q.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 69 | 32 | 2,921 | 820 | -101.12867 | 20.427 | 298.15 | 0.377 | 11.977 | -3.571 |
S.N.i.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)CC)NC1=O | 4 | 63 | 30 | 2,296 | 1,016 | -96.69552 | 29.826 | 298.15 | 0.488 | 11.991 | -3.575 |
I.Q.i.L | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 33 | 4,702 | 1,634 | -105.30567 | 58.133 | 298.15 | 0.329 | 13.208 | -3.938 |
T.MeV.T.G | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 54 | 26 | 1,161 | 75 | -84.77301 | 79.768 | 298.15 | 0.284 | 11.159 | -3.327 |
T.l.S.S | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,105 | 349 | -88.83487 | 31.418 | 298.15 | 0.479 | 10.298 | -3.07 |
Mei.Met.Q.F | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 76 | 37 | 4,120 | 878 | -114.75109 | 17.214 | 298.15 | 0.469 | 13.73 | -4.094 |
N.Y.W.MeQ | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 4 | 79 | 44 | 1,034 | 665 | -131.22749 | 14.798 | 298.15 | 0.807 | 10.059 | -2.999 |
A.F.Y.N | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 36 | 1,675 | 774 | -107.48606 | 9.62 | 298.15 | 0.806 | 12.285 | -3.663 |
A.l.C.l | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 27 | 3,552 | 667 | -86.22699 | 7.615 | 298.15 | 0.803 | 14.978 | -4.466 |
MeW.N.MeY.N | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 79 | 44 | 1,312 | 531 | -131.22994 | 18.238 | 298.15 | 0.374 | 10.375 | -3.093 |
V.L.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 32 | 5,453 | 1,746 | -102.13868 | 36.892 | 298.15 | 0.494 | 12.438 | -3.708 |
f.MeA.s.Y | C[C@H]1C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C | 4 | 65 | 35 | 1,616 | 371 | -105.05861 | 11.709 | 298.15 | 0.465 | 12.366 | -3.687 |
Mey.V.A.l | CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 33 | 2,958 | 406 | -101.94074 | 20.177 | 298.15 | 0.331 | 14.248 | -4.248 |
V.C.n.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 28 | 1,376 | 298 | -89.55187 | 24.567 | 298.15 | 0.72 | 11.424 | -3.406 |
L.V.G.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 30 | 1,607 | 297 | -91.52986 | 24.491 | 298.15 | 0.387 | 12.638 | -3.768 |
T.Y.Y.MeN | C[C@@H](O)[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)NC1=O | 4 | 73 | 40 | 2,035 | 871 | -121.9653 | 30.184 | 298.15 | 0.64 | 11.443 | -3.412 |
F.l.G.Q | CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 63 | 32 | 2,061 | 973 | -98.02071 | 6.189 | 298.15 | 0.816 | 12.831 | -3.825 |
MeC.MeT.n.V | CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 30 | 1,071 | 158 | -96.77946 | 43.984 | 298.15 | 0.253 | 11.421 | -3.405 |
T.W.MeA.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 34 | 1,559 | 374 | -102.33112 | 20.665 | 298.15 | 0.81 | 12.244 | -3.651 |
T.I.C.L | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 2,423 | 702 | -93.45256 | 12.703 | 298.15 | 0.7 | 13.502 | -4.026 |
I.F.a.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 951 | 183 | -92.42755 | 39.65 | 298.15 | 0.507 | 11.181 | -3.334 |
MeL.G.Met.V | CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1C | 4 | 62 | 28 | 3,688 | 274 | -90.2036 | 23.402 | 298.15 | 0.378 | 14.424 | -4.3 |
N.y.A.C | C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 705 | 354 | -95.84769 | 28.897 | 298.15 | 0.864 | 8.903 | -2.654 |
Y.a.W.W | C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 45 | 1,397 | 806 | -128.20529 | 21.842 | 298.15 | 1.149 | 10.429 | -3.109 |
V.A.V.MeN | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 28 | 1,960 | 167 | -89.46895 | 67.807 | 298.15 | 0.347 | 11.974 | -3.57 |
F.MeN.P.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 68 | 35 | 1,297 | 135 | -107.4169 | 36.327 | 298.15 | 0.415 | 11.285 | -3.365 |
Mev.Q.N.Mew | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 77 | 40 | 1,887 | 716 | -121.75864 | 30.706 | 298.15 | 0.404 | 11.69 | -3.485 |
i.A.q.Q | CC[C@@H](C)[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 63 | 31 | 770 | 171 | -99.14208 | 37.296 | 298.15 | 0.296 | 9.497 | -2.832 |
V.A.Y.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 58 | 30 | 812 | 265 | -93.33725 | 28.328 | 298.15 | 0.387 | 9.94 | -2.964 |
Q.L.T.n | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 2,986 | 1,263 | -103.2004 | 26.044 | 298.15 | 0.745 | 11.215 | -3.344 |
w.w.y.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 48 | 2,895 | 1,655 | -137.70453 | 27.268 | 298.15 | 0.931 | 11.204 | -3.34 |
L.C.L.F | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 5,497 | 1,624 | -101.10796 | 6.257 | 298.15 | 0.979 | 15.256 | -4.549 |
P.I.S.MeY | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 4 | 68 | 34 | 2,623 | 634 | -104.98467 | 33.679 | 298.15 | 0.595 | 11.379 | -3.393 |
f.A.S.F | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 33 | 460 | 157 | -97.81584 | 36.091 | 298.15 | 0.443 | 8.443 | -2.517 |
Q.A.N.S | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 52 | 28 | 146 | 70 | -90.52952 | 64.673 | 298.15 | 0.48 | 4.658 | -1.389 |
C.Q.A.MeV | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1C | 4 | 57 | 28 | 1,399 | 247 | -89.54955 | 72.686 | 298.15 | 0.354 | 8.938 | -2.665 |
MeG.Mev.I.T | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 28 | 2,404 | 128 | -90.20762 | 49.229 | 298.15 | 0.281 | 13.774 | -4.107 |
V.C.Mef.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C | 4 | 72 | 34 | 4,291 | 597 | -104.27039 | 25.234 | 298.15 | 0.425 | 13.596 | -4.054 |
P.W.V.P | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 35 | 472 | 167 | -103.58318 | 21.881 | 298.15 | 0.576 | 9.314 | -2.777 |
N.I.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 1,043 | 405 | -102.08444 | 35.408 | 298.15 | 0.758 | 10.342 | -3.083 |
N.Q.Y.P | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 563 | 406 | -110.75887 | 17.427 | 298.15 | 0.766 | 7.415 | -2.211 |
P.T.G.t | C[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 25 | 294 | 74 | -80.59752 | 57.877 | 298.15 | 0.507 | 7.153 | -2.133 |
MeA.F.a.a | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | 4 | 53 | 27 | 579 | 28 | -82.02674 | 61.894 | 298.15 | 0.291 | 11.74 | -3.5 |
F.T.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 32 | 913 | 330 | -98.65242 | 27.61 | 298.15 | 0.736 | 10.636 | -3.171 |
V.s.p.Mef | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NC1=O | 4 | 64 | 32 | 1,462 | 220 | -97.74997 | 30.243 | 298.15 | 0.564 | 11.488 | -3.425 |
Mef.Mes.W.Met | C[C@H](O)[C@@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 41 | 4,622 | 1,274 | -122.28152 | 28.732 | 298.15 | 0.664 | 13.938 | -4.156 |
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