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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
N.t.V.S | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 1,014 | 361 | -91.26694 | 49.496 | 298.15 | 0.666 | 9.577 | -2.855 |
T.i.V.Mew | CC[C@@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 76 | 37 | 4,357 | 1,485 | -112.84088 | 23.396 | 298.15 | 0.534 | 13.374 | -3.988 |
W.T.N.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 66 | 36 | 458 | 295 | -108.82605 | 47.014 | 298.15 | 0.985 | 6.983 | -2.082 |
S.N.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 994 | 404 | -94.43116 | 38.086 | 298.15 | 0.53 | 9.922 | -2.958 |
T.P.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 36 | 3,157 | 1,532 | -108.66169 | 13.568 | 298.15 | 0.804 | 12.888 | -3.843 |
P.N.MeG.L | CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 57 | 28 | 976 | 192 | -88.46445 | 45.229 | 298.15 | 0.647 | 10.139 | -3.023 |
C.I.F.L | CC[C@H](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 | 3,800 | 1,126 | -101.10708 | 11.339 | 298.15 | 0.832 | 14.228 | -4.242 |
T.T.C.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 32 | 1,562 | 567 | -100.64846 | 9.267 | 298.15 | 0.525 | 11.983 | -3.573 |
Q.Meq.S.C | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 59 | 31 | 438 | 247 | -100.10942 | 38.666 | 298.15 | 0.906 | 7.108 | -2.119 |
P.L.Y.S | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 1,743 | 624 | -101.82849 | 17.063 | 298.15 | 0.873 | 11.01 | -3.283 |
P.N.MeW.Meq | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 75 | 40 | 1,589 | 728 | -120.75101 | 28.049 | 298.15 | 0.849 | 9.737 | -2.903 |
L.G.Mew.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O | 4 | 70 | 36 | 1,388 | 643 | -108.93273 | 37.364 | 298.15 | 0.721 | 10.918 | -3.255 |
W.MeC.F.q | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 75 | 41 | 5,244 | 3,128 | -120.73367 | 5.703 | 298.15 | 1.236 | 13.392 | -3.993 |
MeL.W.Mec.G | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](CS)C(=O)NCC(=O)N1C | 4 | 67 | 34 | 3,907 | 1,175 | -102.5123 | 15.708 | 298.15 | 1.124 | 14.388 | -4.29 |
Q.W.MeY.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 89 | 50 | 2,701 | 1,998 | -144.19444 | 10.519 | 298.15 | 1.148 | 11.88 | -3.542 |
W.f.Men.f | CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]1CC(N)=O | 4 | 81 | 45 | 2,176 | 912 | -129.20781 | 8.772 | 298.15 | 0.97 | 13.018 | -3.881 |
G.S.V.N | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 48 | 25 | 369 | 123 | -80.86383 | 48.145 | 298.15 | 0.615 | 7.878 | -2.349 |
W.Q.P.Mey | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 43 | 2,713 | 1,627 | -126.89017 | 6.261 | 298.15 | 1.048 | 12.578 | -3.75 |
Q.L.V.Meq | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 72 | 34 | 1,456 | 413 | -108.63682 | 77.246 | 298.15 | 0.107 | 11.504 | -3.43 |
C.L.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 4,933 | 1,217 | -89.46426 | 2.825 | 298.15 | 1.158 | 15.33 | -4.571 |
V.W.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 36 | 2,996 | 1,230 | -107.76125 | 11.794 | 298.15 | 0.591 | 13.111 | -3.909 |
N.q.MeT.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 30 | 1,155 | 379 | -96.86297 | 44.934 | 298.15 | 0.391 | 9.205 | -2.744 |
V.Q.Mel.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 74 | 33 | 3,598 | 939 | -105.30172 | 31.841 | 298.15 | 0.471 | 12.7 | -3.786 |
V.P.MeQ.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 32 | 5,505 | 736 | -101.12874 | 7.962 | 298.15 | 0.968 | 15.092 | -4.5 |
S.MeY.L.P | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 68 | 34 | 2,103 | 526 | -104.99488 | 27.885 | 298.15 | 0.748 | 11.694 | -3.487 |
Meq.MeC.G.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CS)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 65 | 35 | 876 | 364 | -105.84331 | 24.389 | 298.15 | 0.588 | 8.904 | -2.655 |
s.S.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 53 | 29 | 712 | 460 | -90.23203 | 16.704 | 298.15 | 1.011 | 8.321 | -2.481 |
G.P.y.Meq | CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]1CCC(N)=O | 4 | 62 | 33 | 687 | 249 | -101.09163 | 23.422 | 298.15 | 0.802 | 8.771 | -2.615 |
F.T.Meq.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 35 | 1,985 | 461 | -109.3194 | 28.237 | 298.15 | 0.642 | 10.403 | -3.102 |
Mef.c.c.i | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 32 | 3,641 | 1,385 | -98.01603 | 7.08 | 298.15 | 0.649 | 13.572 | -4.046 |
a.W.W.S | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 39 | 1,237 | 890 | -113.29972 | 5.791 | 298.15 | 0.873 | 10.769 | -3.211 |
A.MeW.A.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 36 | 1,323 | 286 | -104.65769 | 16.99 | 298.15 | 0.3 | 12.412 | -3.701 |
MeT.Mew.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 83 | 42 | 5,451 | 1,590 | -124.5579 | 17.992 | 298.15 | 0.783 | 14.483 | -4.318 |
MeI.V.MeC.P | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 66 | 30 | 2,777 | 146 | -94.71029 | 45.137 | 298.15 | 0.335 | 12.865 | -3.836 |
S.Mei.S.l | 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](CO)C(=O)N1C | 4 | 63 | 29 | 2,949 | 779 | -94.26793 | 27.116 | 298.15 | 0.559 | 12.723 | -3.793 |
L.MeA.F.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O | 4 | 69 | 34 | 2,843 | 1,043 | -104.35523 | 18.295 | 298.15 | 0.557 | 12.663 | -3.776 |
Q.V.Q.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 61 | 31 | 396 | 154 | -100.03204 | 77.844 | 298.15 | 0.461 | 6.407 | -1.91 |
p.MeQ.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 4 | 64 | 31 | 1,876 | 624 | -98.85358 | 20.669 | 298.15 | 0.496 | 11.267 | -3.359 |
MeQ.F.V.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 42 | 3,356 | 1,568 | -123.81985 | 20.661 | 298.15 | 0.822 | 12.892 | -3.844 |
G.l.N.Q | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 57 | 29 | 1,543 | 794 | -92.79546 | 16.65 | 298.15 | 0.695 | 10.255 | -3.058 |
MeT.T.Mes.f | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 65 | 33 | 2,192 | 467 | -103.71818 | 40.769 | 298.15 | 0.4 | 12.474 | -3.719 |
A.W.Y.MeG | C[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 1,648 | 634 | -105.57014 | 30.718 | 298.15 | 0.944 | 11.248 | -3.354 |
n.Mel.C.MeL | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N1C | 4 | 69 | 32 | 3,043 | 425 | -102.21968 | 65.145 | 298.15 | 0.447 | 11.947 | -3.562 |
Y.MeT.Y.q | C[C@@H](O)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 76 | 41 | 3,830 | 1,656 | -125.1351 | 8.583 | 298.15 | 1.118 | 13.19 | -3.933 |
S.W.MeC.F | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CS | 4 | 69 | 38 | 1,778 | 1,073 | -111.96555 | 9.452 | 298.15 | 0.982 | 11.536 | -3.439 |
p.Mec.MeT.Meq | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CS)C(=O)N1C | 4 | 65 | 32 | 2,581 | 440 | -102.108 | 17.917 | 298.15 | 0.581 | 12.054 | -3.594 |
MeF.Men.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 34 | 1,369 | 229 | -104.51615 | 20.813 | 298.15 | 0.48 | 11.728 | -3.497 |
S.Mes.W.Mes | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CO | 4 | 63 | 34 | 1,630 | 782 | -105.12498 | 18.678 | 298.15 | 0.888 | 10.673 | -3.182 |
MeI.N.MeI.Y | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 79 | 38 | 4,542 | 450 | -117.93194 | 42.635 | 298.15 | 0.324 | 14.376 | -4.286 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 42 | 4,210 | 1,756 | -124.57181 | 20.578 | 298.15 | 0.812 | 12.549 | -3.741 |
C.MeQ.Y.MeQ | CN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 72 | 38 | 2,445 | 1,016 | -118.17513 | 26.728 | 298.15 | 1.094 | 11.226 | -3.347 |
Q.G.G.MeF | CN1C(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 54 | 29 | 226 | 69 | -88.51864 | 86.862 | 298.15 | 0.299 | 4.838 | -1.443 |
Mec.L.MeV.Mew | CC(C)C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 4 | 79 | 38 | 6,571 | 1,414 | -115.18021 | 31.807 | 298.15 | 0.641 | 14.049 | -4.189 |
L.I.Mef.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 78 | 37 | 3,792 | 1,423 | -113.85715 | 37.232 | 298.15 | 0.371 | 12.682 | -3.781 |
T.F.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 37 | 1,610 | 538 | -112.29332 | 28.337 | 298.15 | 0.7 | 11.604 | -3.46 |
i.F.Mev.s | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 33 | 2,090 | 179 | -101.9265 | 31.964 | 298.15 | 0.323 | 13.647 | -4.069 |
N.P.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 573 | 170 | -89.36113 | 49.73 | 298.15 | 0.665 | 7.978 | -2.379 |
c.T.MeT.C | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 53 | 27 | 2,045 | 841 | -88.09691 | 15.891 | 298.15 | 0.696 | 12.212 | -3.641 |
I.A.T.L | 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](C)NC1=O | 4 | 62 | 28 | 2,238 | 196 | -90.20922 | 29.553 | 298.15 | 0.446 | 13.514 | -4.029 |
C.I.A.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 1,983 | 425 | -91.60651 | 13.329 | 298.15 | 0.568 | 13.181 | -3.93 |
P.N.s.F | NC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC1=O | 4 | 59 | 32 | 163 | 97 | -97.91439 | 48.023 | 298.15 | 0.708 | 5.206 | -1.552 |
P.G.C.Q | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 4 | 49 | 26 | 50 | 49 | -82.20666 | 26.424 | 298.15 | 0.573 | 4.564 | -1.361 |
F.N.Y.Mey | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 44 | 2,437 | 1,012 | -129.62068 | 20.928 | 298.15 | 0.858 | 11.225 | -3.347 |
p.L.MeY.C | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 68 | 34 | 3,382 | 897 | -104.17742 | 4.119 | 298.15 | 0.798 | 14.748 | -4.397 |
L.Met.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 4 | 57 | 27 | 4,439 | 865 | -87.1167 | 8.33 | 298.15 | 0.713 | 14.081 | -4.198 |
Mec.Mew.t.Q | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 72 | 38 | 1,510 | 485 | -116.24751 | 38.995 | 298.15 | 0.594 | 10.001 | -2.982 |
T.c.Y.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)NC1=O | 4 | 60 | 33 | 1,640 | 1,070 | -103.07838 | 10.02 | 298.15 | 1.266 | 11.568 | -3.449 |
Q.s.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 30 | 2,322 | 895 | -96.70247 | 28.213 | 298.15 | 0.682 | 11.806 | -3.52 |
T.Y.S.MeS | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 1,302 | 453 | -101.46288 | 27.444 | 298.15 | 0.745 | 9.64 | -2.874 |
q.Mey.q.Mey | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 82 | 44 | 2,030 | 709 | -133.89763 | 29.068 | 298.15 | 0.516 | 10.978 | -3.273 |
I.Mes.t.N | 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](CO)N(C)C1=O | 4 | 61 | 30 | 2,034 | 700 | -97.59345 | 21.342 | 298.15 | 0.442 | 11.16 | -3.327 |
C.W.Men.T | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 36 | 3,103 | 1,877 | -109.90698 | 9.602 | 298.15 | 1.142 | 12.847 | -3.83 |
L.V.p.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,339 | 294 | -91.47153 | 32.507 | 298.15 | 0.329 | 12.401 | -3.697 |
S.F.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 618 | 124 | -89.26332 | 64.15 | 298.15 | 0.376 | 9.953 | -2.967 |
N.Y.L.MeA | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C1=O | 4 | 67 | 34 | 4,907 | 1,342 | -105.2669 | 16.759 | 298.15 | 0.965 | 13.665 | -4.074 |
Y.MeN.A.F | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 37 | 1,287 | 230 | -110.65945 | 38.074 | 298.15 | 0.585 | 10.568 | -3.151 |
MeI.F.P.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C | 4 | 66 | 32 | 2,219 | 240 | -96.84924 | 34.927 | 298.15 | 0.643 | 12.862 | -3.835 |
P.A.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 29 | 264 | 37 | -91.62876 | 35.316 | 298.15 | 0.168 | 9.104 | -2.714 |
MeT.q.V.MeT | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 67 | 32 | 1,578 | 192 | -103.93591 | 82.371 | 298.15 | 0.28 | 10.387 | -3.097 |
Y.I.MeL.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 79 | 38 | 7,097 | 3,265 | -117.93241 | 26.121 | 298.15 | 0.642 | 13.775 | -4.107 |
W.Mei.W.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 86 | 44 | 3,923 | 1,756 | -128.23487 | 24.716 | 298.15 | 0.737 | 13.846 | -4.128 |
F.Q.T.MeC | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 65 | 34 | 1,914 | 768 | -105.33326 | 23.97 | 298.15 | 0.765 | 11.142 | -3.322 |
A.C.l.W | CC(C)C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 2,670 | 1,205 | -99.35274 | 5.954 | 298.15 | 0.8 | 13.789 | -4.111 |
A.w.Mec.P | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 1,413 | 608 | -98.33614 | 17.713 | 298.15 | 0.857 | 10.674 | -3.183 |
A.A.A.n | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 4 | 44 | 23 | 371 | 38 | -73.63846 | 49.825 | 298.15 | 0.468 | 9.424 | -2.81 |
a.V.MeY.MeY | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 74 | 38 | 2,526 | 267 | -114.56658 | 16.717 | 298.15 | 0.413 | 13.984 | -4.169 |
MeI.a.MeI.W | CC[C@H](C)[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 37 | 4,961 | 921 | -111.93255 | 15.128 | 298.15 | 0.413 | 14.553 | -4.339 |
Mey.N.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 64 | 33 | 2,736 | 732 | -102.0969 | 9.027 | 298.15 | 0.637 | 12.954 | -3.862 |
C.A.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 26 | 1,606 | 242 | -83.05462 | 12.52 | 298.15 | 0.591 | 12.423 | -3.704 |
I.G.S.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 47 | 23 | 651 | 73 | -74.37231 | 43.325 | 298.15 | 0.507 | 9.832 | -2.931 |
L.Y.P.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 2,848 | 1,056 | -112.65308 | 23.899 | 298.15 | 0.933 | 12.108 | -3.61 |
MeF.C.G.P | CN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 55 | 29 | 437 | 128 | -87.42962 | 8.526 | 298.15 | 0.637 | 10.587 | -3.156 |
F.P.L.T | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 1,384 | 294 | -100.9206 | 28.987 | 298.15 | 0.611 | 11.557 | -3.446 |
A.C.Mes.W | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC1=O | 4 | 59 | 32 | 1,718 | 946 | -97.07778 | 11.151 | 298.15 | 0.885 | 11.688 | -3.485 |
N.Q.L.MeN | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 67 | 34 | 1,905 | 756 | -108.79267 | 23.998 | 298.15 | 0.512 | 10.862 | -3.238 |
T.T.Y.Meq | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 2,021 | 681 | -113.40187 | 25.235 | 298.15 | 0.403 | 10.398 | -3.1 |
Mei.N.W.MeG | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)CC(=O)N1C | 4 | 70 | 36 | 1,682 | 394 | -108.93142 | 30.268 | 298.15 | 0.291 | 11.413 | -3.403 |
L.Mei.Mev.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 82 | 34 | 8,222 | 383 | -108.29652 | 31.732 | 298.15 | 0.573 | 16.16 | -4.818 |
S.MeW.y.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)NC1=O | 4 | 78 | 41 | 2,854 | 1,166 | -122.29988 | 4.227 | 298.15 | 0.529 | 12.189 | -3.634 |
C.Mef.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC1=O | 4 | 74 | 38 | 4,741 | 2,056 | -113.73803 | 7.715 | 298.15 | 0.775 | 14.904 | -4.444 |
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