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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
MeV.i.MeN.G | CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 62 | 29 | 3,071 | 102 | -92.63325 | 27.214 | 298.15 | 0.355 | 13.566 | -4.045 |
Mes.Mef.A.F | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 2,059 | 229 | -104.14713 | 20.919 | 298.15 | 0.415 | 13.176 | -3.928 |
I.F.Y.MeN | CC[C@H](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 | 77 | 40 | 4,580 | 1,736 | -120.15113 | 14.327 | 298.15 | 0.73 | 13.908 | -4.147 |
L.P.f.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 4 | 67 | 33 | 1,066 | 162 | -99.01776 | 33.513 | 298.15 | 0.89 | 10.781 | -3.214 |
y.MeN.i.MeN | CC[C@@H](C)[C@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 74 | 38 | 4,584 | 1,273 | -118.09444 | 12.709 | 298.15 | 0.925 | 13.666 | -4.075 |
Mef.S.f.A | C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 64 | 34 | 1,118 | 212 | -100.9809 | 40.331 | 298.15 | 0.443 | 11.278 | -3.362 |
Q.MeW.F.P | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 78 | 42 | 466 | 211 | -122.81763 | 52.416 | 298.15 | 0.608 | 6.879 | -2.051 |
i.I.S.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 60 | 28 | 1,728 | 521 | -91.10094 | 26.195 | 298.15 | 0.533 | 11.258 | -3.356 |
P.Meq.Y.Meq | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1CCC(N)=O | 4 | 75 | 39 | 2,317 | 962 | -120.25324 | 48.899 | 298.15 | 0.677 | 9.319 | -2.779 |
N.f.Y.Y | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 76 | 43 | 1,079 | 672 | -126.45629 | 33.146 | 298.15 | 0.916 | 9.13 | -2.722 |
C.Mew.I.n | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 71 | 37 | 3,953 | 1,915 | -112.17952 | 6.924 | 298.15 | 0.709 | 13.628 | -4.063 |
G.T.Mel.G | CC(C)C[C@@H]1C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 50 | 24 | 1,197 | 91 | -77.53535 | 25.518 | 298.15 | 0.446 | 12.205 | -3.639 |
S.C.L.MeW | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 2,906 | 1,502 | -106.57741 | 18.469 | 298.15 | 0.941 | 12.456 | -3.714 |
T.V.Mey.Mef | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 77 | 39 | 3,390 | 476 | -117.72523 | 28.279 | 298.15 | 0.421 | 13.372 | -3.987 |
A.MeQ.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](C)NC1=O | 4 | 59 | 28 | 2,877 | 437 | -89.46727 | 17.344 | 298.15 | 0.626 | 13.644 | -4.068 |
A.W.G.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 52 | 29 | 317 | 216 | -87.49938 | 24.894 | 298.15 | 0.686 | 7.246 | -2.16 |
q.I.Y.MeQ | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 39 | 3,189 | 1,859 | -121.26494 | 37.893 | 298.15 | 0.92 | 11.237 | -3.35 |
G.I.c.V | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CS)NC1=O | 4 | 53 | 25 | 1,601 | 289 | -79.88939 | 28.709 | 298.15 | 0.623 | 11.626 | -3.466 |
MeG.V.p.G | CC(C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H]2CCCN2C1=O | 4 | 47 | 23 | 200 | 12 | -72.46703 | 79.005 | 298.15 | 0.291 | 7.916 | -2.36 |
p.C.MeF.a | C[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H]2CCCN2C1=O | 4 | 58 | 30 | 665 | 114 | -90.60313 | 41.179 | 298.15 | 0.689 | 9.812 | -2.925 |
Q.P.W.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 76 | 42 | 639 | 475 | -123.72927 | 18.537 | 298.15 | 0.968 | 7.969 | -2.376 |
MeA.Q.w.w | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 78 | 43 | 1,454 | 792 | -125.23077 | 19.203 | 298.15 | 1.075 | 11.247 | -3.353 |
Mec.W.n.Q | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1CS | 4 | 69 | 38 | 695 | 466 | -115.51221 | 19.675 | 298.15 | 0.679 | 7.688 | -2.292 |
L.P.q.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCC(N)=O)C(=O)N1C | 4 | 72 | 33 | 4,427 | 1,104 | -104.29465 | 60.36 | 298.15 | 0.552 | 11.654 | -3.475 |
Y.G.G.MeY | CN1C(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 59 | 33 | 627 | 237 | -98.73265 | 23.659 | 298.15 | 0.738 | 10.102 | -3.012 |
p.W.W.q | NC(=O)CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C1=O | 4 | 79 | 44 | 1,350 | 1,337 | -127.39221 | 5.741 | 298.15 | 1.386 | 10.323 | -3.078 |
W.V.MeG.I | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 3,855 | 1,355 | -102.4367 | 15.747 | 298.15 | 0.507 | 13.708 | -4.087 |
Y.I.Mef.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 77 | 39 | 4,639 | 1,022 | -116.90358 | 33.832 | 298.15 | 0.749 | 13.237 | -3.947 |
MeT.MeT.MeL.f | CC(C)C[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 76 | 36 | 3,961 | 400 | -112.32106 | 47.993 | 298.15 | 0.464 | 14.112 | -4.208 |
y.C.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 2,710 | 1,272 | -114.65226 | 4.738 | 298.15 | 0.842 | 14.12 | -4.21 |
Men.Men.S.P | CN1C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H]1CC(N)=O | 4 | 59 | 31 | 894 | 225 | -99.02287 | 31.754 | 298.15 | 0.893 | 9.637 | -2.873 |
N.F.Mel.MeS | CC(C)C[C@@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 70 | 35 | 4,674 | 1,027 | -108.41507 | 16.217 | 298.15 | 0.529 | 12.99 | -3.873 |
W.Y.N.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 41 | 1,455 | 999 | -122.46374 | 10.365 | 298.15 | 0.986 | 11.003 | -3.28 |
A.V.Mes.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)N(C)C1=O | 4 | 61 | 31 | 2,184 | 620 | -96.50188 | 28.214 | 298.15 | 0.46 | 12.281 | -3.662 |
MeL.A.N.N | CC(C)C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 60 | 30 | 2,293 | 597 | -95.96147 | 20.127 | 298.15 | 0.713 | 12.121 | -3.614 |
T.S.a.Mec | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C1=O | 4 | 49 | 25 | 1,331 | 333 | -81.68018 | 27.683 | 298.15 | 0.481 | 10.104 | -3.012 |
P.w.MeN.Met | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 38 | 2,214 | 755 | -115.15315 | 22.309 | 298.15 | 0.785 | 12.08 | -3.602 |
C.P.S.C | O=C1N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H]1CS | 4 | 47 | 25 | 550 | 535 | -79.84869 | 9.954 | 298.15 | 0.98 | 7.869 | -2.346 |
L.Y.q.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 40 | 3,483 | 1,824 | -120.15838 | 20.43 | 298.15 | 0.904 | 12.488 | -3.723 |
Y.N.I.MeL | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 76 | 37 | 4,834 | 2,142 | -114.76533 | 25.849 | 298.15 | 0.673 | 12.673 | -3.778 |
A.T.N.n | C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 28 | 429 | 126 | -90.5343 | 88.984 | 298.15 | 0.304 | 5.617 | -1.675 |
C.V.MeN.MeN | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 61 | 31 | 992 | 210 | -99.20812 | 52.556 | 298.15 | 0.524 | 10.447 | -3.115 |
N.Meq.T.T | 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](CC(N)=O)NC1=O | 4 | 62 | 32 | 1,228 | 397 | -104.09798 | 59.317 | 298.15 | 0.476 | 9.105 | -2.715 |
MeI.T.t.V | 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@@H](C(C)C)C(=O)N1C | 4 | 66 | 30 | 2,523 | 224 | -97.44376 | 66.748 | 298.15 | 0.447 | 12.356 | -3.684 |
Y.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 2,196 | 513 | -106.00944 | 32.022 | 298.15 | 0.514 | 12.849 | -3.831 |
N.Mei.MeF.S | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 70 | 35 | 2,548 | 543 | -108.4143 | 23.85 | 298.15 | 0.283 | 12.688 | -3.783 |
N.Met.T.Meq | C[C@H](O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 65 | 33 | 2,793 | 740 | -107.26282 | 24.845 | 298.15 | 0.469 | 11.987 | -3.574 |
A.I.F.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 700 | 148 | -92.42515 | 43.856 | 298.15 | 0.419 | 10.555 | -3.147 |
MeV.Y.L.Mei | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N1C | 4 | 81 | 37 | 6,476 | 1,181 | -114.60169 | 27.305 | 298.15 | 0.502 | 14.9 | -4.442 |
P.MeN.MeS.MeF | CN1C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]1CO | 4 | 68 | 35 | 1,343 | 120 | -107.41382 | 43.611 | 298.15 | 0.307 | 10.328 | -3.079 |
Y.MeA.MeV.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 34 | 3,567 | 436 | -105.10294 | 30.413 | 298.15 | 0.729 | 13.711 | -4.088 |
Q.l.Mey.a | 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 | 4,601 | 1,011 | -108.43684 | 27.158 | 298.15 | 0.853 | 13.483 | -4.02 |
N.Y.t.Q | C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 66 | 36 | 849 | 498 | -112.6651 | 21.189 | 298.15 | 0.396 | 7.603 | -2.267 |
C.C.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CS | 4 | 63 | 35 | 1,826 | 1,069 | -104.31472 | 1.857 | 298.15 | 0.894 | 13.099 | -3.905 |
Mec.G.V.Mec | CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C1=O | 4 | 51 | 25 | 1,833 | 297 | -79.96005 | 35.74 | 298.15 | 0.801 | 11.902 | -3.548 |
L.F.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 78 | 38 | 3,062 | 934 | -112.75 | 18.515 | 298.15 | 0.494 | 13.706 | -4.086 |
W.L.s.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O | 4 | 75 | 40 | 2,785 | 1,712 | -119.13466 | 6.888 | 298.15 | 0.815 | 12.981 | -3.87 |
T.W.L.Q | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 38 | 2,690 | 1,600 | -116.16842 | 28.565 | 298.15 | 0.641 | 11.251 | -3.354 |
p.I.a.L | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O | 4 | 62 | 28 | 2,434 | 227 | -88.30497 | 15.78 | 298.15 | 0.585 | 13.916 | -4.149 |
L.C.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 4,689 | 1,794 | -105.18514 | 3.055 | 298.15 | 0.991 | 15.185 | -4.527 |
Mec.S.Q.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 4 | 66 | 36 | 1,861 | 1,368 | -109.90667 | 7.583 | 298.15 | 0.901 | 10.327 | -3.079 |
C.MeA.N.c | C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 49 | 26 | 893 | 283 | -83.2933 | 21.731 | 298.15 | 0.67 | 9.643 | -2.875 |
Met.Mei.Mes.N | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N1C | 4 | 67 | 32 | 3,080 | 389 | -103.92227 | 31.438 | 298.15 | 0.518 | 12.917 | -3.851 |
V.I.MeS.MeW | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CO)N(C)C1=O | 4 | 76 | 37 | 4,018 | 878 | -112.83208 | 30.956 | 298.15 | 0.389 | 13.752 | -4.1 |
F.C.Mey.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 38 | 4,307 | 1,462 | -113.73683 | 10.803 | 298.15 | 0.587 | 14.294 | -4.262 |
L.V.MeF.y | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 79 | 39 | 5,850 | 1,875 | -116.82631 | 16.958 | 298.15 | 0.723 | 14.738 | -4.394 |
G.l.P.W | CC(C)C[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 33 | 1,429 | 706 | -98.26026 | 4.698 | 298.15 | 0.6 | 12.216 | -3.642 |
G.Mey.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 1,676 | 500 | -105.26382 | 12.727 | 298.15 | 0.562 | 12.007 | -3.58 |
G.Q.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O | 4 | 63 | 32 | 1,898 | 816 | -98.02292 | 15.631 | 298.15 | 0.732 | 11.235 | -3.35 |
V.A.Y.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 2,845 | 759 | -95.6847 | 17.831 | 298.15 | 0.54 | 13.005 | -3.877 |
L.G.G.MeY | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)CNC1=O | 4 | 57 | 29 | 987 | 124 | -89.27182 | 21.583 | 298.15 | 0.7 | 11.783 | -3.513 |
W.S.MeL.MeG | CC(C)C[C@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 67 | 34 | 2,508 | 697 | -103.33108 | 22.864 | 298.15 | 0.462 | 12.167 | -3.628 |
S.Y.p.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 33 | 2,044 | 921 | -101.82778 | 12.718 | 298.15 | 0.488 | 11.443 | -3.412 |
MeN.Mes.A.Q | C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 58 | 30 | 693 | 85 | -96.86726 | 80.654 | 298.15 | 0.387 | 8.273 | -2.467 |
N.I.F.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 1,821 | 707 | -112.90916 | 17.49 | 298.15 | 0.598 | 12.47 | -3.718 |
G.P.Q.F | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 31 | 160 | 95 | -93.85077 | 58.118 | 298.15 | 0.373 | 3.705 | -1.105 |
S.C.a.G | C[C@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 39 | 21 | 178 | 87 | -68.11447 | 27.503 | 298.15 | 0.334 | 5.866 | -1.749 |
S.A.F.F | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 601 | 220 | -97.81267 | 27.293 | 298.15 | 0.547 | 9.174 | -2.735 |
Y.Q.C.Y | NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 39 | 1,053 | 690 | -117.98076 | 15.209 | 298.15 | 0.611 | 8.544 | -2.547 |
F.F.Y.MeQ | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CCC(N)=O | 4 | 81 | 44 | 5,201 | 2,378 | -128.70711 | 7.137 | 298.15 | 0.909 | 13.916 | -4.149 |
w.p.C.f | O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CS | 4 | 69 | 38 | 837 | 581 | -110.06295 | 13.11 | 298.15 | 1.116 | 9.152 | -2.729 |
Mei.S.F.Y | CC[C@@H](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 | 74 | 38 | 3,430 | 1,139 | -114.55438 | 26.153 | 298.15 | 0.68 | 13.075 | -3.898 |
I.A.P.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 62 | 28 | 2,262 | 87 | -88.29859 | 16.298 | 298.15 | 0.491 | 14.396 | -4.292 |
Mey.t.S.S | C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 60 | 32 | 978 | 427 | -101.46086 | 46.366 | 298.15 | 0.601 | 9.262 | -2.762 |
W.y.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 78 | 42 | 2,645 | 1,559 | -124.73211 | 14.24 | 298.15 | 0.895 | 11.764 | -3.507 |
Q.S.a.Men | C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 55 | 29 | 587 | 186 | -93.69767 | 60.131 | 298.15 | 0.601 | 7.39 | -2.203 |
A.A.G.F | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 47 | 25 | 161 | 30 | -75.6953 | 55.146 | 298.15 | 0.242 | 7.735 | -2.306 |
I.Mei.G.A | CC[C@@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | 4 | 58 | 26 | 2,669 | 182 | -82.96858 | 32.287 | 298.15 | 0.454 | 12.493 | -3.725 |
A.C.Mei.P | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1C | 4 | 57 | 27 | 2,510 | 355 | -85.20811 | 19.612 | 298.15 | 0.723 | 12.722 | -3.793 |
F.p.I.Mef | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 76 | 38 | 2,712 | 299 | -111.74497 | 19.773 | 298.15 | 0.561 | 13.355 | -3.982 |
V.P.W.Meq | CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O | 4 | 74 | 38 | 5,544 | 1,819 | -114.25713 | 17.826 | 298.15 | 1.081 | 12.987 | -3.872 |
MeS.W.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 77 | 40 | 3,669 | 1,860 | -118.22061 | 13.827 | 298.15 | 0.691 | 13.036 | -3.887 |
Mew.Mei.P.V | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 79 | 38 | 5,081 | 797 | -114.08737 | 27.836 | 298.15 | 0.632 | 14.814 | -4.417 |
P.t.Q.G | C[C@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 52 | 27 | 690 | 360 | -86.19316 | 14.824 | 298.15 | 1.048 | 9.486 | -2.828 |
Mes.T.MeN.P | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 59 | 30 | 661 | 90 | -96.58863 | 60.59 | 298.15 | 0.467 | 8.956 | -2.67 |
T.W.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 78 | 42 | 1,428 | 732 | -122.80369 | 51.098 | 298.15 | 0.723 | 10.304 | -3.072 |
w.w.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 69 | 39 | 688 | 678 | -111.39098 | 7.027 | 298.15 | 1.37 | 9.869 | -2.942 |
S.F.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 30 | 391 | 118 | -92.58792 | 43.397 | 298.15 | 0.729 | 7.66 | -2.284 |
MeG.V.G.P | CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 47 | 23 | 222 | 13 | -72.46285 | 17.902 | 298.15 | 0.195 | 10.469 | -3.121 |
MeA.C.C.S | C[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 4 | 46 | 24 | 866 | 295 | -77.69194 | 16.902 | 298.15 | 0.771 | 10.483 | -3.126 |
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