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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
I.MeY.t.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 64 | 32 | 1,952 | 486 | -99.66823 | 25.023 | 298.15 | 0.321 | 12.388 | -3.693 |
Mef.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 1,785 | 192 | -92.42453 | 50.955 | 298.15 | 0.242 | 11.485 | -3.424 |
V.Mef.MeN.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 67 | 34 | 1,718 | 159 | -105.24932 | 53.701 | 298.15 | 0.267 | 11.799 | -3.518 |
T.W.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 36 | 1,239 | 703 | -109.83297 | 60.733 | 298.15 | 0.6 | 9.309 | -2.775 |
N.G.P.f | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 55 | 30 | 168 | 109 | -90.68157 | 29.227 | 298.15 | 0.832 | 6.61 | -1.971 |
G.P.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)CNC1=O | 4 | 62 | 28 | 2,504 | 219 | -88.29404 | 10.913 | 298.15 | 0.601 | 14.226 | -4.241 |
S.Q.F.Mev | CC(C)[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 67 | 34 | 1,686 | 501 | -105.25381 | 41.94 | 298.15 | 0.315 | 10.006 | -2.983 |
I.Y.F.Mes | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 3,634 | 1,359 | -114.55412 | 9.671 | 298.15 | 0.659 | 13.668 | -4.075 |
W.F.Meq.Y | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CCC(N)=O | 4 | 85 | 47 | 3,573 | 2,395 | -136.45184 | 5.999 | 298.15 | 0.849 | 11.627 | -3.467 |
N.C.N.n | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | 4 | 53 | 30 | 772 | 764 | -96.20309 | 5.456 | 298.15 | 0.914 | 8.842 | -2.636 |
a.Mel.q.q | CC(C)C[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N1C | 4 | 66 | 32 | 1,559 | 479 | -102.29973 | 47.071 | 298.15 | 0.381 | 10.973 | -3.272 |
G.P.L.V | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 1,163 | 123 | -81.96507 | 25.164 | 298.15 | 0.407 | 11.835 | -3.529 |
L.MeN.C.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C1=O | 4 | 67 | 34 | 2,797 | 905 | -104.43391 | 28.427 | 298.15 | 0.748 | 12.559 | -3.744 |
L.V.MeV.q | CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | 4 | 71 | 32 | 3,382 | 923 | -102.13875 | 37.007 | 298.15 | 0.31 | 12.257 | -3.654 |
w.MeG.I.C | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 33 | 2,415 | 981 | -99.34705 | 7.669 | 298.15 | 0.586 | 13.376 | -3.988 |
V.q.W.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 64 | 34 | 1,472 | 808 | -102.60299 | 19.055 | 298.15 | 0.743 | 10.149 | -3.026 |
C.Q.MeN.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 29 | 902 | 302 | -92.87645 | 25.083 | 298.15 | 0.383 | 8.163 | -2.434 |
L.Men.T.p | CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 64 | 31 | 2,655 | 521 | -98.86184 | 20.557 | 298.15 | 0.843 | 12.723 | -3.793 |
A.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](C)NC1=O | 4 | 69 | 33 | 3,186 | 706 | -101.94051 | 16.846 | 298.15 | 0.647 | 14.121 | -4.21 |
P.L.L.n | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC1=O | 4 | 66 | 31 | 2,512 | 686 | -97.96334 | 19.812 | 298.15 | 0.679 | 12.815 | -3.821 |
f.L.C.Met | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](CS)NC1=O | 4 | 67 | 33 | 5,206 | 1,364 | -102.0066 | 9.044 | 298.15 | 0.948 | 14.345 | -4.277 |
N.A.N.Meq | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 31 | 756 | 288 | -99.293 | 44.994 | 298.15 | 0.796 | 8.619 | -2.57 |
C.f.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 36 | 2,114 | 541 | -106.49683 | 12.099 | 298.15 | 0.672 | 13.391 | -3.993 |
T.I.C.V | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 2,003 | 420 | -90.28659 | 22.867 | 298.15 | 0.52 | 12.424 | -3.704 |
MeS.G.MeN.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)CNC(=O)[C@H](CO)N(C)C1=O | 4 | 57 | 28 | 2,004 | 265 | -90.36335 | 25.341 | 298.15 | 0.396 | 12.156 | -3.624 |
P.N.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 64 | 31 | 2,848 | 548 | -98.86022 | 33.322 | 298.15 | 0.64 | 12.387 | -3.693 |
N.A.N.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 48 | 26 | 463 | 151 | -83.29496 | 34.628 | 298.15 | 0.689 | 8.782 | -2.618 |
Mes.V.Mev.N | CC(C)[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)N(C)C1=O | 4 | 63 | 30 | 1,976 | 105 | -96.70269 | 86.278 | 298.15 | 0.285 | 11.014 | -3.284 |
MeW.A.Y.MeW | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 85 | 47 | 2,072 | 701 | -134.52844 | 33.302 | 298.15 | 0.622 | 10.886 | -3.246 |
V.q.Meq.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 63 | 31 | 1,116 | 243 | -99.13583 | 42.053 | 298.15 | 0.238 | 9.944 | -2.965 |
t.Q.C.N | C[C@H](O)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 56 | 30 | 629 | 390 | -96.94576 | 42.659 | 298.15 | 0.804 | 6.571 | -1.959 |
G.N.S.P | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 4 | 46 | 25 | 118 | 117 | -79.8543 | 26.052 | 298.15 | 0.672 | 4.924 | -1.468 |
i.N.MeT.MeG | CC[C@@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 29 | 1,926 | 173 | -93.52846 | 43.84 | 298.15 | 0.321 | 12.319 | -3.673 |
Q.W.MeF.MeQ | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H]1Cc1ccccc1 | 4 | 84 | 45 | 902 | 407 | -133.47969 | 57.918 | 298.15 | 0.544 | 8.537 | -2.545 |
MeS.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](CO)N(C)C1=O | 4 | 78 | 42 | 2,212 | 1,109 | -122.80158 | 19.351 | 298.15 | 0.666 | 11.231 | -3.348 |
Y.V.L.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 35 | 3,323 | 773 | -108.27479 | 30.996 | 298.15 | 0.513 | 14.094 | -4.202 |
Meq.MeN.W.MeL | CC(C)C[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 83 | 42 | 2,899 | 1,102 | -128.08908 | 44.626 | 298.15 | 0.331 | 11.67 | -3.479 |
L.S.l.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 68 | 30 | 4,064 | 1,071 | -96.5404 | 21.738 | 298.15 | 0.64 | 13.829 | -4.123 |
Y.Mew.Mew.Q | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 92 | 51 | 4,812 | 2,520 | -147.36434 | 9.589 | 298.15 | 1.039 | 13.836 | -4.125 |
MeC.Mew.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CS)N(C)C1=O | 4 | 74 | 37 | 3,578 | 980 | -112.91954 | 37.708 | 298.15 | 0.52 | 12.736 | -3.797 |
W.Mey.Mev.MeG | CC(C)[C@@H]1C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 77 | 40 | 4,070 | 585 | -118.23102 | 45.634 | 298.15 | 0.629 | 13.569 | -4.046 |
Q.A.W.C | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 34 | 532 | 353 | -102.68175 | 30.481 | 298.15 | 1.082 | 8.167 | -2.435 |
Meq.S.W.P | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 69 | 37 | 1,454 | 884 | -111.9882 | 15.904 | 298.15 | 0.865 | 8.733 | -2.604 |
T.L.T.N | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 30 | 1,202 | 308 | -97.60379 | 35.337 | 298.15 | 0.451 | 11.608 | -3.461 |
F.V.A.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 66 | 34 | 1,092 | 159 | -100.08558 | 41.039 | 298.15 | 0.469 | 11.86 | -3.536 |
C.P.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 2,208 | 649 | -89.2789 | 27.767 | 298.15 | 0.992 | 12.255 | -3.654 |
y.L.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 34 | 3,751 | 1,501 | -105.18774 | 4.5 | 298.15 | 0.855 | 14.869 | -4.433 |
MeY.P.Meq.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H]1CCC(N)=O | 4 | 69 | 36 | 2,191 | 807 | -111.4826 | 10.529 | 298.15 | 0.858 | 12.59 | -3.754 |
Y.Y.G.MeL | CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 71 | 37 | 2,525 | 822 | -111.40044 | 13.37 | 298.15 | 0.856 | 13.484 | -4.02 |
F.Q.A.MeC | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C1=O | 4 | 61 | 32 | 776 | 174 | -98.10094 | 63.38 | 298.15 | 0.529 | 8.419 | -2.51 |
t.I.L.G | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 2,257 | 422 | -87.03931 | 22.135 | 298.15 | 0.512 | 12.813 | -3.82 |
MeA.T.L.F | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 3,034 | 478 | -98.76158 | 19.056 | 298.15 | 0.38 | 13.65 | -4.07 |
W.a.Mef.W | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 81 | 45 | 1,688 | 700 | -127.29049 | 42.405 | 298.15 | 0.894 | 10.439 | -3.112 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,733 | 926 | -117.89992 | 48.608 | 298.15 | 0.69 | 9.486 | -2.828 |
n.MeF.C.C | CN1C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1 | 4 | 59 | 32 | 1,920 | 888 | -98.17793 | 10.58 | 298.15 | 0.981 | 11.307 | -3.371 |
p.Mec.W.MeG | CN1CC(=O)N2CCC[C@@H]2C(=O)N(C)[C@H](CS)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | 4 | 62 | 33 | 1,150 | 290 | -98.34235 | 12.209 | 298.15 | 0.957 | 11.75 | -3.503 |
Q.t.G.A | C[C@@H]1NC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 48 | 25 | 837 | 323 | -80.86725 | 16.995 | 298.15 | 0.788 | 9.36 | -2.791 |
Q.G.Mev.Mew | CC(C)[C@@H]1C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1C | 4 | 70 | 36 | 2,152 | 542 | -108.93015 | 28.616 | 298.15 | 0.496 | 12.47 | -3.718 |
Mey.G.Mey.P | CN1C(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc(O)cc1 | 4 | 69 | 37 | 1,268 | 253 | -110.39304 | 20.916 | 298.15 | 0.419 | 11.148 | -3.324 |
I.C.W.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 36 | 1,764 | 1,082 | -108.8501 | 28.987 | 298.15 | 0.558 | 11.608 | -3.461 |
Q.V.Men.Q | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)N(C)C1=O | 4 | 67 | 34 | 1,543 | 661 | -108.79415 | 39.157 | 298.15 | 0.633 | 10.531 | -3.14 |
i.S.Y.Mel | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 35 | 4,523 | 1,944 | -109.1634 | 19.61 | 298.15 | 0.503 | 13.696 | -4.083 |
N.T.C.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 50 | 27 | 469 | 316 | -88.17588 | 23.122 | 298.15 | 0.619 | 7.166 | -2.137 |
N.F.A.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 63 | 32 | 1,584 | 334 | -98.02484 | 30.565 | 298.15 | 0.588 | 11.884 | -3.543 |
A.S.G.I | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 535 | 79 | -74.36879 | 41.987 | 298.15 | 0.428 | 9.004 | -2.685 |
Q.I.Q.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 77 | 40 | 1,255 | 817 | -121.76112 | 16.621 | 298.15 | 0.762 | 10.485 | -3.126 |
a.G.T.a | C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](C)NC1=O | 4 | 41 | 21 | 359 | 35 | -68.04005 | 69.687 | 298.15 | 0.368 | 8.501 | -2.535 |
V.P.A.f | CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O | 4 | 60 | 30 | 764 | 93 | -90.52076 | 33.628 | 298.15 | 0.434 | 11.261 | -3.358 |
p.P.y.N | NC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 4 | 63 | 34 | 505 | 316 | -103.25231 | 11.883 | 298.15 | 0.817 | 8.347 | -2.489 |
Mel.Mel.P.Y | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 79 | 37 | 5,602 | 905 | -113.59461 | 33.251 | 298.15 | 0.676 | 14.447 | -4.307 |
A.T.L.Q | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 60 | 29 | 1,429 | 533 | -93.53663 | 17.395 | 298.15 | 0.432 | 10.298 | -3.07 |
Q.S.Mel.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 69 | 32 | 3,855 | 1,480 | -103.03356 | 22.563 | 298.15 | 0.541 | 13.318 | -3.971 |
Y.p.p.W | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1c[nH]c2ccccc12 | 4 | 73 | 40 | 865 | 635 | -116.21734 | 9.892 | 298.15 | 1.277 | 10.252 | -3.057 |
P.P.I.A | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O | 4 | 57 | 27 | 590 | 63 | -84.11748 | 28.307 | 298.15 | 0.546 | 10.885 | -3.245 |
N.Mel.Mel.N | CC(C)C[C@@H]1C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 72 | 34 | 3,927 | 602 | -108.63061 | 63.643 | 298.15 | 0.565 | 11.986 | -3.574 |
MeS.Meq.T.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 70 | 33 | 3,268 | 553 | -107.09102 | 63.797 | 298.15 | 0.293 | 12.02 | -3.584 |
Y.T.T.MeV | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 68 | 34 | 2,171 | 484 | -106.90596 | 31.685 | 298.15 | 0.315 | 12.465 | -3.716 |
Mei.P.T.Y | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 71 | 35 | 2,804 | 568 | -108.16193 | 15.169 | 298.15 | 0.592 | 13.004 | -3.877 |
G.T.MeI.L | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 4 | 62 | 28 | 2,493 | 227 | -90.20495 | 35.121 | 298.15 | 0.514 | 13.401 | -3.996 |
MeT.N.MeT.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 64 | 31 | 1,901 | 129 | -100.76864 | 65.214 | 298.15 | 0.234 | 12.085 | -3.603 |
A.N.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 30 | 602 | 312 | -92.58449 | 31.017 | 298.15 | 0.883 | 8.846 | -2.637 |
Y.G.Met.N | C[C@H](O)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N1C | 4 | 59 | 32 | 1,070 | 275 | -99.83074 | 24.06 | 298.15 | 0.39 | 9.071 | -2.705 |
I.G.Mew.q | CC[C@H](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 | 1,172 | 579 | -108.93068 | 40.878 | 298.15 | 0.376 | 9.583 | -2.857 |
a.F.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 653 | 52 | -85.20116 | 36.744 | 298.15 | 0.101 | 11.003 | -3.281 |
S.N.G.MeT | C[C@@H](O)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1C | 4 | 49 | 26 | 377 | 120 | -84.92814 | 67.378 | 298.15 | 0.223 | 5.894 | -1.757 |
L.Q.T.n | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 64 | 32 | 2,099 | 1,139 | -103.19849 | 28.576 | 298.15 | 0.547 | 10.713 | -3.194 |
W.a.Mef.Q | C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O | 4 | 74 | 40 | 1,744 | 812 | -117.48706 | 25.255 | 298.15 | 0.939 | 11.386 | -3.395 |
V.C.q.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,747 | 377 | -86.3856 | 27.677 | 298.15 | 0.842 | 11.42 | -3.405 |
W.P.L.G | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 64 | 33 | 858 | 335 | -98.26039 | 19.343 | 298.15 | 0.805 | 10.322 | -3.078 |
Y.MeS.G.Y | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]1CO | 4 | 63 | 35 | 1,512 | 692 | -105.96266 | 10.082 | 298.15 | 1.029 | 11.871 | -3.539 |
G.W.V.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 66 | 33 | 1,248 | 458 | -99.27141 | 34.429 | 298.15 | 0.491 | 11.572 | -3.45 |
V.G.N.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 4 | 51 | 27 | 588 | 241 | -86.46259 | 72.85 | 298.15 | 0.571 | 6.909 | -2.06 |
I.N.G.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 31 | 1,138 | 391 | -94.85332 | 13.399 | 298.15 | 0.727 | 11.523 | -3.435 |
p.Y.MeI.MeW | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 84 | 43 | 5,085 | 1,373 | -126.71624 | 14.892 | 298.15 | 0.614 | 14.885 | -4.438 |
Y.V.W.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 81 | 44 | 1,657 | 717 | -126.79343 | 22.865 | 298.15 | 0.918 | 12.05 | -3.593 |
Mec.t.N.MeA | C[C@H](O)[C@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 55 | 28 | 1,575 | 268 | -90.44117 | 42.42 | 298.15 | 0.559 | 11.459 | -3.416 |
W.V.Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 3,628 | 1,700 | -122.3021 | 11.175 | 298.15 | 0.734 | 13.695 | -4.083 |
s.W.I.q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC1=O | 4 | 71 | 37 | 791 | 431 | -112.99812 | 38.35 | 298.15 | 0.682 | 8.553 | -2.55 |
Y.G.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 1,186 | 460 | -93.33515 | 19.929 | 298.15 | 0.628 | 10.813 | -3.224 |
P.N.Mec.Mef | CN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]1CS | 4 | 65 | 34 | 1,692 | 391 | -103.42479 | 51.965 | 298.15 | 0.827 | 9.81 | -2.925 |
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