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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
F.L.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 68 | 32 | 3,413 | 799 | -97.86339 | 9.063 | 298.15 | 0.525 | 14.593 | -4.351 |
I.S.G.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 544 | 154 | -78.43061 | 46.828 | 298.15 | 0.56 | 7.75 | -2.311 |
W.C.A.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 31 | 653 | 413 | -93.09771 | 31.311 | 298.15 | 1.042 | 7.981 | -2.379 |
W.A.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 36 | 2,281 | 1,307 | -108.93502 | 49.44 | 298.15 | 0.749 | 10.136 | -3.022 |
T.p.p.Mev | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)N1C | 4 | 61 | 29 | 1,101 | 113 | -91.35205 | 34.77 | 298.15 | 0.458 | 11.281 | -3.363 |
MeL.T.s.W | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 71 | 36 | 3,603 | 1,306 | -110.56914 | 12.807 | 298.15 | 0.578 | 13.346 | -3.979 |
y.L.F.N | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 39 | 4,100 | 1,570 | -116.98941 | 5.523 | 298.15 | 0.827 | 14.572 | -4.345 |
N.P.F.Mec | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CS | 4 | 62 | 33 | 842 | 332 | -100.26123 | 37.483 | 298.15 | 1.116 | 9.248 | -2.757 |
Q.MeL.Mel.n | CC(C)C[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | 4 | 75 | 35 | 3,944 | 924 | -111.79934 | 51.725 | 298.15 | 0.567 | 12.514 | -3.731 |
N.N.Q.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 64 | 33 | 860 | 356 | -105.62821 | 48.327 | 298.15 | 0.618 | 7.881 | -2.35 |
Meq.Mef.W.Meq | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H]1CCC(N)=O | 4 | 87 | 46 | 1,108 | 267 | -136.65153 | 70.919 | 298.15 | 0.401 | 9.835 | -2.932 |
S.V.MeC.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)N(C)C1=O | 4 | 48 | 24 | 1,276 | 323 | -77.61198 | 15.801 | 298.15 | 0.587 | 10.874 | -3.242 |
MeQ.G.MeI.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)N(C)C1=O | 4 | 68 | 31 | 5,655 | 1,177 | -98.95857 | 14.385 | 298.15 | 0.499 | 14.824 | -4.42 |
F.V.Y.w | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 44 | 1,583 | 600 | -126.79494 | 16.639 | 298.15 | 0.58 | 12.553 | -3.743 |
MeL.W.MeC.Q | CC(C)C[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 77 | 39 | 6,820 | 2,645 | -118.51328 | 9.446 | 298.15 | 0.945 | 14.165 | -4.223 |
P.s.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 4 | 56 | 30 | 357 | 146 | -92.32618 | 21.208 | 298.15 | 0.567 | 8.541 | -2.547 |
Q.A.S.MeT | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 1,421 | 416 | -91.26312 | 35.691 | 298.15 | 0.675 | 9.818 | -2.927 |
n.S.MeY.W | CN1C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 4 | 73 | 41 | 2,408 | 1,545 | -122.45972 | 6.27 | 298.15 | 1.149 | 12.547 | -3.741 |
I.P.C.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 4 | 54 | 26 | 1,434 | 358 | -82.04341 | 32.392 | 298.15 | 0.651 | 10.892 | -3.247 |
Meq.S.W.MeT | C[C@@H](O)[C@H]1C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 4 | 72 | 38 | 3,077 | 1,255 | -117.0625 | 23.08 | 298.15 | 0.866 | 11.055 | -3.296 |
MeN.I.P.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O | 4 | 64 | 31 | 831 | 120 | -98.85917 | 31.475 | 298.15 | 0.241 | 10.622 | -3.167 |
Men.Q.P.w | CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CC(N)=O | 4 | 72 | 39 | 1,564 | 989 | -117.58917 | 11.808 | 298.15 | 1.161 | 10.318 | -3.076 |
P.MeS.Mei.A | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CO)C(=O)N1C | 4 | 60 | 28 | 1,922 | 124 | -89.19301 | 26.627 | 298.15 | 0.369 | 12.949 | -3.861 |
T.F.C.Q | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 33 | 1,307 | 656 | -102.16998 | 20.595 | 298.15 | 0.92 | 9.78 | -2.916 |
a.Y.Men.p | C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 33 | 811 | 178 | -101.09173 | 24.281 | 298.15 | 0.588 | 10.409 | -3.104 |
C.I.F.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 873 | 259 | -88.43894 | 20.102 | 298.15 | 0.739 | 11.403 | -3.4 |
C.T.Q.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 53 | 28 | 625 | 419 | -91.34463 | 14.792 | 298.15 | 0.668 | 8.218 | -2.45 |
Mey.P.T.MeG | C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CN(C)C1=O | 4 | 62 | 32 | 899 | 111 | -98.66389 | 26.987 | 298.15 | 0.702 | 11.499 | -3.429 |
G.c.Y.P | O=C1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CS)N1 | 4 | 53 | 29 | 243 | 150 | -88.33998 | 25.056 | 298.15 | 0.912 | 7.184 | -2.142 |
Q.Y.F.Mew | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 85 | 47 | 1,996 | 1,335 | -136.4525 | 16.653 | 298.15 | 0.786 | 11.13 | -3.319 |
F.T.MeA.L | CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 32 | 3,330 | 613 | -98.76006 | 18.774 | 298.15 | 0.384 | 14.134 | -4.214 |
Y.W.Y.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 77 | 44 | 1,047 | 766 | -127.78082 | 11.113 | 298.15 | 1.243 | 9.907 | -2.954 |
I.N.Q.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 69 | 33 | 1,607 | 688 | -105.46628 | 40.839 | 298.15 | 0.311 | 11.017 | -3.285 |
Y.W.n.W | NC(=O)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 48 | 2,223 | 1,934 | -137.86216 | 2.231 | 298.15 | 1.063 | 12.496 | -3.726 |
C.F.G.P | O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@H]1Cc1ccccc1 | 4 | 52 | 28 | 197 | 116 | -84.26399 | 19.406 | 298.15 | 0.77 | 7.216 | -2.151 |
N.W.l.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 | 2,363 | 1,143 | -115.26577 | 22.929 | 298.15 | 0.446 | 13.149 | -3.92 |
L.W.G.Q | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 67 | 35 | 1,658 | 1,041 | -105.76744 | 45.916 | 298.15 | 1.011 | 9.3 | -2.773 |
V.T.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 1,495 | 214 | -101.93057 | 53.375 | 298.15 | 0.279 | 12.701 | -3.787 |
Q.MeI.L.W | CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 4 | 82 | 40 | 3,604 | 1,653 | -121.60004 | 34.013 | 298.15 | 0.533 | 12.474 | -3.719 |
I.S.T.G | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 728 | 194 | -81.60112 | 38.457 | 298.15 | 0.46 | 9.753 | -2.908 |
S.Q.L.MeS | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N(C)C1=O | 4 | 61 | 30 | 1,418 | 698 | -97.5933 | 47.152 | 298.15 | 0.447 | 9.536 | -2.843 |
V.MeV.Q.MeV | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 71 | 32 | 2,827 | 61 | -102.14018 | 94.64 | 298.15 | 0.122 | 12.19 | -3.635 |
L.Mew.s.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 4 | 68 | 35 | 1,876 | 894 | -107.39393 | 12.443 | 298.15 | 0.567 | 12.431 | -3.706 |
MeC.N.MeA.Q | C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1C | 4 | 58 | 30 | 601 | 63 | -96.0451 | 93.797 | 298.15 | 0.179 | 7.273 | -2.168 |
W.Mec.S.Y | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]1CS | 4 | 70 | 39 | 3,162 | 2,310 | -116.0412 | 2.035 | 298.15 | 0.948 | 13.098 | -3.905 |
f.f.MeA.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 72 | 36 | 2,844 | 321 | -106.41641 | 20.083 | 298.15 | 0.548 | 14.043 | -4.187 |
F.W.Mey.MeA | C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 81 | 44 | 2,909 | 566 | -126.7914 | 35.096 | 298.15 | 0.92 | 12.675 | -3.779 |
V.N.F.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 60 | 31 | 1,174 | 241 | -94.85695 | 38.951 | 298.15 | 0.511 | 11.234 | -3.349 |
MeV.T.Mey.A | CC(C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1C | 4 | 67 | 33 | 2,267 | 93 | -102.83924 | 51.987 | 298.15 | 0.232 | 14.332 | -4.273 |
F.Y.w.W | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 89 | 51 | 1,978 | 1,419 | -143.09049 | 4.614 | 298.15 | 1.08 | 12.482 | -3.722 |
Mev.I.I.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 4 | 74 | 33 | 3,208 | 542 | -105.30413 | 26.537 | 298.15 | 0.304 | 12.819 | -3.822 |
N.N.G.W | NC(=O)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 59 | 34 | 230 | 230 | -102.75981 | 37.615 | 298.15 | 0.926 | 5.047 | -1.505 |
S.l.T.n | CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 29 | 2,075 | 787 | -94.43544 | 22.869 | 298.15 | 0.75 | 11.583 | -3.453 |
MeL.T.L.MeL | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O | 4 | 77 | 33 | 8,177 | 1,299 | -106.03788 | 9.795 | 298.15 | 0.533 | 15.676 | -4.674 |
p.A.Y.W | C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 38 | 1,055 | 607 | -110.89646 | 6.653 | 298.15 | 0.764 | 11.504 | -3.43 |
L.W.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 1,234 | 745 | -112.18181 | 20.258 | 298.15 | 0.717 | 9.942 | -2.964 |
MeS.G.I.Y | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 2,491 | 866 | -96.49708 | 19.942 | 298.15 | 0.745 | 12.245 | -3.651 |
N.C.T.I | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 58 | 29 | 1,733 | 508 | -93.61301 | 26.106 | 298.15 | 0.513 | 10.615 | -3.165 |
t.MeF.I.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 41 | 2,966 | 1,052 | -121.39034 | 28.205 | 298.15 | 0.523 | 12.701 | -3.787 |
I.A.W.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 1,351 | 505 | -101.43013 | 34.182 | 298.15 | 0.598 | 10.271 | -3.062 |
I.S.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 863 | 284 | -93.33305 | 14.583 | 298.15 | 0.604 | 10.42 | -3.107 |
T.MeT.Q.n | C[C@@H](O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 4 | 62 | 32 | 968 | 316 | -104.0998 | 53.184 | 298.15 | 0.336 | 8.93 | -2.662 |
F.W.F.Mev | CC(C)[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 4 | 83 | 44 | 3,210 | 1,076 | -125.87985 | 6.183 | 298.15 | 0.602 | 14.085 | -4.199 |
t.MeY.MeN.MeC | C[C@H](O)[C@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 4 | 69 | 36 | 2,674 | 552 | -112.57661 | 27.18 | 298.15 | 0.346 | 12.742 | -3.799 |
P.I.Y.i | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O | 4 | 73 | 35 | 2,915 | 871 | -107.26574 | 9.981 | 298.15 | 0.554 | 13.38 | -3.989 |
Q.V.S.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 696 | 228 | -94.43397 | 57.599 | 298.15 | 0.341 | 8.635 | -2.574 |
MeW.L.MeV.N | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C1=O | 4 | 79 | 39 | 4,548 | 978 | -118.4321 | 32.738 | 298.15 | 0.545 | 14.349 | -4.278 |
N.V.Y.Mef | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 2,849 | 835 | -116.98843 | 26.911 | 298.15 | 0.543 | 13.201 | -3.936 |
A.A.t.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 44 | 22 | 563 | 29 | -71.21133 | 75.107 | 298.15 | 0.276 | 9.846 | -2.936 |
Mev.T.C.P | CC(C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 58 | 28 | 1,480 | 243 | -89.27903 | 22.149 | 298.15 | 0.583 | 11.822 | -3.525 |
Mec.I.C.Mec | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 4 | 58 | 28 | 4,047 | 1,439 | -89.54008 | 27.998 | 298.15 | 0.932 | 12.924 | -3.853 |
Y.P.MeL.V | CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 73 | 35 | 3,901 | 750 | -107.26666 | 16.664 | 298.15 | 0.708 | 14.021 | -4.18 |
P.MeC.W.MeC | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 4 | 66 | 35 | 2,538 | 1,020 | -104.75891 | 7.714 | 298.15 | 0.987 | 12.762 | -3.805 |
N.I.Q.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 4 | 67 | 34 | 830 | 370 | -108.79534 | 19.116 | 298.15 | 0.58 | 9.597 | -2.861 |
T.W.Y.l | CC(C)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 | 2,769 | 1,214 | -122.30758 | 30.269 | 298.15 | 0.782 | 11.543 | -3.442 |
G.Q.Y.Mec | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1CS | 4 | 59 | 32 | 1,805 | 1,075 | -99.00835 | 11.241 | 298.15 | 1.001 | 10.891 | -3.247 |
L.Meq.Mel.N | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CCC(N)=O)N(C)C1=O | 4 | 75 | 35 | 4,663 | 931 | -111.80156 | 40.52 | 298.15 | 0.419 | 12.62 | -3.763 |
L.P.L.W | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 3,154 | 1,102 | -110.92711 | 18.765 | 298.15 | 0.611 | 13.058 | -3.893 |
Q.MeW.S.Y | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12 | 4 | 76 | 42 | 1,270 | 718 | -125.63083 | 19.199 | 298.15 | 0.594 | 8.83 | -2.633 |
P.MeN.Q.S | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(N)=O | 4 | 59 | 31 | 351 | 167 | -99.02865 | 23.986 | 298.15 | 0.762 | 7.572 | -2.258 |
MeL.N.Q.Y | CC(C)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 4 | 74 | 38 | 3,133 | 1,740 | -118.09537 | 40.458 | 298.15 | 0.579 | 11.013 | -3.284 |
MeA.MeA.l.P | CC(C)C[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O | 4 | 59 | 27 | 1,633 | 35 | -85.12953 | 37.648 | 298.15 | 0.237 | 13.503 | -4.026 |
MeC.F.I.f | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N(C)C(=O)[C@@H](Cc2ccccc2)NC1=O | 4 | 73 | 37 | 4,048 | 1,295 | -109.65829 | 10.632 | 298.15 | 0.789 | 14.097 | -4.203 |
N.Mes.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC1=O | 4 | 62 | 34 | 827 | 376 | -103.49635 | 34.899 | 298.15 | 0.712 | 8.844 | -2.637 |
q.T.I.L | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 32 | 3,707 | 1,431 | -103.03804 | 45.909 | 298.15 | 0.54 | 12.156 | -3.624 |
L.W.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 76 | 38 | 4,281 | 2,354 | -115.26532 | 24.882 | 298.15 | 0.946 | 12.995 | -3.874 |
Mec.C.P.MeS | CN1C(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]1CS | 4 | 53 | 27 | 1,518 | 475 | -86.18636 | 20.02 | 298.15 | 0.903 | 10.588 | -3.157 |
S.Q.l.C | CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 29 | 1,065 | 661 | -93.61416 | 19.217 | 298.15 | 0.722 | 10.06 | -2.999 |
V.MeS.A.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C1=O | 4 | 63 | 31 | 2,420 | 159 | -95.59057 | 72.27 | 298.15 | 0.287 | 12.542 | -3.739 |
Y.MeC.A.N | C[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 59 | 32 | 2,004 | 775 | -99.00983 | 17.472 | 298.15 | 0.989 | 11.874 | -3.54 |
S.N.Y.y | NC(=O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 38 | 1,417 | 940 | -115.62786 | 11.546 | 298.15 | 1.329 | 11.485 | -3.424 |
I.N.V.L | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 4 | 68 | 31 | 4,048 | 694 | -98.96982 | 24.366 | 298.15 | 0.663 | 13.863 | -4.133 |
c.P.Mew.c | CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 4 | 63 | 34 | 2,272 | 1,498 | -101.58118 | 3.158 | 298.15 | 1.01 | 12.434 | -3.707 |
Y.S.G.Q | NC(=O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 31 | 481 | 391 | -96.66246 | 23.449 | 298.15 | 0.967 | 7.501 | -2.236 |
MeV.W.N.P | CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1C | 4 | 71 | 37 | 1,362 | 321 | -111.09759 | 36.711 | 298.15 | 0.481 | 9.743 | -2.905 |
I.S.W.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 36 | 1,470 | 1,036 | -109.82662 | 28.953 | 298.15 | 0.685 | 9.121 | -2.719 |
Q.W.G.N | NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 335 | 330 | -105.92731 | 33.954 | 298.15 | 1.194 | 6.146 | -1.833 |
V.N.G.N | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 4 | 51 | 27 | 669 | 241 | -86.46128 | 18.382 | 298.15 | 0.592 | 9.476 | -2.825 |
Y.I.I.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 4 | 78 | 36 | 4,843 | 999 | -111.43872 | 19.596 | 298.15 | 0.644 | 14.905 | -4.444 |
P.MeC.P.Y | CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1CS | 4 | 63 | 33 | 817 | 286 | -100.00817 | 9.255 | 298.15 | 0.828 | 10.247 | -3.055 |
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