Chemical structures of 43 carboxamides.

<p>The most active compounds, with MED < 0.150 µmol/cm², are marked with squares; the least active compounds, with MED > 5 µmol/cm², are marked with circles.</p

Chemical structures of 27 assorted compounds.

<p>The most active compounds are marked with squares.</p

Visualization of relative contributions of molecular fields to the title activity.

<p>Positions discussed in the text are marked with arrows and boxed numbers; the six-membered ring (vertices 7 and 90-94) is encircled for clarity.</p

MFTA model: (a) molecular super-graph, (b) factor dynamics, and (c) fit plot.

<p>(a) The molecular supergraph is shown with two superimposed structures: DEET and <i>N</i>-cyclohexyl-<i>N</i>-ethyl-3-methylbutanamide (5m). The manner in which structures appear on MSG depends on how they can be superimposed onto the MSG as a whole. (b) The plot displays the change in correlation coefficient (R) and squared cross-validation coefficient (Q²) change as the number of factors changes. The best model is the one with the minimum possible number of factors and with R and Q² at their highest values.</p

Various synthetic and natural insect repellents and attractants.

<p>Various synthetic and natural insect repellents and attractants.</p

Chemical structures of test set compounds.

<p>Chemical structures of test set compounds.</p

3D predicted binding mode for YF24 ((1S,2S)-2-phenylcyclohexanol).

<p>(<b>B</b>) Atomic details on how <b>YF24</b> binds to OBP1, as depicted by ICM Browser (MolSoft, <a href="http://www.molsoft.com" target="_blank"><u>www.molsoft.com</u></a>). An anchoring interaction that defines the position and orientation of the ligand is the hydrogen bond between the hydroxyl-group of <b>YF24</b> and the backbone carbonyl group of Phe123. The rest of interaction is driven by a set of aromatic and hydrophobic residues, Phe59, Leu76, Trp114, Tyr122 and Phe123, that accommodates the cyclohexylbenzene core. Only proximate residues making contacts with <b>YF24</b> are shown.</p