Pharmacophore identification of KSP inhibitors.

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Liu F, You QD, Chen YD

Pharmacophore identification of KSP inhibitors.

Bioorg Med Chem Lett. 2007 Feb 1;17(3):722-6. Epub 2006 Nov 1.

PubMed ID
17095225 [ View in PubMed
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Abstract

A three-dimensional pharmacophore model was developed based on 25 currently available KSP (kinesin spindle protein) inhibitors in Catalyst software package. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, one aromatic ring, and one hydrophobic group), has a correlation coefficient of 0.965. The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.

DrugBank Data that Cites this Article

Binding Properties
DrugTargetPropertyMeasurementpHTemperature (°C)
(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINEKinesin-like protein KIF11IC 50 (nM)2N/AN/ADetails
(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDEKinesin-like protein KIF11IC 50 (nM)306N/AN/ADetails
(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDEKinesin-like protein KIF11IC 50 (nM)104N/AN/ADetails
MonastrolKinesin-like protein KIF11IC 50 (nM)10000N/AN/ADetails