<> "The repository administrator has not yet configured an RDF license."^^ . <> . . . "Three-dimensional database mining identifies a unique chemotype that unites structurally diverse botulinum neurotoxin serotype a inhibitors in a three-zone pharmacophore"^^ . "A search query consisting of two aromatic centers and two cationic centers was defined based on previously identified small molecule inhibitors of the botulinum neurotoxin serotype A light chain (BoNT/A LC) and used to mine the National Cancer Institute Open Repository. Ten small molecule hits were identified, and upon testing, three demonstrated inhibitory activity. Of these, one was structurally unique, possessing a rigid diazachrysene scaffold. The steric limitations of the diazachrysene imposed a separation between the overlaps of previously identified inhibitors, revealing an extended binding mode. As a result, the pharmacophore for BoNT/A LC inhibition has been modified to encompass three zones. To demonstrate the utility of this model, a novel three-zone inhibitor was mined and its activity was confirmed. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA."^^ . "2008-12-15" . . "3" . "12" . . "ChemMedChem"^^ . . . "18607179" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . "TL"^^ . "Nguyen"^^ . "TL Nguyen"^^ . . "JC"^^ . "Burnett"^^ . "JC Burnett"^^ . . "P"^^ . "Wipf"^^ . "P Wipf"^^ . . "BA"^^ . "Šolaja"^^ . "BA Šolaja"^^ . . "R"^^ . "Gussio"^^ . "R Gussio"^^ . . "S"^^ . "Bavari"^^ . "S Bavari"^^ . . "LE"^^ . "Tressler"^^ . "LE Tressler"^^ . . "JL"^^ . "Vennerstrom"^^ . "JL Vennerstrom"^^ . . "JE"^^ . "Nuss"^^ . "JE Nuss"^^ . . "AR"^^ . "Hermone"^^ . "AR Hermone"^^ . . "JJ"^^ . "Schmidt"^^ . "JJ Schmidt"^^ . . . . . . "Three-dimensional database mining identifies a unique chemotype that unites structurally diverse botulinum neurotoxin serotype a inhibitors in a three-zone pharmacophore (Plain Text)"^^ . . . "licence.txt"^^ . . . "Three-dimensional database mining identifies a unique chemotype that unites structurally diverse botulinum neurotoxin serotype a inhibitors in a three-zone pharmacophore (Other)"^^ . . . . . . "indexcodes.txt"^^ . . "HTML Summary of #19221 \n\nThree-dimensional database mining identifies a unique chemotype that unites structurally diverse botulinum neurotoxin serotype a inhibitors in a three-zone pharmacophore\n\n" . "text/html" . .