title: de novo design and synthesis of N-benzylanilines as new candidates for VEGFR tyrosine kinase inhibitors.
abstract: N-Benzylanilines were designed and synthesized as vascular endothelial growth factor (VEGF)-2 inhibitors using de novo drug design systems based on the X-ray structure of VEGFR-2 kinase domain. Among compounds synthesized, compound showed the most potent inhibitory activity toward VEGFR-2 (KDR) tyrosine kinase and its IC(50) value was 0.57 microM.
authors.affiliation: Department of Chemistry, Faculty of Science, Gakushuin University, 1-5-1 Mejiro, Toshima-ku, Tokyo 171-8588, Japan.
authors.forename: Masaharu
authors.initials: M
authors.lastname: Uno
authors.forename: Hyun Seung
authors.initials: HS
authors.lastname: Ban
authors.forename: Wataru
authors.initials: W
authors.lastname: Nabeyama
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Nakamura
mesh_terms: D000814:Aniline Compounds / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D002460:Cell Line; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D004730:Endothelium, Vascular / Q000187:drug effects / Q000201:enzymology; D006801:Humans; D008954:Models, Biological; D015394:Molecular Structure; D010766:Phosphorylation / Q000187:drug effects; D017434:Protein Structure, Tertiary / Q000187:drug effects; D040301:Vascular Endothelial Growth Factor Receptor-2 / Q000037:antagonists & inhibitors*
chemical_list: D000814:Aniline Compounds; D040301:Vascular Endothelial Growth Factor Receptor-2; C028443:benzylaniline