941591-03-3

Upstream product

• 52449-43-1 (4-chloro-phenyl)-acetic acid methyl ester 
• 1875-88-3 2-(4-Chlorophenyl)ethanol 
• 1878-66-6 4-chlorophenylacetic Acid 
• 38383-32-3 1-chloro-2-nitro-4-vinylbenzene 
• 109-76-2 Trimethylenediamine 

Relevant academic research and scientific papers

Structure-guided optimization of small molecules inhibiting human immunodeficiency virus 1 Tat association with the human coactivator p300/CREB binding protein-associated factor

Human immunodeficiency virus 1 (HIV-1) trans-activator Tat recruits the human transcriptional coactivator PCAF (p300/CREB binding protein-associated factor) to facilitate transcription of the integrated HIV-1 provirus. We report here structure-based lead optimization of small-molecule inhibitors that block selectively Tat and PCAF association in cells. Our lead optimization was guided by grand-canonical ensemble simulation of the receptor/lead complex that leads to definition of chemical modifications with improved lead affinity through displacing weakly bound water molecules at the ligand-receptor interface.