Cation-π interactions in CREBBP bromodomain inhibition: an electrostatic model for small-molecule binding affinity and selectivity

Organic and Biomolecular Chemistry

Volumn 14, Issue 46, 2016, Pages 10926-10938

  Cortopassi, Wilian A ^a   Kumar, Kiran ^a   Paton, Robert S ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; AROMATIC COMPOUNDS; AROMATIZATION; BINS; ELECTROSTATICS; LIGANDS; MOLECULES; POSITIVE IONS; PROTEINS; QUANTUM THEORY;

CATION-PI INTERACTIONS; ELECTROSTATIC POTENTIAL SURFACE; ELECTROSTATIC POTENTIALS; GENERALIZED BORN SURFACE AREAS (GBSA); NON-COVALENT INTERACTION; POISSON BOLTZMANN SURFACE AREAS (PBSA); PROTEIN-LIGAND INTERACTIONS; SMALL-MOLECULE BINDINGS;

BINDING ENERGY;

EID: 84998772555     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/c6ob02234k     Document Type: Article

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