Dynamics of hERG closure allow novel insights into hERG blocking by small molecules

Journal of Chemical Information and Modeling

Volumn 54, Issue 8, 2014, Pages 2320-2333

  Schmidtke, Peter ^a,b   Ciantar, Marine ^a   Theret, Isabelle ^a   Ducrot, Pierre ^a  

^a INSTITUT DE RECHERCHES SERVIER   (France)

^b Discngine   (France)

Author keywords

[No Author keywords available]

Indexed keywords

LEAD COMPOUNDS;

DRUG DISCOVERY; HEART ARRHYTHMIAS; ION CHANNEL; REPOLARIZATION; ROUTINE TESTS; SMALL MOLECULES; SUDDEN DEATHS; TARGET ACTIVITY;

DYNAMICS;

DOFETILIDE; ERG1 POTASSIUM CHANNEL; HYBRID PROTEIN; KCNB1 PROTEIN, HUMAN; LIGAND; MOLECULAR LIBRARY; PHENETHYLAMINE DERIVATIVE; POTASSIUM CHANNEL BLOCKING AGENT; POTASSIUM CHANNEL HERG; POTASSIUM CHANNEL KV1.2; PROTEIN BINDING; SHAB POTASSIUM CHANNEL; SULFONAMIDE;

ANTAGONISTS AND INHIBITORS; BINDING SITE; CELL MEMBRANE; CHANNEL GATING; CHEMISTRY; DOSE RESPONSE; DRUG EFFECTS; HEK293 CELL LINE; HUMAN; IC50; ION TRANSPORT; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; PHARMACOLOGY; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; STRUCTURAL HOMOLOGY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

BINDING SITES; CELL MEMBRANE; DOSE-RESPONSE RELATIONSHIP, DRUG; ETHER-A-GO-GO POTASSIUM CHANNELS; HEK293 CELLS; HUMANS; INHIBITORY CONCENTRATION 50; ION CHANNEL GATING; ION TRANSPORT; KV1.2 POTASSIUM CHANNEL; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PHENETHYLAMINES; POTASSIUM CHANNEL BLOCKERS; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; RECOMBINANT FUSION PROTEINS; SHAB POTASSIUM CHANNELS; SMALL MOLECULE LIBRARIES; STRUCTURAL HOMOLOGY, PROTEIN; STRUCTURE-ACTIVITY RELATIONSHIP; SULFONAMIDES; THERMODYNAMICS;

EID: 84906546169     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5001373     Document Type: Article

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