Molecular determinants of ligand binding modes in the histamine H 4 receptor: Linking ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) models to in silico guided receptor mutagenesis studies

Journal of Medicinal Chemistry

Volumn 54, Issue 23, 2011, Pages 8136-8147

  Istyastono, Enade P ^a   Nijmeijer, Saskia ^a   Lim, Herman D ^a   Van De Stolpe, Andrea ^a   Roumen, Luc ^a   Kooistra, Albert J ^a   Vischer, Henry F ^a   De Esch, Iwan J P ^a   Leurs, Rob ^a   De Graaf, Chris ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

1 (4 CYANOBENZYL) 3 CYCLOHEXYLTHIOUREA; 1 (TERT BUTYL) 3 CYCLOPENTYLTHIOUREA; 1 BENZYL 3 (3,4 DICHLOROBENZYL)THIOUREA; 1 BENZYL 3 (4 CHLOROBENZYL)THIOUREA; 1 BENZYL 3 CYCLOHEXYLTHIOUREA; 1 BENZYL 3 CYCLOPENTYLTHIOUREA; 1 BUTYL 3 (3,4 DICHLOROBENZYL)THIOUREA; 1 BUTYL 3 (4 CHLOROBENZYL)THIOUREA; 1 BUTYL 3 CYCLOPENTYLTHIOUREA; 1 CYCLOHEXYL 3 (3,4 DICHLOROBENZYL)THIOUREA; 1 CYCLOHEXYL 3 (4 NITROBENZYL)THIOUREA; 1 CYCLOHEXYL 3 CYCLOPENTYLTHIOUREA; 3 (1H IMIDAZOL 4 YL)PROPYL N (3,4 DICHLOROBENZYL) N' BENZYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N (3,4 DICHLOROBENZYL) N' BUTYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N (3,4 DICHLOROBENZYL) N' CYCLOHEXYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N (4 CHLOROBENZYL) N' BENZYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N (4 CHLOROBENZYL) N' BUTYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N (4 CHLOROBENZYL) N' CYCLOHEXYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N (4 CYANOBENZYL) N' CYCLOHEXYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N (4 NITROBENZYL) N' CYCLOHEXYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N BENZYL N' CYCLOHEXYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N BENZYL N' CYCLOPENTYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N BUTYL N' CYCLOPENTYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N CYCLOHEXYL N' CYCLOPENTYLCARBAMIMIDOTHIOATE; 3 (1H IMIDAZOL 4 YL)PROPYL N CYCLOPENTYL N' (TERT BUTYL)CARBAMIMIDOTHIOATE; CLOBENPROPIT; HISTAMINE H4 RECEPTOR; THIOUREA DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MUTAGENESIS; DRUG DESIGN; DRUG SYNTHESIS; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DYNAMICS; PROTEIN STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

CELL LINE, TUMOR; HISTAMINE ANTAGONISTS; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; IMIDAZOLES; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; MUTAGENESIS, SITE-DIRECTED; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, G-PROTEIN-COUPLED; RECEPTORS, HISTAMINE; RECEPTORS, HISTAMINE H3; STEREOISOMERISM; THIOUREA;

EID: 82555185524     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm201042n     Document Type: Article

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