Pd-catalyzed direct C-H bond functionalization of spirocyclic σ1 ligands: Generation of a pharmacophore model and analysis of the reverse binding mode by Docking into a 3D homology model of the σ1 receptor

Journal of Medicinal Chemistry

Volumn 55, Issue 18, 2012, Pages 8047-8065

  Meyer, Christina ^a   Schepmann, Dirk ^a   Yanagisawa, Shuichi ^b   Yamaguchi, Junichiro ^b   Dal Col, Valentina ^c   Laurini, Erik ^c   Itami, Kenichiro ^b   Pricl, Sabrina ^c   Wünsch, Bernhard ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b NAGOYA UNIVERSITY   (Japan)

^c UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

1 BENZYL 2' PHENYL 4',5' DIHYDROSPIRO[PIPERIDINE 4',7' THIENO[2,3 C]PYRAN; 1 BENZYL 3' PHENYL 4',5' DIHYDROSPIRO[PIPERIDINE 4,7' THIENO[2,3 C]PYRAN; 1 BENZYL 5' METHOXY 2' PHENYL 4',5' DIHYDROSPIRO[PIPERIDINE 4,7' THIENO[2,3 C]PYRAN; 1 BENZYL 5' METHOXY 3' PHENYL 4',5' DIHYDROSPIRO[PIPERIDINE 4,7' THIENO[2,3 C]PYRAN; 1 BENZYL 6' METHOXY 2' PHENYL 6',7' DIHYDROSPIRO[PIPERIDINE 1 BENZYL 6' METHOXY 2' PHENYL 6',7' DIHYDROSPIRO[PIPERIDINE 4,4' THIENO[3,2 C]PYRAN]; CARBON; DI 2 TOLYLGUANIDINE; GUANIDINE DERIVATIVE; HALOPERIDOL; HYDROGEN; IODOARENE DERIVATIVE; PALLADIUM; PALLADIUM COMPLEX; THIOPHENE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; ARYLATION; BINDING AFFINITY; CATALYSIS; CHEMICAL BOND; CORRELATION ANALYSIS; DRUG DESIGN; DRUG SYNTHESIS; HYDROPHOBICITY; MOLECULAR DOCKING; PHARMACOPHORE; POISSON DISTRIBUTION;

CATALYSIS; DRUG DESIGN; HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; PALLADIUM; PROTEIN BINDING; RECEPTORS, SIGMA; REPRODUCIBILITY OF RESULTS; SEQUENCE HOMOLOGY, AMINO ACID; SPIRO COMPOUNDS; STEREOISOMERISM; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84866856929     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm300894h     Document Type: Article

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