49847-44-1Relevant articles and documents
Approaches to design non-covalent inhibitors for human granzyme B (hGrB)
Kim, Mi-Sun,Buisson, Lauriane A.,Heathcote, Dean A.,Hu, Haipeng,Braddock, D. Christopher,Barrett, Anthony G. M.,Ashton-Rickardt, Philip G.,Snyder, James P.
, p. 8952 - 8965 (2015/02/19)
A structure-based design campaign for non-covalent small molecule inhibitors of human granzyme B was carried out by means of a virtual screening strategy employing three constraints and probe site-mapping with FTMAP to identify ligand "hot spots". In addition, new scaffolds of diverse structures were subsequently explored with ROCS shape-based superposition methods, following by Glide SP docking, induced fit docking and analysis of QikProp molecular properties. Novel classes of moderately active small molecule blockers (≥25 μM IC50 values) from commercially available libraries were identified, and three novel scaffolds have been synthesized by multi-step procedures. Furthermore, we provide an example of a comprehensive structure-based drug discovery approach to non-covalent inhibitors that relies on the X-ray structure of a covalently bound ligand and suggest that the design path may be compromised by alternative and unknown binding poses. This journal is
Synthesis of unsymmetrical sulfides derived from tetrazole-5-thiols
Hrabalek,Pus,Baranek,Kunes,Palat
, p. 183 - 189 (2007/10/03)
A series of unsymmetrical sulfides derived from I-substituted tetrazole-5-thiols was prepared by fusion of the corresponding 1-R-tetrazole-5-thiol sodium salt with 1-R′-5-halotetrazole. The structure was confirmed by 1H NMR and 13C NMR spectra. The target compounds were prepared in 50-80% yields.
Product and preparation of 1H-tetrazole-5-thiol derivatives
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, (2008/06/13)
The process for preparation of and the intermediate compounds such as 1H-tetrazole-5-thiol having the formula STR1 wherein R1 is alkyl, aminoalkyl, acylaminoalkyl, aryl, alkoxycarbonylaminoalkyl, halogen-substituted aryl or alkylamino-substituted aryl and R2 is hydrogen or arakyl, preferably benzyl. The compound is produced by reacting a substituted thiosemicarbazide with an aralkyl chloride, subjecting the resultant compound to diazotization, and reacting the resultant compound with a Friedel Crafts catalyst. Optionally, this may be further hydrolyzed when R1 is aminoalkyl and/or converted to conventional salts.