Abstract：
:A structure-based virtual screening (SBVS) was conducted on a ligand-supported homology model of the human histamine H4 receptor (hH4R). More than 8.7 million 3D structures derived from different vendor databases were investigated by docking to the hH4R binding site using FlexX. A total of 255 selected compounds were tested by radioligand binding assay and 16 of them possessed significant [(3)H]histamine displacement. Several novel scaffolds were identified that can be used to develop selective H4 ligands in the future. As far as we know, this is the first SBVS reported on H4R, representing one of the largest virtual screens validated by the biological evaluation of the virtual hits.
journal_name
J Med Chemjournal_title
Journal of medicinal chemistryauthors
Kiss R,Kiss B,Könczöl A,Szalai F,Jelinek I,László V,Noszál B,Falus A,Keseru GMdoi
10.1021/jm7014777subject
Has Abstractpub_date
2008-06-12 00:00:00pages
3145-53issue
11eissn
0022-2623issn
1520-4804journal_volume
51pub_type
杂志文章abstract：:Using an NMR-based fragment screening and X-ray crystal structure-based assembly, starting with millimolar ligands for both the catalytic site and the second phosphotyrosine binding site, we have identified a small-molecule inhibitor of protein tyrosine phosphatase 1B with low micromolar inhibition constant, high sele...
journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm034122o
更新日期：2003-09-25 00:00:00
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pub_type： 杂志文章
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更新日期：2007-11-29 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00102a013
更新日期：1992-11-27 00:00:00
abstract：:Peroxisome proliferator-activated receptor gamma (PPARγ) is a ligand-mediated transcription factor with roles in glucose, lipid, and lipoprotein homeostasis, and PPARγ ligands are expected have therapeutic potential in these as well as other areas. We report here the design, synthesis, crystallographic analysis, and c...
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pub_type： 杂志文章
doi：10.1021/jm960546p
更新日期：1997-04-25 00:00:00
abstract：:Fifteen 7-substituted 4-hydroxyquinoline-3-carboxylic acids have been designed to minimize covariance between the physicochemical substituent parameters: pi, MR, and sigmap. The molecules have been synthesized and evaluated for their ability to inhibit the respiration of Ehrlich ascites cells as a whole cell model and...
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更新日期：2004-04-08 00:00:00
abstract：:A series of peptidyl alpha-ketoacids and alpha-ketoesters was synthesized and studied as mu-calpain inhibitors. Docking studies revealed that the mu-calpain inhibitory activity of the compounds is influenced by hydrogen bonding interactions and the potential for ionic interaction with active site residues as well as p...
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doi：10.1021/jm800182c
更新日期：2008-07-24 00:00:00
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更新日期：2014-11-13 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00011a018
更新日期：1995-05-26 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00163a061
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00027a005
更新日期：1994-01-07 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00109a006
更新日期：1991-05-01 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00382a018
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journal_title：Journal of medicinal chemistry
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更新日期：2006-11-02 00:00:00
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journal_title：Journal of medicinal chemistry
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更新日期：1987-12-01 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00112a036
更新日期：1991-08-01 00:00:00
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journal_title：Journal of medicinal chemistry
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更新日期：2012-07-12 00:00:00
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更新日期：1996-02-16 00:00:00
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更新日期：1977-07-01 00:00:00
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journal_title：Journal of medicinal chemistry
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doi：10.1021/jm980472c
更新日期：1999-05-20 00:00:00
abstract：:Forty-eight cationically substituted pentamidine congeners possessing benzofuran rings were synthesized by a copper mediated heteroannulation of substituted o-iodophenols with phenyl acetylenes. Activities of compounds 1-48 against Trypanosoma brucei rhodesiense, Plasmodium falciparum, and Leishmania donovani and cyto...
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更新日期：1988-06-01 00:00:00
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pub_type： 杂志文章
doi：10.1021/jm00161a046
更新日期：1986-11-01 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm0498102
更新日期：2004-07-29 00:00:00
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journal_title：Journal of medicinal chemistry
pub_type： 杂志文章
doi：10.1021/jm00164a060
更新日期：1990-02-01 00:00:00
