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1wu1

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(New page: 200px<br /> <applet load="1wu1" size="450" color="white" frame="true" align="right" spinBox="true" caption="1wu1, resolution 2.30&Aring;" /> '''Factor Xa in comple...)
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Revision as of 17:48, 12 November 2007

Image:1wu1.gif

1wu1, resolution 2.30Å

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Factor Xa in complex with the inhibitor 4-[(5-chloroindol-2-yl)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-yl) pyrimidin-2-yl]carbonyl]piperazine

Contents

Overview

Compound 7 was identified as the active metabolite of 6 by HPLC and mass, spectral analysis. Modification of lead compound 7 by transformation of, its N-oxide 6-6 biaryl ring system and fused aromatics produced a series, of non-basic fXa inhibitors with excellent potency in anti-fXa and, anticoagulant assays. The optimized compounds 73b and 75b showed sub to, one digit micromolar anticoagulant activity (PTCT2). Particularly, anti-fXa activity was detected in plasma of rats orally administered with, 1mg/kg of compound 75b.

Disease

Known disease associated with this structure: Factor X deficiency OMIM:[227600]

About this Structure

1WU1 is a Protein complex structure of sequences from Homo sapiens with CA and D91 as ligands. Active as Coagulation factor Xa, with EC number 3.4.21.6 Full crystallographic information is available from OCA.

Reference

Design, synthesis, and biological activity of non-basic compounds as factor Xa inhibitors: SAR study of S1 and aryl binding sites., Komoriya S, Haginoya N, Kobayashi S, Nagata T, Mochizuki A, Suzuki M, Yoshino T, Horino H, Nagahara T, Suzuki M, Isobe Y, Furugoori T, Bioorg Med Chem. 2005 Jun 2;13(12):3927-54. PMID:15911309

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