2g00

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(New page: 200px<br /> <applet load="2g00" size="450" color="white" frame="true" align="right" spinBox="true" caption="2g00, resolution 2.100&Aring;" /> '''Factor Xa in compl...)
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Revision as of 20:06, 12 November 2007

Image:2g00.gif

2g00, resolution 2.100Å

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Factor Xa in complex with the inhibitor 3-(6-(2'-((dimethylamino)methyl)-4-biphenylyl)-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide

Contents

Overview

The bicyclic dihydropyrazolopyridinone scaffold allowed for incorporation, of multiple P1 moieties with subnanomolar binding affinities for blood, coagulation factor Xa. The compound, 3-[6-(2'-dimethylaminomethyl-biphenyl-4-yl)-7-oxo-3-trifluoro-methyl-4,5,6, ,7-tetrahydro-pyrazolo[3,4-c]pyridine-l-yl]-benzamide 6d shows good fXa, potency, selectivity, in vivo efficacy and oral bioavailability. Compound, 6d was selected for further pre-clinical evaluations.

Disease

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

About this Structure

2G00 is a Protein complex structure of sequences from Homo sapiens with 4QC as ligand. Active as Coagulation factor Xa, with EC number 3.4.21.6 Full crystallographic information is available from OCA.

Reference

Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties., Pinto DJ, Galemmo RA Jr, Quan ML, Orwat MJ, Clark C, Li R, Wells B, Woerner F, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, He K, Wexler RR, Lam PY, Bioorg Med Chem Lett. 2006 Nov 1;16(21):5584-9. Epub 2006 Sep 11. PMID:16963264

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