2G00 image
Deposition Date 2006-02-10
Release Date 2006-10-03
Last Version Date 2024-10-30
Entry Detail
PDB ID:
2G00
Keywords:
HYDROLASE
Title:
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
Biological Source:
Source Organism(s):
Homo sapiens (Taxon ID: 9606)
Method Details:
Experimental Method:
X-RAY DIFFRACTION
Resolution:
2.10 Å
R-Value Free:
0.28
R-Value Work:
0.26
Space Group:
P 21 21 21
2G00 validation report missing
Macromolecular Entities
Structures with similar UniProt ID
Protein Blast
Polymer Type:polypeptide(L)
Molecule:Coagulation factor X
Gene (Uniprot):F10
Chain IDs:A
Chain Length:234
Number of Molecules:1
Biological Source:Homo sapiens
UniProt ID:P00742 Pfam ID:PF00089, PF14670 EC:3.4.21.6
Structures with similar UniProt ID
Protein Blast
Polymer Type:polypeptide(L)
Molecule:Coagulation factor X
Gene (Uniprot):F10
Chain IDs:B (auth: L)
Chain Length:52
Number of Molecules:1
Biological Source:Homo sapiens
UniProt ID:P00742 Pfam ID:PF00089, PF14670 EC:3.4.21.6
Ligand Molecules
4QC
Primary Citation
Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties.
Bioorg. Med. Chem. Lett. 16 5584 5589 (2006)
PMID: 16963264 DOI: 10.1016/j.bmcl.2006.08.027

Abstact

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.

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Protein

Chemical

Disease

Primary Citation of related structures
2G00
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