compound 31 [PMID: 20936789]

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Ligands
compound 31 [PMID: 20936789]

Ligand id: 8180

Name: compound 31 [PMID: 20936789]

Structure and Physico-chemical Properties

2D Structure

Calculated Physico-chemical Properties
Hydrogen bond acceptors	6
Hydrogen bond donors	2
Rotatable bonds	6
Topological polar surface area	120.03
Molecular weight	416.21
XLogP	1.26
No. Lipinski's rules broken	0

Molecular properties generated using the CDK

Classification
Compound class	Synthetic organic

IUPAC Name
(2R,3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2,3-dimethylpiperidine-4-carboxylic acid

IUPAC Name

(2R,3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2,3-dimethylpiperidine-4-carboxylic acid

Database Links
ChEMBL Ligand	CHEMBL1276848
GtoPdb PubChem SID	249565860
PubChem CID	49837564
Search Google for chemical match using the InChIKey	YPKLAWUGDWZBMV-OUCADQQQSA-N
Search Google for chemicals with the same backbone	YPKLAWUGDWZBMV
Search UniChem for chemical match using the InChIKey	YPKLAWUGDWZBMV-OUCADQQQSA-N
Search UniChem for chemicals with the same backbone	YPKLAWUGDWZBMV

Comments
Compound 31 is a derivative designed to aid the identification of structural elements of the binding pocket of NIMA-related kinase 2 (NEK2) which determine selectivity of inhibitor binding [1].

Comments

Compound 31 is a derivative designed to aid the identification of structural elements of the binding pocket of NIMA-related kinase 2 (NEK2) which determine selectivity of inhibitor binding [1].