balanol

Ligand id: 8142

Name: balanol

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 7
Rotatable bonds 9
Topological polar surface area 202.72
Molecular weight 550.16
XLogP 2.45
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
IUPAC Name
2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
Synonyms
azepinostatin
Database Links
CAS Registry No. 63590-19-2
ChEMBL Ligand CHEMBL60254
DrugBank Ligand DB04098
PubChem CID 5287736
RCSB PDB Ligand BA1
Search Google for chemical match using the InChIKey XYUFCXJZFZPEJD-XMSQKQJNSA-N
Search Google for chemicals with the same backbone XYUFCXJZFZPEJD
Search UniChem for chemical match using the InChIKey XYUFCXJZFZPEJD-XMSQKQJNSA-N
Search UniChem for chemicals with the same backbone XYUFCXJZFZPEJD
SynPHARM 81500 (in complex with beta adrenergic receptor kinase 1)
Wikipedia Balanol
Comments
Balanol is a fungal metabolite which acts as a non-selective ATP-competitive inhibitor of protein kinases A, G and C (AGC family kinases) [1-3]. Balanol is also reported to inhibit G protein-coupled receptor kinases (GRKs), with modest selectivity for the GRK2 family members, GRK2 and GRK3 [4].