BPKDi   Click here for help

GtoPdb Ligand ID: 9370

Synonyms: bipyridyl PKD inhibitor
Compound class: Synthetic organic
Comment: BPKDi inhibits all three protein kinase D isozymes at low nanomolar concentrations [1]. This tool compound has been used to show that PKD acts to phosphorylate class IIa histone deacetylases in cardiomyocytes during cardiac hypertrophy. Inhibition of this action by BPKDi suppresses cardiomyocyte hypertrophy.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 96.17
Molecular weight 380.23
XLogP 3.1
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)c1cc(nc(c1)c1ccnc(c1)NC1CCCCC1)N1CCNCC1
Isomeric SMILES NC(=O)c1cc(nc(c1)c1ccnc(c1)NC1CCCCC1)N1CCNCC1
InChI InChI=1S/C21H28N6O/c22-21(28)16-12-18(26-20(14-16)27-10-8-23-9-11-27)15-6-7-24-19(13-15)25-17-4-2-1-3-5-17/h6-7,12-14,17,23H,1-5,8-11H2,(H2,22,28)(H,24,25)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
bipyridyl PKD inhibitor
Database Links Click here for help
BindingDB Ligand 50324323
CAS Registry No. 1201673-28-0 (source: PubChem)
ChEMBL Ligand CHEMBL1214999
GtoPdb PubChem SID 328083472
PubChem CID 46901383
Search Google for chemical match using the InChIKey XNWDRALEEPGBHB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XNWDRALEEPGBHB
UniChem Compound Search for chemical match using the InChIKey XNWDRALEEPGBHB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XNWDRALEEPGBHB-UHFFFAOYSA-N