tubastatin A

Ligand id: 9702

Name: tubastatin A

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 57.5
Molecular weight 335.16
XLogP 2.99
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
Comments
Tubastatin A is a selective histone deacetylase (HDAC) 6 inhibitor. It is claimed as example 6 in patent US8748451 [1].
Database Links
BindingDB Ligand 50380399
ChEMBL Ligand CHEMBL2018302
GtoPdb PubChem SID 348353661
PubChem CID 49850262
Search Google for chemical match using the InChIKey GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GOVYBPLHWIEHEJ
Search UniChem for chemical match using the InChIKey GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GOVYBPLHWIEHEJ