tubastatin A   Click here for help

GtoPdb Ligand ID: 9702

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Tubastatin A is a selective histone deacetylase (HDAC) 6 inhibitor. It is claimed as example 6 in patent US8748451 [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES ONC(=O)c1ccc(cc1)Cn1c2ccccc2c2c1CCN(C2)C
Isomeric SMILES ONC(=O)c1ccc(cc1)Cn1c2ccccc2c2c1CCN(C2)C
InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
InChI Key GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
Database Links Click here for help
BindingDB Ligand 50380399
ChEMBL Ligand CHEMBL2018302
GtoPdb PubChem SID 348353661
PubChem CID 49850262
RCSB PDB Ligand N9W
Search Google for chemical match using the InChIKey GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GOVYBPLHWIEHEJ
UniChem Compound Search for chemical match using the InChIKey GOVYBPLHWIEHEJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GOVYBPLHWIEHEJ-UHFFFAOYSA-N