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].
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2D Structure
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Physico-chemical Properties
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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
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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
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