compound 6a [PMID: 18942826]   Click here for help

GtoPdb Ligand ID: 8744

Synonyms: lutidinic acid
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 6a inhibits the demethylase activity of lysine (K)-specific demethylase 4E (KDM4E, a.k.a. JMJD2E) and lysine (K)-specific demethylase 4A (KDM4A, a.k.a. JMJD2A) [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 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 87.49
Molecular weight 167.02
XLogP -2.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(=O)c1ccnc(c1)C(=O)O
Isomeric SMILES OC(=O)c1ccnc(c1)C(=O)O
InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChI Key MJIVRKPEXXHNJT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
pyridine-2,4-dicarboxylic acid
Synonyms Click here for help
lutidinic acid
Database Links Click here for help
CAS Registry No. 499-80-9 (source: PubChem)
ChEMBL Ligand CHEMBL316034
GtoPdb PubChem SID 252827402
PubChem CID 10365
RCSB PDB Ligand PD2
Search Google for chemical match using the InChIKey MJIVRKPEXXHNJT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MJIVRKPEXXHNJT
Search UniChem for chemical match using the InChIKey MJIVRKPEXXHNJT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MJIVRKPEXXHNJT
SynPHARM 82694 (in complex with lysine demethylase 4A)
82695 (in complex with lysine demethylase 4E)