bromo-deaza-SAH

Ligand id: 7018

Name: bromo-deaza-SAH

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 195.04
Molecular weight 461.04
XLogP -2.68
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Database Links
BindingDB Ligand 50431676
ChEMBL Ligand CHEMBL2349526
PubChem CID 53339032
RCSB PDB Ligand SX0
Search Google for chemical match using the InChIKey DIULHULFPSIBAK-TWBCTODHSA-N
Search Google for chemicals with the same backbone DIULHULFPSIBAK
Search UniChem for chemical match using the InChIKey DIULHULFPSIBAK-TWBCTODHSA-N
Search UniChem for chemicals with the same backbone DIULHULFPSIBAK
SynPHARM 83037 (in complex with DOT1 like histone lysine methyltransferase)
79339 (in complex with DOT1 like histone lysine methyltransferase)
Comments
Bromo-deaza-SAH is a small molecule inhibitor of the chromatin modifying enzymes DOT1-like histone H3K79 methyltransferase (DOT1L) and DNA (cytosine-5-)-methyltransferase 1 (DNMT1).