compound 1 [PMID: 22795084]

Ligand id: 7032

Name: compound 1 [PMID: 22795084]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 95.15
Molecular weight 302.12
XLogP 3.18
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-(1,2,3-benzothiadiazol-6-yl)-1-[2-(cyclohex-1-en-1-yl)ethyl]urea
Synonyms
compound 1 (allosteric)
Comments
This compound is an allosteric inhibitor of PRMT3 [1]. The X-ray structure of compound 1 co-crystalised with PRMT shows binding at a novel site, distinct from the SAM (S-adenosyl methionime) and substrate peptide binding pockets [1]. The Protein Databank (PDB) ID for this structure is 3SMQ, with the ligand called TDU rather than compound 1.
Database Links
ChEMBL Ligand CHEMBL2325441
GtoPdb PubChem SID 178103611
PubChem CID 53346504
RCSB PDB Ligand TDU
Search Google for chemical match using the InChIKey GGXCUZHEJUJACD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GGXCUZHEJUJACD
Search UniChem for chemical match using the InChIKey GGXCUZHEJUJACD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GGXCUZHEJUJACD
SynPHARM 79359 (in complex with protein arginine methyltransferase 3)