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)
Database Links
ChEMBL Ligand CHEMBL2325441
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)
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.