compound 1 [PMID: 22795084]   Click here for help

GtoPdb Ligand ID: 7032

Synonyms: compound 1 (allosteric)
PDB Ligand
Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 95.15
Molecular weight 302.12
XLogP 2.8
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1ccc2c(c1)snn2)NCCC1=CCCCC1
Isomeric SMILES O=C(Nc1ccc2c(c1)snn2)NCCC1=CCCCC1
InChI InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)21-19-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 1 (allosteric)
Database Links Click here for help
ChEMBL Ligand CHEMBL2325441
GtoPdb PubChem SID 178103611
PubChem CID 53346504
Search Google for chemical match using the InChIKey GGXCUZHEJUJACD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GGXCUZHEJUJACD
SynPHARM 79359 (in complex with protein arginine methyltransferase 3)
UniChem Compound Search for chemical match using the InChIKey GGXCUZHEJUJACD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GGXCUZHEJUJACD-UHFFFAOYSA-N