I-BRD9

Ligand id: 8397

Name: I-BRD9

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 126.95
Molecular weight 497.11
XLogP 5.28
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-(1,1-dioxo-1λ6-thian-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]-4H,5H-thieno[3,2-c]pyridine-2-carboximidamide
Synonyms
compound 45 [PMID 25856009] | GSK602
Database Links
PubChem CID 91668541
RCSB PDB Ligand H1B
Search Google for chemical match using the InChIKey WRUWGLUCNBMGPS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WRUWGLUCNBMGPS
Search UniChem for chemical match using the InChIKey WRUWGLUCNBMGPS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WRUWGLUCNBMGPS
SynPHARM 82102 (in complex with bromodomain containing 9)
Comments
This structure was drawn from the Structural Genomics Consortium's chemical probe page for I-BRD9 [1]. I-BRD9 is the first selective tool compound which will be useful in resolving the biological function of bromodomain containing 9 (BRD9) [2]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.