NI-57

Ligand id: 8573

Name: NI-57

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 107.88
Molecular weight 383.09
XLogP 2.26
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-methoxybenzenesulfonamide
Database Links
PubChem CID 91827373
RCSB PDB Ligand LS8
Search Google for chemical match using the InChIKey UEMQPCYDWCSVCU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UEMQPCYDWCSVCU
Search UniChem for chemical match using the InChIKey UEMQPCYDWCSVCU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UEMQPCYDWCSVCU
Comments
This compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection, is a useful tool for studying the function of bromodomains in BRPF1, -2 (HGNC gene symbol BRD1) and -3 proteins. BRPF1/2/3 provide the scaffold for the formation of MYST complexes which play essential functions in DNA repair, recombination, replication and activation of transcription.