NI-57   Click here for help

GtoPdb Ligand ID: 8573

PDB Ligand
Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 109.57
Molecular weight 383.09
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(c(=O)n2C)C
Isomeric SMILES COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(c(=O)n2C)C
InChI InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
InChI Key UEMQPCYDWCSVCU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-methoxybenzenesulfonamide
Database Links Click here for help
GtoPdb PubChem SID 252166774
PubChem CID 91827373
RCSB PDB Ligand LS8
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Tocris
NI 57
Cat. No. 5546