GSK2801   Click here for help

GtoPdb Ligand ID: 8233

Synonyms: KB-146016
PDB Ligand
Compound class: Synthetic organic
Comment: GSK2801 is reported by the Structural Genomics Consortium (SGC) to be a selective inhibitor of the ubiquitously expressed bromodomain containing proteins BAZ2A and BAZ2B [3]. BAZ2A is essential for heterochromatin formation leading to transcriptional silencing of certain rRNAs [1]. BAZ2B may be involved in regulating nucleosome mobilization by the ATP-dependent chromatin remodeling factor ISWI [2]. Click here to link to the SGC's full list of epigenetics probes.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 73.23
Molecular weight 371.12
XLogP 4.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCOc1ccn2c(c1)c(cc2C(=O)C)c1ccccc1S(=O)(=O)C
Isomeric SMILES CCCOc1ccn2c(c1)c(cc2C(=O)C)c1ccccc1S(=O)(=O)C
InChI InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
InChI Key KHWCPNJRJCNVRI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(7-(2-methylsulfonyl-phenyl)-4-propoxy-1-aza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-ethanone
Synonyms Click here for help
KB-146016
Database Links Click here for help
GtoPdb PubChem SID 249565913
PubChem CID 73010930
RCSB PDB Ligand 3WQ
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SynPHARM 81847 (in complex with bromodomain adjacent to zinc finger domain 2B)

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Tocris
GSK 2801
Cat. No. 5635