OF-1   Click here for help

GtoPdb Ligand ID: 9523

Synonyms: OF 1
PDB Ligand
Compound class: Synthetic organic
Comment: OF-1 is a small molecule inhibitor of the bromodomain proteins BRPF1/2/3 and is one of the chemical tools in the Structural Genomics Consortium's Epigenetic Probes Library. 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 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 90.71
Molecular weight 439.02
XLogP 2.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(cc1NS(=O)(=O)c1ccc(cc1C)Br)n(c(=O)n2C)C
Isomeric SMILES COc1cc2c(cc1NS(=O)(=O)c1ccc(cc1C)Br)n(c(=O)n2C)C
InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
InChI Key YUNQZQREIHWDQT-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
4-bromo-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-methylbenzene-1-sulfonamide
Synonyms Click here for help
OF 1
Database Links Click here for help
GtoPdb PubChem SID 336446909
PubChem CID 35397514
RCSB PDB Ligand 5XE
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SynPHARM 84275 (in complex with bromodomain and PHD finger containing 1)

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Tocris
OF 1
Cat. No. 5289