PFI-4   Click here for help

GtoPdb Ligand ID: 8575

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 the bromodomain-containing protein, BRPF1. BRPF proteins 1, 2 and 3 provide the scaffold for the formation of MYST complexes which play essential functions in DNA repair, recombination, replication and activation of transcription. PFI-4 is selective for the BRPF1B isoform. The BRPF1A isoform contains an amino acid insertion which prevents its binding to acetylated histone peptides.
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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 5
Topological polar surface area 68.5
Molecular weight 380.18
XLogP 2.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(c(=O)n2C)C
Isomeric SMILES COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(c(=O)n2C)C
InChI InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)
InChI Key QCIJLRJBZDBVDB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide
Database Links Click here for help
GtoPdb PubChem SID 252166776
PubChem CID 40642506
RCSB PDB Ligand 5XF
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SynPHARM 82372 (in complex with bromodomain and PHD finger containing 1)

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Tocris
PFI 4
Cat. No. 5576