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BDBM50142086

E3L046558
Internal ID: BDB046558
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB046558/BDB046558.sdf
Basic Properties
Compound ID
E3L046558
Internal ID
BDB046558
Molecular formula
C23H21BrN4O
Molecular weight
449.352000
Exact mass
448.089873
XLogP
4.8232
TPSA
70.8300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NRBMDBVJQXIUPR-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1
Aliases
BDBM50142086 (preferred) 4-[3-(4-Bromophenyl)-6-(piperidin-4-ylmethoxy)pyrazin-2-yl]benzonitrile (source_name) BDBM50142086 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50142086 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50142086 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID127024953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046558/BDB046558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046558/BDB046558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046558/BDB046558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046558/BDB046558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046558/BDB046558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50142086 IC50 >10000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1