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BDBM50528260

E3L059452
Internal ID: BDB059452
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059452/BDB059452.sdf
Basic Properties
Compound ID
E3L059452
Internal ID
BDB059452
Molecular formula
C22H24NO4+
Molecular weight
366.437000
Exact mass
366.169985
XLogP
3.7749
TPSA
40.8000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 420.00000000 nM
2 activity record(s) imported
InChIKey
NXUDYLIIVCFLEY-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CCC2
Aliases
BDBM50528260 (preferred) 2,3,11,12-tetramethoxy-6,7-dihydro-5H-isoquinolino[3,2-a][2]benzazepin-8-ium (source_name) BDBM50528260 (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:BDBM50528260 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528260 Open - 10.1016/j.ejmech.2019.05.078; 10.1016/j.ejmech.2020.112861 PMID: 31195169; 33045661
PubChem CID155525894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059452/BDB059452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059452/BDB059452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059452/BDB059452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059452/BDB059452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059452/BDB059452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528260 IC50 420 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528260 IC50 <10000 nM Uncertain DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1