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BDBM50528255

E3L059447
Internal ID: BDB059447
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059447/BDB059447.sdf
Basic Properties
Compound ID
E3L059447
Internal ID
BDB059447
Molecular formula
C29H34NO4+
Molecular weight
460.594000
Exact mass
460.248235
XLogP
5.4816
TPSA
36.9200
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
DZQXUDWCCIDAFO-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)C[N+]1(Cc3ccccc3)CCCc3cc(OC)c(OC)cc3C1C2
Aliases
BDBM50528255 (preferred) 8-Benzyl-2,3,11,12-tetramethoxy-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-8-ium (source_name) BDBM50528255 (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:BDBM50528255 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528255 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
PubChem CID155524914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)C[N+]1(Cc3ccccc3)CCCc3cc(OC)c(OC)cc3C1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059447/BDB059447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059447/BDB059447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059447/BDB059447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059447/BDB059447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059447/BDB059447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528255 IC50 <10000 nM Uncertain DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1