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BDBM50528258

E3L059450
Internal ID: BDB059450
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059450/BDB059450.sdf
Basic Properties
Compound ID
E3L059450
Internal ID
BDB059450
Molecular formula
C28H27N2O6+
Molecular weight
487.532000
Exact mass
487.186363
XLogP
5.2535
TPSA
83.9400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
JJSPWTOGAFGDCI-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4ccc([N+](=O)[O-])cc4)c3c[n+]1CCC2
Aliases
BDBM50528258 (preferred) 2,3,11-trimethoxy-10-[(4-nitrophenyl)methoxy]-6,7-dihydro-5H-isoquinolino[3,2-a][2]benzazepin-8-ium (source_name) BDBM50528258 (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:BDBM50528258 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528258 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
PubChem CID155531683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4ccc([N+](=O)[O-])cc4)c3c[n+]1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059450/BDB059450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059450/BDB059450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059450/BDB059450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059450/BDB059450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059450/BDB059450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528258 IC50 <10000 nM Uncertain DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1