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BDBM50562135

E3L060633
Internal ID: BDB060633
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060633/BDB060633.sdf
Basic Properties
Compound ID
E3L060633
Internal ID
BDB060633
Molecular formula
C19H21NO4
Molecular weight
327.380000
Exact mass
327.147058
XLogP
3.1816
TPSA
70.9500
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
MUAOWZOXUPYUNB-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)C1Cc3cc(O)c(O)cc3NC1CC2
Aliases
BDBM50562135 (preferred) 2,3-Dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol (source_name) BDBM50562135 (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:BDBM50562135 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562135 Open - 10.1016/j.ejmech.2020.112861 PMID: 33045661
PubChem CID162658719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)C1Cc3cc(O)c(O)cc3NC1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060633/BDB060633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060633/BDB060633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060633/BDB060633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060633/BDB060633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060633/BDB060633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50562135 IC50 690 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1