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BDBM50528243

E3L059435
Internal ID: BDB059435
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059435/BDB059435.sdf
Basic Properties
Compound ID
E3L059435
Internal ID
BDB059435
Molecular formula
C28H30NO4+
Molecular weight
444.551000
Exact mass
444.216935
XLogP
5.1931
TPSA
36.9200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
YIOYIDNMGMLLPO-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1OC)C[N+]1(Cc3ccccc3)CCCc3cc4c(cc3C1C2)OCO4
Aliases
BDBM50528243 (preferred) 14-Benzyl-17,18-dimethoxy-5,7-dioxa-14-azoniapentacyclo[12.8.0.02,10.04,8.016,21]docosa-2,4(8),9,16(21),17,19-hexaene (source_name) BDBM50528243 (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:BDBM50528243 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528243 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
PubChem CID155559731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1OC)C[N+]1(Cc3ccccc3)CCCc3cc4c(cc3C1C2)OCO4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059435/BDB059435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059435/BDB059435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059435/BDB059435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059435/BDB059435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059435/BDB059435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528243 IC50 1800 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1