< Back to small molecule database

BDBM50635915

E3L064546
Internal ID: BDB064546
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064546/BDB064546.sdf
Basic Properties
Compound ID
E3L064546
Internal ID
BDB064546
Molecular formula
C22H22NO6+
Molecular weight
396.419000
Exact mass
396.144164
XLogP
2.9492
TPSA
59.2600
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 5870.00000000 nM
1 activity record(s) imported
InChIKey
GLSVXIDBPGTLDP-UHFFFAOYSA-N
SMILES
COc1cc2cc3[n+](cc2cc1OC)CCOCCOc1cc2c(cc1-3)OCO2
Aliases
BDBM50635915 (preferred) 21,22-Dimethoxy-5,7,11,14-tetraoxa-17-azoniapentacyclo[15.8.0.02,10.04,8.019,24]pentacosa-1(25),2,4(8),9,17,19,21,23-octaene (source_name) BDBM50635915 (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:BDBM50635915 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635915 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc3[n+](cc2cc1OC)CCOCCOc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064546/BDB064546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064546/BDB064546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064546/BDB064546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064546/BDB064546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064546/BDB064546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635915 IC50 5870 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1