< Back to small molecule database

BDBM50635910

E3L064541
Internal ID: BDB064541
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064541/BDB064541.sdf
Basic Properties
Compound ID
E3L064541
Internal ID
BDB064541
Molecular formula
C20H18NO5+
Molecular weight
352.366000
Exact mass
352.117949
XLogP
2.9326
TPSA
50.0300
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 1510.00000000 nM
1 activity record(s) imported
InChIKey
BELSGZBENOMCNV-UHFFFAOYSA-N
SMILES
COc1cc2cc3[n+](cc2cc1OC)CCOc1cc2c(cc1-3)OCO2
Aliases
BDBM50635910 (preferred) 18,19-Dimethoxy-5,7,11-trioxa-14-azoniapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(22),2,4(8),9,14,16,18,20-octaene (source_name) BDBM50635910 (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:BDBM50635910 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635910 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID170453221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc3[n+](cc2cc1OC)CCOc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064541/BDB064541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064541/BDB064541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064541/BDB064541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064541/BDB064541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064541/BDB064541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635910 IC50 1510 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1