< Back to small molecule database

BDBM50635918

E3L064549
Internal ID: BDB064549
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064549/BDB064549.sdf
Basic Properties
Compound ID
E3L064549
Internal ID
BDB064549
Molecular formula
C21H21N2O4+
Molecular weight
365.409000
Exact mass
365.149584
XLogP
3.3558
TPSA
52.8300
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 9690.00000000 nM
1 activity record(s) imported
InChIKey
OSPRUZSFBNLPOC-UHFFFAOYSA-O
SMILES
COc1cc2cc3[n+](cc2cc1OC)CCCNc1cc2c(cc1-3)OCO2
Aliases
BDBM50635918 (preferred) 19,20-Dimethoxy-5,7-dioxa-11-aza-15-azoniapentacyclo[13.8.0.02,10.04,8.017,22]tricosa-1(23),2,4(8),9,15,17,19,21-octaene (source_name) BDBM50635918 (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:BDBM50635918 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635918 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc3[n+](cc2cc1OC)CCCNc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064549/BDB064549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064549/BDB064549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064549/BDB064549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064549/BDB064549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064549/BDB064549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635918 IC50 9690 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1