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BDBM50635912

E3L064543
Internal ID: BDB064543
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064543/BDB064543.sdf
Basic Properties
Compound ID
E3L064543
Internal ID
BDB064543
Molecular formula
C21H20NO5+
Molecular weight
366.393000
Exact mass
366.133599
XLogP
3.3227
TPSA
50.0300
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
RHSWNHDLJWVNEB-UHFFFAOYSA-N
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCCOc1cc2c(cc1-3)OCO2
Aliases
BDBM50635912 (preferred) 18,19-Dimethoxy-5,7,11-trioxa-15-azoniapentacyclo[13.8.0.02,10.04,8.017,22]tricosa-1(15),2,4(8),9,16,18,20,22-octaene (source_name) BDBM50635912 (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:BDBM50635912 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635912 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc3[n+](cc2c1OC)CCCOc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064543/BDB064543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064543/BDB064543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064543/BDB064543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064543/BDB064543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064543/BDB064543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635912 IC50 >20000 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1