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BDBM50635913

E3L064544
Internal ID: BDB064544
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064544/BDB064544.sdf
Basic Properties
Compound ID
E3L064544
Internal ID
BDB064544
Molecular formula
C22H22NO5+
Molecular weight
380.420000
Exact mass
380.149249
XLogP
3.7128
TPSA
50.0300
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
OUOFAKPYAHJDGR-UHFFFAOYSA-N
SMILES
COc1cc2cc3[n+](cc2cc1OC)CCCCOc1cc2c(cc1-3)OCO2
Aliases
BDBM50635913 (preferred) 20,21-Dimethoxy-5,7,11-trioxa-16-azoniapentacyclo[14.8.0.02,10.04,8.018,23]tetracosa-1(24),2,4(8),9,16,18,20,22-octaene (source_name) BDBM50635913 (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:BDBM50635913 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635913 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc3[n+](cc2cc1OC)CCCCOc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064544/BDB064544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064544/BDB064544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064544/BDB064544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064544/BDB064544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064544/BDB064544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635913 IC50 >20000 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1