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BDBM50635917

E3L064548
Internal ID: BDB064548
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064548/BDB064548.sdf
Basic Properties
Compound ID
E3L064548
Internal ID
BDB064548
Molecular formula
C20H19N2O4+
Molecular weight
351.382000
Exact mass
351.133934
XLogP
2.9657
TPSA
52.8300
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 3390.00000000 nM
1 activity record(s) imported
InChIKey
FDRDZKOWIONKOX-UHFFFAOYSA-O
SMILES
COc1cc2cc3[n+](cc2cc1OC)CCNc1cc2c(cc1-3)OCO2
Aliases
BDBM50635917 (preferred) 18,19-Dimethoxy-5,7-dioxa-11-aza-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) BDBM50635917 (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:BDBM50635917 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635917 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc3[n+](cc2cc1OC)CCNc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064548/BDB064548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064548/BDB064548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064548/BDB064548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064548/BDB064548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064548/BDB064548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635917 IC50 3390 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1