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BDBM50635930

E3L064561
Internal ID: BDB064561
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064561/BDB064561.sdf
Basic Properties
Compound ID
E3L064561
Internal ID
BDB064561
Molecular formula
C21H18NO3+
Molecular weight
332.379000
Exact mass
332.128120
XLogP
4.1138
TPSA
35.4800
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
PKTKDAQBJHXSPG-UHFFFAOYSA-N
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCc1c-3oc2ccccc12
Aliases
BDBM50635930 (preferred) 16,17-Dimethoxy-3-oxa-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene (source_name) BDBM50635930 (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:BDBM50635930 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635930 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc3[n+](cc2c1OC)CCc1c-3oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064561/BDB064561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064561/BDB064561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064561/BDB064561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064561/BDB064561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064561/BDB064561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635930 IC50 >20000 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1