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BDBM50635916

E3L064547
Internal ID: BDB064547
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB064547/BDB064547.sdf
Basic Properties
Compound ID
E3L064547
Internal ID
BDB064547
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 6780.00000000 nM
1 activity record(s) imported
InChIKey
LWJHBGGTQPDPRC-UHFFFAOYSA-O
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCNc1cc2c(cc1-3)OCO2
Aliases
BDBM50635916 (preferred) 17,18-Dimethoxy-5,7-dioxa-11-aza-14-azoniapentacyclo[12.8.0.02,10.04,8.016,21]docosa-1(14),2,4(8),9,15,17,19,21-octaene (source_name) BDBM50635916 (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:BDBM50635916 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635916 Open - 10.7270/Q28D01VV PMID: 38215590
PubChem CID177374324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc3[n+](cc2c1OC)CCNc1cc2c(cc1-3)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064547/BDB064547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064547/BDB064547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064547/BDB064547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064547/BDB064547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064547/BDB064547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50635916 IC50 6780 nM Low DOI: 10.7270/Q28D01VV
PMID: 38215590 		1