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BDBM50579794

E3L061313
Internal ID: BDB061313
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB061313/BDB061313.sdf
Basic Properties
Compound ID
E3L061313
Internal ID
BDB061313
Molecular formula
C25H20N2O4
Molecular weight
412.445000
Exact mass
412.142307
XLogP
5.2402
TPSA
73.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 18400.00000000 nM
1 activity record(s) imported
InChIKey
QNCJLRPMBRJWGS-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(-c2ccc(CN3CCN(c4ccc5ccccc5c4)C3=O)o2)c1
Aliases
BDBM50579794 (preferred) 3-[5-[(3-Naphthalen-2-yl-2-oxoimidazolidin-1-yl)methyl]furan-2-yl]benzoic acid (source_name) BDBM50579794 (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:BDBM50579794 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579794 Open - 10.1016/j.bmcl.2021.128358 PMID: 34534674
PubChem CID166635948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(-c2ccc(CN3CCN(c4ccc5ccccc5c4)C3=O)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061313/BDB061313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061313/BDB061313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061313/BDB061313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061313/BDB061313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061313/BDB061313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50579794 IC50 18400 nM Low DOI: 10.1016/j.bmcl.2021.128358
PMID: 34534674 		1