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BDBM50081159

E3L045474
Internal ID: BDB045474
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045474/BDB045474.sdf
Basic Properties
Compound ID
E3L045474
Internal ID
BDB045474
Molecular formula
C25H14N2O4
Molecular weight
406.397000
Exact mass
406.095357
XLogP
3.8731
TPSA
77.5900
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
COTVZVWJPQWQBQ-UHFFFAOYSA-N
SMILES
[O]c1ccc([C]=C2C(=O)N([C]c3ccccc3)C(=O)N([C]c3ccccc3)C2=O)cc1
Aliases
BDBM50081159 (preferred) BDBM50081159 (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:BDBM50081159 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081159 Open - 10.1021/jm5019687 PMID: 25730130
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O]c1ccc([C]=C2C(=O)N([C]c3ccccc3)C(=O)N([C]c3ccccc3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045474/BDB045474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045474/BDB045474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045474/BDB045474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045474/BDB045474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045474/BDB045474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081159 IC50 2100 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1