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BDBM50081166

E3L045481
Internal ID: BDB045481
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045481/BDB045481.sdf
Basic Properties
Compound ID
E3L045481
Internal ID
BDB045481
Molecular formula
C19H3N2O5
Molecular weight
339.242000
Exact mass
339.004196
XLogP
1.4216
TPSA
97.4900
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
SGQXMWLCZULDRH-UHFFFAOYSA-N
SMILES
[C][C]([C])[C]N1C(=O)C(=[C]c2ccc([O])c([O])c2)C(=O)N([C][C]([C])[C])C1=O
Aliases
BDBM50081166 (preferred) BDBM50081166 (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:BDBM50081166 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081166 Open - 10.1021/jm5019687 PMID: 25730130
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]([C])[C]N1C(=O)C(=[C]c2ccc([O])c([O])c2)C(=O)N([C][C]([C])[C])C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045481/BDB045481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045481/BDB045481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045481/BDB045481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045481/BDB045481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045481/BDB045481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081166 IC50 5400 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1