< Back to small molecule database

5-Benzoyl-1,3-dibenzyl-1,3-diazinane-2,4,6-trione

E3L045486
Internal ID: BDB045486
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045486/BDB045486.sdf
Basic Properties
Compound ID
E3L045486
Internal ID
BDB045486
Molecular formula
C25H20N2O4
Molecular weight
412.445000
Exact mass
412.142307
XLogP
3.6767
TPSA
74.7600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
ILBMLQVDTUJJKC-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
Aliases
BDBM50081171 (preferred) 5-Benzoyl-1,3-dibenzyl-1,3-diazinane-2,4,6-trione (source_name) BDBM50081171 (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:BDBM50081171 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081171 Open - 10.1021/jm5019687 PMID: 25730130
PubChem CID118735269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045486/BDB045486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045486/BDB045486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045486/BDB045486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045486/BDB045486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045486/BDB045486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081171 Kd 2400 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1