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1,3,5-Tribenzyl-1,3-diazinane-2,4,6-trione

E3L045487
Internal ID: BDB045487
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045487/BDB045487.sdf
Basic Properties
Compound ID
E3L045487
Internal ID
BDB045487
Molecular formula
C25H22N2O3
Molecular weight
398.462000
Exact mass
398.163043
XLogP
4.0365
TPSA
57.6900
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
SFFBIIMMBIRGKT-UHFFFAOYSA-N
SMILES
O=C1C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
Aliases
BDBM50081172 (preferred) 1,3,5-Tribenzyl-1,3-diazinane-2,4,6-trione (source_name) BDBM50081172 (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:BDBM50081172 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081172 Open - 10.1021/jm5019687 PMID: 25730130
PubChem CID268735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(Cc2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045487/BDB045487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045487/BDB045487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045487/BDB045487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045487/BDB045487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045487/BDB045487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50081172 Kd 110 nM Moderate DOI: 10.1021/jm5019687
PMID: 25730130 		1