< Back to small molecule database

2,6-Bis(3,4-dihydroxybenzylidene)cyclohexanone

E3L045284
Internal ID: BDB045284
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045284/BDB045284.sdf
Basic Properties
Compound ID
E3L045284
Internal ID
BDB045284
Molecular formula
C20H18O5
Molecular weight
338.359000
Exact mass
338.115424
XLogP
3.7290
TPSA
97.9900
HBA / HBD
5 / 4
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 233000.00000000 nM
1 activity record(s) imported
InChIKey
JZODVJPLOFJTJZ-VOMDNODZSA-N
SMILES
O=C1/C(=C/c2ccc(O)c(O)c2)CCC/C1=C\c1ccc(O)c(O)c1
Aliases
BDBM50067027 (preferred) 2,6-Bis(3,4-dihydroxybenzylidene)cyclohexanone (source_name) BDBM50067027 (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:BDBM50067027 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50067027 Open - 10.1021/jm060943s PMID: 17348637
PubChem CID5467476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1/C(=C/c2ccc(O)c(O)c2)CCC/C1=C\c1ccc(O)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045284/BDB045284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045284/BDB045284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045284/BDB045284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045284/BDB045284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045284/BDB045284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50067027 IC50 233000 nM Low DOI: 10.1021/jm060943s
PMID: 17348637 		1