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2,6-Bis(3-carboxy-4-hydroxybenzylidene)cyclohexanone

E3L048505
Internal ID: BDB048505
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB048505/BDB048505.sdf
Basic Properties
Compound ID
E3L048505
Internal ID
BDB048505
Molecular formula
C22H18O7
Molecular weight
394.379000
Exact mass
394.105253
XLogP
3.7142
TPSA
132.1300
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 168000.00000000 nM
1 activity record(s) imported
InChIKey
VLKHOGUOIBBDSJ-VOMDNODZSA-N
SMILES
O=C1/C(=C/c2ccc(O)c(C(=O)O)c2)CCC/C1=C\c1ccc(O)c(C(=O)O)c1
Aliases
BDBM50207588 (preferred) 2,6-Bis(3-carboxy-4-hydroxybenzylidene)cyclohexanone (source_name) BDBM50207588 (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:BDBM50207588 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207588 Open - 10.1021/jm060943s PMID: 17348637
PubChem CID16203604 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(C(=O)O)c2)CCC/C1=C\c1ccc(O)c(C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048505/BDB048505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048505/BDB048505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048505/BDB048505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048505/BDB048505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048505/BDB048505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50207588 IC50 168000 nM Low DOI: 10.1021/jm060943s
PMID: 17348637 		1