< Back to small molecule database

Cyqualon

E3L045286
Internal ID: BDB045286
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045286/BDB045286.sdf
Basic Properties
Compound ID
E3L045286
Internal ID
BDB045286
Molecular formula
C22H22O5
Molecular weight
366.413000
Exact mass
366.146724
XLogP
4.3350
TPSA
75.9900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 111000.00000000 nM
1 activity record(s) imported
InChIKey
DHKKONBXGAAFTB-OTYYAQKOSA-N
SMILES
COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
Aliases
BDBM50067033 (preferred) Cyqualon (source_name) BDBM50067033 (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:BDBM50067033 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50067033 Open - 10.1021/jm060943s PMID: 17348637
PubChem CID1550234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045286/BDB045286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045286/BDB045286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045286/BDB045286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045286/BDB045286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045286/BDB045286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50067033 IC50 111000 nM Low DOI: 10.1021/jm060943s
PMID: 17348637 		1