< Back to small molecule database

(Z)-2-Hydroxy-6-(4-(pentyloxy)styryl)benzoic acid

E3L052617
Internal ID: BDB052617
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB052617/BDB052617.sdf
Basic Properties
Compound ID
E3L052617
Internal ID
BDB052617
Molecular formula
C20H22O4
Molecular weight
326.392000
Exact mass
326.151809
XLogP
4.8298
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 662000.00000000 nM
1 activity record(s) imported
InChIKey
JZTUSBQKQHUSQE-FLIBITNWSA-N
SMILES
CCCCCOc1ccc(/C=C\c2cccc(O)c2C(=O)O)cc1
Aliases
BDBM50324038 (preferred) (Z)-2-Hydroxy-6-(4-(pentyloxy)styryl)benzoic acid (source_name) BDBM50324038 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50324038 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324038 Open - 10.1016/j.bmc.2010.06.089 PMID: 20655754
PubChem CID46927927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1ccc(/C=C\c2cccc(O)c2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052617/BDB052617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052617/BDB052617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052617/BDB052617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052617/BDB052617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052617/BDB052617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50324038 IC50 662000 nM Low DOI: 10.1016/j.bmc.2010.06.089
PMID: 20655754 		1