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5-Acetoxymethyl-2-phenylisothiazol-3(2H)-one

E3L049732
Internal ID: BDB049732
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049732/BDB049732.sdf
Basic Properties
Compound ID
E3L049732
Internal ID
BDB049732
Molecular formula
C12H11NO3S
Molecular weight
249.291000
Exact mass
249.045964
XLogP
1.9621
TPSA
48.3000
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 162000.00000000 nM
1 activity record(s) imported
InChIKey
HZJCGGUJUFKGKR-UHFFFAOYSA-N
SMILES
CC(=O)OCc1cc(=O)n(-c2ccccc2)s1
Aliases
BDBM50247914 (preferred) 5-Acetoxymethyl-2-phenylisothiazol-3(2H)-one (source_name) BDBM50247914 (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:BDBM50247914 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247914 Open - 10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem CID44564517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OCc1cc(=O)n(-c2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049732/BDB049732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049732/BDB049732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049732/BDB049732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049732/BDB049732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049732/BDB049732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247914 IC50 162000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1