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2-Ethyl-3-isothiazolone

E3L049718
Internal ID: BDB049718
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049718/BDB049718.sdf
Basic Properties
Compound ID
E3L049718
Internal ID
BDB049718
Molecular formula
C5H7NOS
Molecular weight
129.184000
Exact mass
129.024835
XLogP
0.9297
TPSA
22.0000
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
8 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ASKFWACWQQZSSS-UHFFFAOYSA-N
SMILES
CCn1sccc1=O
Aliases
BDBM50247846 (preferred) 2-Ethyl-3-isothiazolone (source_name) BDBM50247846 (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:BDBM50247846 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247846 Open - 10.1016/j.bmc.2008.12.008 PMID: 19111471
PubChem CID10148995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1sccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049718/BDB049718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049718/BDB049718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049718/BDB049718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049718/BDB049718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049718/BDB049718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247846 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2008.12.008
PMID: 19111471 		1