< Back to small molecule database

4,5-Dichloro-2-ethylisothiazol-3(2H)-one

E3L051492
Internal ID: BDB051492
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB051492/BDB051492.sdf
Basic Properties
Compound ID
E3L051492
Internal ID
BDB051492
Molecular formula
C5H5Cl2NOS
Molecular weight
198.074000
Exact mass
196.946890
XLogP
2.2365
TPSA
22.0000
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
10 / 1
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
CULLRSWFYPMIDP-UHFFFAOYSA-N
SMILES
CCn1sc(Cl)c(Cl)c1=O
Aliases
BDBM50300427 (preferred) 4,5-Dichloro-2-ethylisothiazol-3(2H)-one (source_name) BDBM50300427 (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:BDBM50300427 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300427 Open - 10.1016/j.ejmech.2009.07.025 PMID: 19683843
PubChem CID12889060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1sc(Cl)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051492/BDB051492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051492/BDB051492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051492/BDB051492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051492/BDB051492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051492/BDB051492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50300427 IC50 2400 nM Low DOI: 10.1016/j.ejmech.2009.07.025
PMID: 19683843 		1