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5-Chloro-2-ethylisothiazol-3(2H)-one

E3L049708
Internal ID: BDB049708
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049708/BDB049708.sdf
Basic Properties
Compound ID
E3L049708
Internal ID
BDB049708
Molecular formula
C5H6ClNOS
Molecular weight
163.629000
Exact mass
162.985862
XLogP
1.5831
TPSA
22.0000
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
9 / 1
Activity summary
IC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
MMONDPHQMXRZDG-UHFFFAOYSA-N
SMILES
CCn1sc(Cl)cc1=O
Aliases
BDBM50247820 (preferred) 5-Chloro-2-ethylisothiazol-3(2H)-one (source_name) BDBM50247820 (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:BDBM50247820 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247820 Open - 10.1016/j.bmc.2008.12.008; 10.1016/j.ejmech.2009.07.025 PMID: 19111471; 19683843
PubChem CID10197845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1sc(Cl)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049708/BDB049708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049708/BDB049708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049708/BDB049708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049708/BDB049708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049708/BDB049708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247820 IC50 3000 nM Low DOI: 10.1016/j.bmc.2008.12.008
PMID: 19111471 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247820 IC50 3000 nM Low DOI: 10.1016/j.ejmech.2009.07.025
PMID: 19683843 		1