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6-Fluoro-2-(4-methylphenyl)-1,2-benzothiazol-3-one

E3L053361
Internal ID: BDB053361
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053361/BDB053361.sdf
Basic Properties
Compound ID
E3L053361
Internal ID
BDB053361
Molecular formula
C14H10FNOS
Molecular weight
259.305000
Exact mass
259.046713
XLogP
3.4997
TPSA
22.0000
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 3690.00000000 nM
1 activity record(s) imported
InChIKey
XQPPJOAKKIVUQW-UHFFFAOYSA-N
SMILES
Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
Aliases
BDBM50346579 (preferred) 6-Fluoro-2-(4-methylphenyl)-1,2-benzothiazol-3-one (source_name) BDBM50346579 (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:BDBM50346579 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346579 Open - 10.1016/j.bmc.2011.01.063 PMID: 21353783
PubChem CID1519964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053361/BDB053361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053361/BDB053361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053361/BDB053361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053361/BDB053361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053361/BDB053361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346579 IC50 3690 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1