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2-(3,4,5-trifluorophenyl)isothiazol-3(2H)-one

E3L049705
Internal ID: BDB049705
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049705/BDB049705.sdf
Basic Properties
Compound ID
E3L049705
Internal ID
BDB049705
Molecular formula
C9H4F3NOS
Molecular weight
231.198000
Exact mass
230.996569
XLogP
2.3163
TPSA
22.0000
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
XIAFGGOZQFZYQD-UHFFFAOYSA-N
SMILES
O=c1ccsn1-c1cc(F)c(F)c(F)c1
Aliases
BDBM50247615 (preferred) 2-(3,4,5-trifluorophenyl)isothiazol-3(2H)-one (source_name) BDBM50247615 (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:BDBM50247615 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247615 Open - 10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem CID44564055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccsn1-c1cc(F)c(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049705/BDB049705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049705/BDB049705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049705/BDB049705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049705/BDB049705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049705/BDB049705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247615 IC50 3100 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1