< Back to small molecule database

2-Phenylisothiazol-3(2H)-one

E3L049479
Internal ID: BDB049479
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049479/BDB049479.sdf
Basic Properties
Compound ID
E3L049479
Internal ID
BDB049479
Molecular formula
C9H7NOS
Molecular weight
177.228000
Exact mass
177.024835
XLogP
1.8990
TPSA
22.0000
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 23000.00000000 nM
2 activity record(s) imported
InChIKey
VFUQPOSQUAVDEZ-UHFFFAOYSA-N
SMILES
O=c1ccsn1-c1ccccc1
Aliases
BDBM50240683 (preferred) 2-Phenylisothiazol-3(2H)-one (source_name) BDBM50240683 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50240683 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50240683 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240683 Open - 10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem CID11052198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccsn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049479/BDB049479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049479/BDB049479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049479/BDB049479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049479/BDB049479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049479/BDB049479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50240683 IC50 28000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50240683 IC50 23000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1