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5-Hydroxymethyl-2-phenylisothiazol-3(2H)-one

E3L049728
Internal ID: BDB049728
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049728/BDB049728.sdf
Basic Properties
Compound ID
E3L049728
Internal ID
BDB049728
Molecular formula
C10H9NO2S
Molecular weight
207.254000
Exact mass
207.035400
XLogP
1.3913
TPSA
42.2300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 109000.00000000 nM
1 activity record(s) imported
InChIKey
DSKXPWWYABRVCJ-UHFFFAOYSA-N
SMILES
O=c1cc(CO)sn1-c1ccccc1
Aliases
BDBM50247910 (preferred) 5-Hydroxymethyl-2-phenylisothiazol-3(2H)-one (source_name) BDBM50247910 (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:BDBM50247910 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247910 Open - 10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem CID44564515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(CO)sn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049728/BDB049728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049728/BDB049728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049728/BDB049728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049728/BDB049728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049728/BDB049728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247910 IC50 109000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1