E3Docker 2.0

4-Methyl-5-methoxy-2-phenyl-isothiazol-3(2H)-one

E3L049704

Internal ID: BDB049704

Activity data available Local docking-ready structure

Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB049704/BDB049704.sdf

Basic Properties

Compound ID

E3L049704

Internal ID

BDB049704

Molecular formula

C11H11NO2S

Molecular weight

221.281000

Exact mass

221.051050

XLogP

2.2160

TPSA

31.2300

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

15 / 2

Activity summary

IC50 > 200000.00000000 nM
1 activity record(s) imported

InChIKey

BVDNZBXHYHKKSR-UHFFFAOYSA-N

SMILES

COc1sn(-c2ccccc2)c(=O)c1C

Aliases

BDBM50247614 (preferred) 4-Methyl-5-methoxy-2-phenyl-isothiazol-3(2H)-one (source_name) BDBM50247614 (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:BDBM50247614	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50247614	Open	-	10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem	CID44564054	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1sn(-c2ccccc2)c(=O)c1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049704/BDB049704.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049704/BDB049704.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049704/BDB049704.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049704/BDB049704.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049704/BDB049704.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50247614	IC50	>200000 nM	Low	DOI: 10.1016/j.bmc.2008.11.079 PMID: 19101154	1