E3Docker 2.0

2-(4-Dimethylaminoaniline)-isothiazol-3(2H)-one

E3L049730

Internal ID: BDB049730

Activity data available Local docking-ready structure

Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB049730/BDB049730.sdf

Basic Properties

Compound ID

E3L049730

Internal ID

BDB049730

Molecular formula

C11H12N2OS

Molecular weight

220.297000

Exact mass

220.067034

XLogP

1.9650

TPSA

25.2400

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

15 / 2

Activity summary

IC50 unknown 5400.00000000 nM
1 activity record(s) imported

InChIKey

RNESYWMDMJMUDJ-UHFFFAOYSA-N

SMILES

CN(C)c1ccc(-n2sccc2=O)cc1

Aliases

BDBM50247912 (preferred) 2-(4-Dimethylaminoaniline)-isothiazol-3(2H)-one (source_name) BDBM50247912 (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:BDBM50247912	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50247912	Open	-	10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem	CID11252989	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)c1ccc(-n2sccc2=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049730/BDB049730.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049730/BDB049730.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049730/BDB049730.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049730/BDB049730.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049730/BDB049730.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50247912	IC50	5400 nM	Low	DOI: 10.1016/j.bmc.2008.11.079 PMID: 19101154	1