E3Docker 2.0

5-Chloro-2-(4-nitrophenyl)-3(2H)-isothiazolone

E3L059449

Internal ID: BDB059449

Activity data available Local docking-ready structure

Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB059449/BDB059449.sdf

Basic Properties

Compound ID

E3L059449

Internal ID

BDB059449

Molecular formula

C9H5ClN2O3S

Molecular weight

256.670000

Exact mass

255.970941

XLogP

2.4606

TPSA

65.1400

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

16 / 2

Activity summary

IC50 unknown 2200.00000000 nM
1 activity record(s) imported

InChIKey

RBOAUBASDMUWJM-UHFFFAOYSA-N

SMILES

O=c1cc(Cl)sn1-c1ccc([N+](=O)[O-])cc1

Aliases

BDBM50528257 (preferred) 5-Chloro-2-(4-nitrophenyl)-3(2H)-isothiazolone (source_name) BDBM50528257 (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:BDBM50528257	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50528257	Open	-	10.1016/j.ejmech.2019.05.078 PMID: 31195169
PubChem	CID11184436	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=c1cc(Cl)sn1-c1ccc([N+](=O)[O-])cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059449/BDB059449.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059449/BDB059449.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059449/BDB059449.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059449/BDB059449.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059449/BDB059449.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50528257	IC50	2200 nM	Low	DOI: 10.1016/j.ejmech.2019.05.078 PMID: 31195169	1