E3Docker 2.0

5-Chloro-2-(3-methoxycarbonylpropyl)-3-isothiazolone

E3L049712

Internal ID: BDB049712

Activity data available Local docking-ready structure

Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB049712/BDB049712.sdf

Basic Properties

Compound ID

E3L049712

Internal ID

BDB049712

Molecular formula

C8H10ClNO3S

Molecular weight

235.692000

Exact mass

235.006992

XLogP

1.5164

TPSA

48.3000

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

14 / 1

Activity summary

IC50 unknown 2500.00000000 nM
1 activity record(s) imported

InChIKey

MHGPTTDXFIMHMY-UHFFFAOYSA-N

SMILES

COC(=O)CCCn1sc(Cl)cc1=O

Aliases

BDBM50247840 (preferred) 5-Chloro-2-(3-methoxycarbonylpropyl)-3-isothiazolone (source_name) BDBM50247840 (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:BDBM50247840	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50247840	Open	-	10.1016/j.bmc.2008.12.008 PMID: 19111471
PubChem	CID19425177	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)CCCn1sc(Cl)cc1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049712/BDB049712.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049712/BDB049712.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049712/BDB049712.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049712/BDB049712.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049712/BDB049712.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50247840	IC50	2500 nM	Low	DOI: 10.1016/j.bmc.2008.12.008 PMID: 19111471	1