E3Docker 2.0

Methyl 4-(5-chloro-3-oxoisothiazol-2(3H)-yl)pentanoate

E3L049713

Internal ID: BDB049713

Activity data available Local docking-ready structure

Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB049713/BDB049713.sdf

Basic Properties

Compound ID

E3L049713

Internal ID

BDB049713

Molecular formula

C9H12ClNO3S

Molecular weight

249.719000

Exact mass

249.022642

XLogP

1.9065

TPSA

48.3000

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

15 / 1

Activity summary

IC50 unknown 2800.00000000 nM
1 activity record(s) imported

InChIKey

VQNCFSGNWCSLCN-UHFFFAOYSA-N

SMILES

COC(=O)CCCCn1sc(Cl)cc1=O

Aliases

BDBM50247841 (preferred) Methyl 4-(5-chloro-3-oxoisothiazol-2(3H)-yl)pentanoate (source_name) BDBM50247841 (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:BDBM50247841	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50247841	Open	-	10.1016/j.bmc.2008.12.008 PMID: 19111471
PubChem	CID44564428	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)CCCCn1sc(Cl)cc1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049713/BDB049713.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049713/BDB049713.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049713/BDB049713.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049713/BDB049713.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049713/BDB049713.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50247841	IC50	2800 nM	Low	DOI: 10.1016/j.bmc.2008.12.008 PMID: 19111471	1