E3Docker 2.0

BDBM50300417

E3L051482

Internal ID: BDB051482

Activity data available Local docking-ready structure

Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB051482/BDB051482.sdf

Basic Properties

Compound ID

E3L051482

Internal ID

BDB051482

Molecular formula

C19H35NO2S2

Molecular weight

373.628000

Exact mass

373.210921

XLogP

6.3439

TPSA

45.0600

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

24 / 1

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

XQOXCGDCQZWLSJ-UHFFFAOYSA-N

SMILES

CCCCCCCCCCCCSc1cc(=O)n(C(C)(C)C)[s+]1[O-]

Aliases

BDBM50300417 (preferred) 2-Tert-butyl-5-(dodecylthio)isothiazol-3(2H)-one-1-oxide (source_name) BDBM50300417 (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:BDBM50300417	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50300417	Open	-	10.1016/j.ejmech.2009.07.025 PMID: 19683843
PubChem	CID44612937	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCCCCCCCSc1cc(=O)n(C(C)(C)C)[s+]1[O-]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051482/BDB051482.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051482/BDB051482.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051482/BDB051482.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051482/BDB051482.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051482/BDB051482.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50300417	IC50	>10000 nM	Low	DOI: 10.1016/j.ejmech.2009.07.025 PMID: 19683843	1