E3Docker 2.0

6-Bromo-3-(4-methylbenzoyl)-1-benzofuran-4,5-dione

E3L047127

Internal ID: BDB047127

Activity data available Local docking-ready structure

Dock with P29375

Structure

/e3_file/ligand_db/generated/BDB047127/BDB047127.sdf

Basic Properties

Compound ID

E3L047127

Internal ID

BDB047127

Molecular formula

C16H9BrO4

Molecular weight

345.148000

Exact mass

343.968421

XLogP

3.3202

TPSA

64.3500

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

21 / 3

Activity summary

IC50 unknown 5000.00000000 nM
1 activity record(s) imported

InChIKey

WKICJUBXSOGMSG-UHFFFAOYSA-N

SMILES

Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3)cc1

Aliases

BDBM50163392 (preferred) 6-Bromo-3-(4-methylbenzoyl)-1-benzofuran-4,5-dione (source_name) BDBM50163392 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50163392	medium ; target=Lysine-specific demethylase 5A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50163392	Open	-	10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem	CID1736340	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047127/BDB047127.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047127/BDB047127.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047127/BDB047127.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047127/BDB047127.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047127/BDB047127.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50163392	IC50	5000 nM	Low	DOI: 10.1016/j.bmcl.2016.03.048 PMID: 27020306	1