E3Docker 2.0

BDBM50163436

E3L047131

Internal ID: BDB047131

Activity data available Local docking-ready structure

Dock with P29375

Structure

/e3_file/ligand_db/generated/BDB047131/BDB047131.sdf

Basic Properties

Compound ID

E3L047131

Internal ID

BDB047131

Molecular formula

C20H19ClN2O2

Molecular weight

354.837000

Exact mass

354.113506

XLogP

4.1535

TPSA

40.6200

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

IC50 unknown 83000.00000000 nM
1 activity record(s) imported

InChIKey

YSGHYVVKRNBODQ-UHFFFAOYSA-N

SMILES

CCN(C1=C(Cl)C(=O)N(c2cccc(C)c2C)C1=O)c1ccccc1

Aliases

BDBM50163436 (preferred) 3-chloro-1-(2,3-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione (source_name) BDBM50163436 (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:BDBM50163436	medium ; target=Lysine-specific demethylase 5A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50163436	Open	-	10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem	CID992337	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN(C1=C(Cl)C(=O)N(c2cccc(C)c2C)C1=O)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047131/BDB047131.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047131/BDB047131.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047131/BDB047131.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047131/BDB047131.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047131/BDB047131.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50163436	IC50	83000 nM	Low	DOI: 10.1016/j.bmcl.2016.03.048 PMID: 27020306	1