E3Docker 2.0

BDBM50292406

E3L051186

Internal ID: BDB051186

Activity data available Local docking-ready structure

Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB051186/BDB051186.sdf

Basic Properties

Compound ID

E3L051186

Internal ID

BDB051186

Molecular formula

C12H11N3O3

Molecular weight

245.238000

Exact mass

245.080041

XLogP

0.5429

TPSA

77.1500

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

18 / 3

Activity summary

IC50 unknown 430.00000000 nM
5 activity record(s) imported

InChIKey

PKEDBIGNILOTHW-UHFFFAOYSA-N

SMILES

CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1N

Aliases

BDBM50292406 (preferred) 2-Amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one (source_name) BDBM50292406 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50292406	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50292406	Open	-	10.1021/jm200274d; 10.1021/jm301034u; 10.7270/Q2FN1B7V; 10.7270/Q2X92GJT; 10.1021/acs.jmedchem.3c01888 PMID: 21615147; 22998443; 34928152; 36876904; 38051674
PubChem	CID85100215	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1N	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051186/BDB051186.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051186/BDB051186.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051186/BDB051186.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051186/BDB051186.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051186/BDB051186.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50292406	IC50	430 nM	Moderate	DOI: 10.7270/Q2FN1B7V PMID: 34928152	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50292406	IC50	1500 nM	Low	DOI: 10.1021/jm200274d PMID: 21615147	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50292406	IC50	2730 nM	Low	DOI: 10.1021/acs.jmedchem.3c01888 PMID: 38051674	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50292406	IC50	2730 nM	Low	DOI: 10.7270/Q2X92GJT PMID: 36876904	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50292406	IC50	2000 nM	Low	DOI: 10.1021/jm301034u PMID: 22998443	1