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BDBM50347750

E3L053425

Internal ID: BDB053425

Activity data available Local docking-ready structure

Dock with P51617 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB053425/BDB053425.sdf

Basic Properties

Compound ID

E3L053425

Internal ID

BDB053425

Molecular formula

C17H13N3O3

Molecular weight

307.309000

Exact mass

307.095691

XLogP

2.3541

TPSA

71.9500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

23 / 4

Activity summary

IC50 unknown 14.00000000 nM
9 activity record(s) imported

InChIKey

PGPHHJBZEGSUNE-UHFFFAOYSA-N

SMILES

O=C1NC(Nc2ccccc2)=NC1=Cc1ccc2c(c1)OCO2

Aliases

BDBM50347750 (preferred) 2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (source_name) BDBM50347750 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50347750	medium ; target=Interleukin-1 receptor-associated kinase 1
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50347750	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50347750	Open	-	10.1021/jm301034u; 10.1021/jm200274d; 10.1016/j.ejmech.2013.01.035; 10.7270/Q2FN1B7V; 10.7270/Q2X92GJT; 10.1021/acs.jmedchem.3c00884; 10.1021/acs.jmedchem.3c01888 PMID: 22998443; 21615147; 23454515; 34928152; 36876904; 37487467; 38051674
PubChem	CID137118627	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C1NC(Nc2ccccc2)=NC1=Cc1ccc2c(c1)OCO2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053425/BDB053425.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053425/BDB053425.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053425/BDB053425.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053425/BDB053425.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053425/BDB053425.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:BDBM50347750	IC50	73 nM	High	DOI: 10.1021/jm301034u PMID: 22998443	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50347750	IC50	>10000 nM	Low	DOI: 10.7270/Q2X92GJT PMID: 36876904	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50347750	IC50	631 nM	Moderate	DOI: 10.1021/acs.jmedchem.3c01888 PMID: 38051674	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50347750	IC50	35 nM	High	DOI: 10.1021/jm200274d PMID: 21615147	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50347750	IC50	14 nM	High	DOI: 10.7270/Q2FN1B7V PMID: 34928152	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50347750	IC50	220 nM	Moderate	DOI: 10.1016/j.ejmech.2013.01.035 PMID: 23454515	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50347750	IC50	14 nM	High	DOI: 10.1021/acs.jmedchem.3c00884 PMID: 37487467	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50347750	Kd	450 nM	Moderate	DOI: 10.1021/jm301034u PMID: 22998443	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50347750	Kd	930 nM	Moderate	DOI: 10.1021/jm301034u PMID: 22998443	1