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BDBM50466854

E3L057330
Internal ID: BDB057330
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB057330/BDB057330.sdf
Basic Properties
Compound ID
E3L057330
Internal ID
BDB057330
Molecular formula
C12H11N3O3
Molecular weight
245.238000
Exact mass
245.080041
XLogP
0.5429
TPSA
77.1500
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
PKEDBIGNILOTHW-XBXARRHUSA-N
SMILES
CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1N
Aliases
BDBM50466854 (preferred) (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-3-methylimidazol-4-one (source_name) BDBM50466854 (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:BDBM50466854 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466854 Open - 10.1021/acs.jmedchem.8b00185 PMID: 29985601
PubChem CID145986658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057330/BDB057330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057330/BDB057330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057330/BDB057330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057330/BDB057330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057330/BDB057330.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:BDBM50466854 IC50 490 nM Moderate DOI: 10.1021/acs.jmedchem.8b00185
PMID: 29985601 		1