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BDBM50594769

E3L062188
Internal ID: BDB062188
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062188/BDB062188.sdf
Basic Properties
Compound ID
E3L062188
Internal ID
BDB062188
Molecular formula
C17H13N3O3
Molecular weight
309.321204
Exact mass
309.108245
XLogP
2.3541
TPSA
71.9500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
PGPHHJBZEGSUNE-AAMUNQNUSA-N
SMILES
[2H]C1([2H])Oc2ccc(/C=C3\N=C(Nc4ccccc4)NC3=O)cc2O1
Aliases
BDBM50594769 (preferred) (4Z)-2-anilino-4-[(2,2-dideuterio-1,3-benzodioxol-5-yl)methylidene]-1H-imidazol-5-one (source_name) BDBM50594769 (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:BDBM50594769 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594769 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168291843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C1([2H])Oc2ccc(/C=C3\N=C(Nc4ccccc4)NC3=O)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062188/BDB062188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062188/BDB062188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062188/BDB062188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062188/BDB062188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062188/BDB062188.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:BDBM50594769 IC50 35 nM High DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1