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BDBM50594803

E3L062222
Internal ID: BDB062222
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062222/BDB062222.sdf
Basic Properties
Compound ID
E3L062222
Internal ID
BDB062222
Molecular formula
C17H15N3O2
Molecular weight
293.326000
Exact mass
293.116427
XLogP
2.6340
TPSA
62.7200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
XSEOLUNNBOQVET-PTNGSMBKSA-N
SMILES
COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1
Aliases
BDBM50594803 (preferred) (2Z,5Z)-5-(4-methoxybenzylidene)-2-(phenylimino)-4-imidazolidinone (source_name) BDBM50594803 (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:BDBM50594803 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594803 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID135747162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062222/BDB062222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062222/BDB062222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062222/BDB062222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062222/BDB062222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062222/BDB062222.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:BDBM50594803 IC50 220 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1