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BDBM50627394

E3L063849
Internal ID: BDB063849
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063849/BDB063849.sdf
Basic Properties
Compound ID
E3L063849
Internal ID
BDB063849
Molecular formula
C21H22N4O2
Molecular weight
362.433000
Exact mass
362.174276
XLogP
3.2129
TPSA
79.5200
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 7
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
BUDHVVXPBGMAPV-FMQZQXMHSA-N
SMILES
O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncoc2c1
Aliases
BDBM50627394 (preferred) (5Z)-2-(1-adamantylimino)-5-(1,3-benzoxazol-6-ylmethylidene)imidazolidin-4-one (source_name) BDBM50627394 (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:BDBM50627394 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627394 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID168147541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncoc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063849/BDB063849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063849/BDB063849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063849/BDB063849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063849/BDB063849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063849/BDB063849.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:BDBM50627394 IC50 62 nM High DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1