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BDBM50627400

E3L063855
Internal ID: BDB063855
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063855/BDB063855.sdf
Basic Properties
Compound ID
E3L063855
Internal ID
BDB063855
Molecular formula
C22H25N5O
Molecular weight
375.476000
Exact mass
375.205910
XLogP
2.9584
TPSA
71.3100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 7
Activity summary
IC50 unknown 363.00000000 nM
1 activity record(s) imported
InChIKey
FANUXQYVRUHAAH-LSCVHKIXSA-N
SMILES
Cn1ncc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
Aliases
BDBM50627400 (preferred) (5Z)-2-(1-adamantylimino)-5-[(1-methylindazol-5-yl)methylidene]imidazolidin-4-one (source_name) BDBM50627400 (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:BDBM50627400 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627400 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID168147466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063855/BDB063855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063855/BDB063855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063855/BDB063855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063855/BDB063855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063855/BDB063855.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:BDBM50627400 IC50 363 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1