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BDBM50627588

E3L064043
Internal ID: BDB064043
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064043/BDB064043.sdf
Basic Properties
Compound ID
E3L064043
Internal ID
BDB064043
Molecular formula
C22H25N5O3
Molecular weight
407.474000
Exact mass
407.195740
XLogP
2.0914
TPSA
89.4300
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
FSEAAXKTTYQGAY-AQTBWJFISA-N
SMILES
COc1ccc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)cc1O
Aliases
BDBM50627588 (preferred) (4Z)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-imidazol-5-one (source_name) BDBM50627588 (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:BDBM50627588 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627588 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID172452785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064043/BDB064043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064043/BDB064043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064043/BDB064043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064043/BDB064043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064043/BDB064043.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:BDBM50627588 IC50 15 nM High DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1