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BDBM50627384

E3L063839
Internal ID: BDB063839
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063839/BDB063839.sdf
Basic Properties
Compound ID
E3L063839
Internal ID
BDB063839
Molecular formula
C19H23N5O
Molecular weight
337.427000
Exact mass
337.190260
XLogP
2.7124
TPSA
71.3100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QMTWBCDTINIGKH-WJDWOHSUSA-N
SMILES
Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
Aliases
BDBM50627384 (preferred) (5Z)-2-cycloheptylimino-5-[(1-methylbenzimidazol-5-yl)methylidene]imidazolidin-4-one (source_name) BDBM50627384 (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:BDBM50627384 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627384 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID172448108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063839/BDB063839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063839/BDB063839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063839/BDB063839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063839/BDB063839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063839/BDB063839.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:BDBM50627384 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1