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BDBM50594768

E3L062187
Internal ID: BDB062187
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062187/BDB062187.sdf
Basic Properties
Compound ID
E3L062187
Internal ID
BDB062187
Molecular formula
C17H15N3O3
Molecular weight
309.325000
Exact mass
309.111341
XLogP
2.3396
TPSA
82.9500
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
UUXDJIVNVOOKFQ-LCYFTJDESA-N
SMILES
COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
Aliases
BDBM50594768 (preferred) (4Z)-2-anilino-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-imidazol-5-one (source_name) BDBM50594768 (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:BDBM50594768 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594768 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168285063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062187/BDB062187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062187/BDB062187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062187/BDB062187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062187/BDB062187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062187/BDB062187.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:BDBM50594768 IC50 33 nM High DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1