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BDBM50594793

E3L062212
Internal ID: BDB062212
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062212/BDB062212.sdf
Basic Properties
Compound ID
E3L062212
Internal ID
BDB062212
Molecular formula
C21H21N5O3
Molecular weight
391.431000
Exact mass
391.164440
XLogP
1.7637
TPSA
87.2200
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
JBFOGRDEYAYPMV-BOPFTXTBSA-N
SMILES
O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
Aliases
BDBM50594793 (preferred) (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-piperazin-1-ylanilino)-1H-imidazol-5-one (source_name) BDBM50594793 (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:BDBM50594793 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594793 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168292520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062212/BDB062212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062212/BDB062212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062212/BDB062212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062212/BDB062212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062212/BDB062212.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:BDBM50594793 IC50 410 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1