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BDBM50594798

E3L062217
Internal ID: BDB062217
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062217/BDB062217.sdf
Basic Properties
Compound ID
E3L062217
Internal ID
BDB062217
Molecular formula
C22H21FN4O3
Molecular weight
408.433000
Exact mass
408.159769
XLogP
2.2458
TPSA
66.4000
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
HLOKDFAILZNLKF-AQTBWJFISA-N
SMILES
O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2
Aliases
BDBM50594798 (preferred) (4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-imidazol-5-one (source_name) BDBM50594798 (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:BDBM50594798 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594798 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168281871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(N2CCN(c3ccc(F)cc3)CC2)=N/C1=C\c1ccc2c(c1)OCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062217/BDB062217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062217/BDB062217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062217/BDB062217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062217/BDB062217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062217/BDB062217.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:BDBM50594798 IC50 2200 nM Low DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1