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Fluoro-DANDY

E3L057332
Internal ID: BDB057332
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB057332/BDB057332.sdf
Basic Properties
Compound ID
E3L057332
Internal ID
BDB057332
Molecular formula
C19H13FN2O2
Molecular weight
320.323000
Exact mass
320.096106
XLogP
4.4472
TPSA
69.1400
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 3347.00000000 nM
1 activity record(s) imported
InChIKey
IRJDHVRCNAUAOH-UHFFFAOYSA-N
SMILES
Oc1ccc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2)cc1O
Aliases
BDBM50466858 (preferred) Fluoro-DANDY (source_name) BDBM50466858 (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:BDBM50466858 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466858 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID90248517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057332/BDB057332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057332/BDB057332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057332/BDB057332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057332/BDB057332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057332/BDB057332.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:BDBM50466858 IC50 3347 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1