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BDBM50347778

E3L053450
Internal ID: BDB053450
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053450/BDB053450.sdf
Basic Properties
Compound ID
E3L053450
Internal ID
BDB053450
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
2.6963
TPSA
63.1600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
OQGLPYHETIJRBX-UHFFFAOYSA-N
SMILES
CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1Nc1ccccc1
Aliases
BDBM50347778 (preferred) BDBM50347778 (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:BDBM50347778 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347778 Open - 10.1021/jm200274d; 10.7270/Q2FN1B7V PMID: 21615147; 34928152
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053450/BDB053450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053450/BDB053450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053450/BDB053450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053450/BDB053450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053450/BDB053450.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:BDBM50347778 IC50 460 nM Moderate DOI: 10.1021/jm200274d
PMID: 21615147 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50347778 IC50 80 nM High DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1