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BDBM50347771

E3L053444
Internal ID: BDB053444
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053444/BDB053444.sdf
Basic Properties
Compound ID
E3L053444
Internal ID
BDB053444
Molecular formula
C17H21N3O4
Molecular weight
331.372000
Exact mass
331.153206
XLogP
1.3364
TPSA
83.3900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
DDMNOPXTRPXXIY-UHFFFAOYSA-N
SMILES
CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1NCCCCCO
Aliases
BDBM50347771 (preferred) BDBM50347771 (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:BDBM50347771 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347771 Open - 10.1021/jm200274d PMID: 21615147
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1NCCCCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053444/BDB053444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053444/BDB053444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053444/BDB053444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053444/BDB053444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053444/BDB053444.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:BDBM50347771 IC50 2000 nM Low DOI: 10.1021/jm200274d
PMID: 21615147 		1