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BDBM50347751

E3L053426
Internal ID: BDB053426
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053426/BDB053426.sdf
Basic Properties
Compound ID
E3L053426
Internal ID
BDB053426
Molecular formula
C17H23N3O4
Molecular weight
333.388000
Exact mass
333.168856
XLogP
1.8809
TPSA
72.3900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LOZCTJFVVWWJQE-UHFFFAOYSA-N
SMILES
CCCNC1=NC(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)N1C
Aliases
BDBM50347751 (preferred) BDBM50347751 (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:BDBM50347751 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347751 Open - 10.1021/jm200274d PMID: 21615147
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC1=NC(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053426/BDB053426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053426/BDB053426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053426/BDB053426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053426/BDB053426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053426/BDB053426.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:BDBM50347751 IC50 >10000 nM Low DOI: 10.1021/jm200274d
PMID: 21615147 		1