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BDBM50347760

E3L053433
Internal ID: BDB053433
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053433/BDB053433.sdf
Basic Properties
Compound ID
E3L053433
Internal ID
BDB053433
Molecular formula
C19H17N3O4
Molecular weight
351.362000
Exact mass
351.121906
XLogP
2.7049
TPSA
72.3900
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 510.00000000 nM
1 activity record(s) imported
InChIKey
OZGASTZOHHWYOH-UHFFFAOYSA-N
SMILES
COc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2C)cc1
Aliases
BDBM50347760 (preferred) BDBM50347760 (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:BDBM50347760 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347760 Open - 10.1021/jm200274d PMID: 21615147
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053433/BDB053433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053433/BDB053433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053433/BDB053433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053433/BDB053433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053433/BDB053433.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:BDBM50347760 IC50 510 nM Moderate DOI: 10.1021/jm200274d
PMID: 21615147 		1