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BDBM50347764

E3L053437
Internal ID: BDB053437
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053437/BDB053437.sdf
Basic Properties
Compound ID
E3L053437
Internal ID
BDB053437
Molecular formula
C17H21N3O3
Molecular weight
315.373000
Exact mass
315.158292
XLogP
2.2199
TPSA
63.1600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
DQUFBQPETORSKP-UHFFFAOYSA-N
SMILES
CC(C)CCNC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
Aliases
BDBM50347764 (preferred) BDBM50347764 (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:BDBM50347764 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347764 Open - 10.1021/jm200274d PMID: 21615147
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053437/BDB053437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053437/BDB053437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053437/BDB053437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053437/BDB053437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053437/BDB053437.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:BDBM50347764 IC50 560 nM Moderate DOI: 10.1021/jm200274d
PMID: 21615147 		1