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BDBM50347744

E3L053419
Internal ID: BDB053419
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053419/BDB053419.sdf
Basic Properties
Compound ID
E3L053419
Internal ID
BDB053419
Molecular formula
C15H15N3O3
Molecular weight
285.303000
Exact mass
285.111341
XLogP
1.2416
TPSA
71.9500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
NNLAIIGSWMAAOG-UHFFFAOYSA-N
SMILES
O=C1NC(NCC2CC2)=NC1=Cc1ccc2c(c1)OCO2
Aliases
BDBM50347744 (preferred) BDBM50347744 (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:BDBM50347744 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347744 Open - 10.1021/jm200274d PMID: 21615147
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NCC2CC2)=NC1=Cc1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053419/BDB053419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053419/BDB053419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053419/BDB053419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053419/BDB053419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053419/BDB053419.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:BDBM50347744 IC50 47 nM High DOI: 10.1021/jm200274d
PMID: 21615147 		1