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BDBM50426325

E3L055647
Internal ID: BDB055647
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055647/BDB055647.sdf
Basic Properties
Compound ID
E3L055647
Internal ID
BDB055647
Molecular formula
C17H11BrN2O3
Molecular weight
371.190000
Exact mass
369.995304
XLogP
2.9130
TPSA
78.4300
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VUVJAZSCCQYIRV-SQFISAMPSA-N
SMILES
O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2C1=O
Aliases
BDBM50426325 (preferred) BDBM50426325 (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:BDBM50426325 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426325 Open - 10.1021/ml300207a PMID: 23336033
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055647/BDB055647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055647/BDB055647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055647/BDB055647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055647/BDB055647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055647/BDB055647.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:BDBM50426325 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1