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BDBM50426314

E3L055637
Internal ID: BDB055637
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055637/BDB055637.sdf
Basic Properties
Compound ID
E3L055637
Internal ID
BDB055637
Molecular formula
C17H10N2O4
Molecular weight
306.277000
Exact mass
306.064057
XLogP
2.3564
TPSA
95.5000
HBA / HBD
4 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
XTBZMVZULARPGA-YPKPFQOOSA-N
SMILES
O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2C1=O
Aliases
BDBM50426314 (preferred) BDBM50426314 (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:BDBM50426314 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426314 Open - 10.1021/ml300207a PMID: 23336033
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055637/BDB055637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055637/BDB055637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055637/BDB055637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055637/BDB055637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055637/BDB055637.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:BDBM50426314 IC50 1800 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1