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BDBM50087427

E3L045552
Internal ID: BDB045552
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045552/BDB045552.sdf
Basic Properties
Compound ID
E3L045552
Internal ID
BDB045552
Molecular formula
C19H15NO5
Molecular weight
337.331000
Exact mass
337.095023
XLogP
3.5232
TPSA
99.8800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
FSLDLBJGAMZARH-QHHAFSJGSA-N
SMILES
COc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1O
Aliases
BDBM50087427 (preferred) 8-Hydroxy-2-(3-hydroxy-4-methoxystyryl)quinoline-7-carboxylic acid (source_name) BDBM50087427 (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:BDBM50087427 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50087427 Open - 10.1016/j.bmcl.2010.03.061 PMID: 20363627
PubChem CID6475560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045552/BDB045552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045552/BDB045552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045552/BDB045552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045552/BDB045552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045552/BDB045552.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:BDBM50087427 IC50 1100 nM Low DOI: 10.1016/j.bmcl.2010.03.061
PMID: 20363627 		1