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BDBM50145371

E3L046659
Internal ID: BDB046659
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046659/BDB046659.sdf
Basic Properties
Compound ID
E3L046659
Internal ID
BDB046659
Molecular formula
C18H14N2O6
Molecular weight
354.318000
Exact mass
354.085186
XLogP
1.9798
TPSA
139.9800
HBA / HBD
6 / 5
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 6300.00000000 nM
1 activity record(s) imported
InChIKey
XCUIQBHAIMNBMZ-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(O)cc1O)c1ccc2ccc(C(=O)O)c(O)c2n1
Aliases
BDBM50145371 (preferred) 2-(2,4-Dihydroxybenzylcarbamoyl)-8-hydroxyquinoline-7-carboxylic acid (source_name) BDBM50145371 (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:BDBM50145371 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145371 Open - 10.1016/j.bmcl.2010.03.061 PMID: 20363627
PubChem CID491467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(O)cc1O)c1ccc2ccc(C(=O)O)c(O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046659/BDB046659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046659/BDB046659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046659/BDB046659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046659/BDB046659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046659/BDB046659.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:BDBM50145371 IC50 6300 nM Low DOI: 10.1016/j.bmcl.2010.03.061
PMID: 20363627 		1