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BDBM50612914

E3L063114
Internal ID: BDB063114
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063114/BDB063114.sdf
Basic Properties
Compound ID
E3L063114
Internal ID
BDB063114
Molecular formula
C17H12BrN3O4
Molecular weight
402.204000
Exact mass
401.001118
XLogP
2.8556
TPSA
111.0200
HBA / HBD
5 / 4
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
QSRIODVKWHUUNA-KGENOOAVSA-N
SMILES
O=C(O)c1ccc2c(c1)/C(=N\O)C(C1C(=O)Nc3c(Br)cccc31)N2
Aliases
BDBM50612914 (preferred) (3E)-2-(7-bromo-2-oxo-1,3-dihydroindol-3-yl)-3-hydroxyimino-1,2-dihydroindole-5-carboxylic acid (source_name) BDBM50612914 (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:BDBM50612914 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612914 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171342761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)/C(=N\O)C(C1C(=O)Nc3c(Br)cccc31)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063114/BDB063114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063114/BDB063114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063114/BDB063114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063114/BDB063114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063114/BDB063114.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:BDBM50612914 IC50 130 nM Moderate DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1