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BDBM50426315

E3L055638
Internal ID: BDB055638
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055638/BDB055638.sdf
Basic Properties
Compound ID
E3L055638
Internal ID
BDB055638
Molecular formula
C17H10BrN3O4
Molecular weight
400.188000
Exact mass
398.985468
XLogP
4.1105
TPSA
111.6200
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
NJEJOGPXFFQZGI-UHFFFAOYSA-N
SMILES
O=Nc1c(C2C(=O)Nc3c(Br)cccc32)[nH]c2cc(C(=O)O)ccc12
Aliases
BDBM50426315 (preferred) 2-(7-bromo-2-oxo-1,3-dihydroindol-3-yl)-3-nitroso-1H-indole-6-carboxylic acid (source_name) BDBM50426315 (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:BDBM50426315 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426315 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID91900273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1c(C2C(=O)Nc3c(Br)cccc32)[nH]c2cc(C(=O)O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055638/BDB055638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055638/BDB055638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055638/BDB055638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055638/BDB055638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055638/BDB055638.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:BDBM50426315 IC50 1700 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1