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BDBM50426338

E3L055656
Internal ID: BDB055656
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055656/BDB055656.sdf
Basic Properties
Compound ID
E3L055656
Internal ID
BDB055656
Molecular formula
C18H12BrN3O4
Molecular weight
414.215000
Exact mass
413.001118
XLogP
4.1348
TPSA
102.8300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
PVKHDYBJGIJIAB-UHFFFAOYSA-N
SMILES
CN1C(=O)C(c2[nH]c3ccc(C(=O)O)cc3c2N=O)c2cccc(Br)c21
Aliases
BDBM50426338 (preferred) 2-(7-bromo-1-methyl-2-oxo-3H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid (source_name) BDBM50426338 (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:BDBM50426338 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426338 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID91900288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(c2[nH]c3ccc(C(=O)O)cc3c2N=O)c2cccc(Br)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055656/BDB055656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055656/BDB055656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055656/BDB055656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055656/BDB055656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055656/BDB055656.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:BDBM50426338 IC50 220 nM Moderate DOI: 10.1021/ml300207a
PMID: 23336033 		1