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BDBM50426324

E3L055646
Internal ID: BDB055646
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055646/BDB055646.sdf
Basic Properties
Compound ID
E3L055646
Internal ID
BDB055646
Molecular formula
C17H10F3N3O2
Molecular weight
345.280000
Exact mass
345.072511
XLogP
4.6686
TPSA
74.3200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AZHYRBUJKNGBKI-UHFFFAOYSA-N
SMILES
O=Nc1c(C2C(=O)Nc3c2cccc3C(F)(F)F)[nH]c2ccccc12
Aliases
BDBM50426324 (preferred) 3-(3-nitroso-1H-indol-2-yl)-7-(trifluoromethyl)-1,3-dihydroindol-2-one (source_name) BDBM50426324 (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:BDBM50426324 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426324 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID91900281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1c(C2C(=O)Nc3c2cccc3C(F)(F)F)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055646/BDB055646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055646/BDB055646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055646/BDB055646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055646/BDB055646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055646/BDB055646.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:BDBM50426324 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1