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BDBM50426316

E3L055639
Internal ID: BDB055639
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055639/BDB055639.sdf
Basic Properties
Compound ID
E3L055639
Internal ID
BDB055639
Molecular formula
C18H10F3N3O4
Molecular weight
389.289000
Exact mass
389.062340
XLogP
4.3668
TPSA
111.6200
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GDXXWQNHNKGHNI-UHFFFAOYSA-N
SMILES
O=Nc1c(C2C(=O)Nc3c2cccc3C(F)(F)F)[nH]c2cc(C(=O)O)ccc12
Aliases
BDBM50426316 (preferred) 3-nitroso-2-[2-oxo-7-(trifluoromethyl)-1,3-dihydroindol-3-yl]-1H-indole-6-carboxylic acid (source_name) BDBM50426316 (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:BDBM50426316 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426316 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID91900274 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]c2cc(C(=O)O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055639/BDB055639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055639/BDB055639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055639/BDB055639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055639/BDB055639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055639/BDB055639.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:BDBM50426316 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1