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BDBM50426306

E3L055630
Internal ID: BDB055630
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055630/BDB055630.sdf
Basic Properties
Compound ID
E3L055630
Internal ID
BDB055630
Molecular formula
C18H9F3N6O2
Molecular weight
398.304000
Exact mass
398.073908
XLogP
2.8571
TPSA
112.6600
HBA / HBD
6 / 3
Rotatable bonds
1
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HNZZDUIPCICNLK-UHFFFAOYSA-N
SMILES
O=C1Nc2c(cccc2C(F)(F)F)C1=C1Nc2ccc(-c3nnn[nH]3)cc2C1=O
Aliases
BDBM50426306 (preferred) BDBM50426306 (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:BDBM50426306 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426306 Open - 10.1021/ml300207a PMID: 23336033
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2c(cccc2C(F)(F)F)C1=C1Nc2ccc(-c3nnn[nH]3)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055630/BDB055630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055630/BDB055630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055630/BDB055630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055630/BDB055630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055630/BDB055630.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:BDBM50426306 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1