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Clk1-IN-1

E3L049424
Internal ID: BDB049424
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049424/BDB049424.sdf
Basic Properties
Compound ID
E3L049424
Internal ID
BDB049424
Molecular formula
C24H16FN5O
Molecular weight
409.424000
Exact mass
409.133888
XLogP
5.5361
TPSA
69.6300
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BHKVSOQUPYXVRZ-AWEZNQCLSA-N
SMILES
C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
Aliases
BDBM50238867 (preferred) Clk1-IN-1 (source_name) BDBM50238867 (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:BDBM50238867 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238867 Open - 10.1021/acs.jmedchem.7b00665 PMID: 28692292
PubChem CID129318964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049424/BDB049424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049424/BDB049424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049424/BDB049424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049424/BDB049424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049424/BDB049424.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:BDBM50238867 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.7b00665
PMID: 28692292 		1