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BDBM50560704

E3L060584
Internal ID: BDB060584
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060584/BDB060584.sdf
Basic Properties
Compound ID
E3L060584
Internal ID
BDB060584
Molecular formula
C22H16N4O
Molecular weight
352.397000
Exact mass
352.132411
XLogP
4.9573
TPSA
56.7400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 1309.00000000 nM
3 activity record(s) imported
InChIKey
HEAGNKNMQVIVMM-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
Aliases
BDBM50560704 (preferred) 5-(1-Methyl-1H-pyrazol-4-yl)-3-(3-(pyridin-4-yl)phenyl)furo[3,2-b]pyridine (source_name) BDBM50560704 (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:BDBM50560704 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50560704 Open - 10.1021/acs.jmedchem.0c00898; 10.1016/j.ejmech.2021.113299; 10.7270/Q2X92GJT PMID: 32787076; 33636538; 36876904
PubChem CID155891794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060584/BDB060584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060584/BDB060584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060584/BDB060584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060584/BDB060584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060584/BDB060584.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:BDBM50560704 IC50 3038 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50560704 IC50 1309 nM Low DOI: 10.1021/acs.jmedchem.0c00898
PMID: 32787076 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50560704 IC50 1309 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1