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AZ191

E3L045488
Internal ID: BDB045488
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045488/BDB045488.sdf
Basic Properties
Compound ID
E3L045488
Internal ID
BDB045488
Molecular formula
C24H27N7O
Molecular weight
429.528000
Exact mass
429.227708
XLogP
3.5343
TPSA
71.3400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 764.00000000 nM
2 activity record(s) imported
InChIKey
ZYVXTMKTGDARKR-UHFFFAOYSA-N
SMILES
COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
Aliases
BDBM50081174 (preferred) AZ191 (source_name) BDBM50081174 (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:BDBM50081174 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081174 Open - 10.1021/acs.jmedchem.5b00098; 10.7270/Q2X92GJT PMID: 25738750; 36876904
PubChem CID72716071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045488/BDB045488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045488/BDB045488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045488/BDB045488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045488/BDB045488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045488/BDB045488.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:BDBM50081174 IC50 190000 nM Low DOI: 10.1021/acs.jmedchem.5b00098
PMID: 25738750 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50081174 IC50 764 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1