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BDBM50552555

E3L060420
Internal ID: BDB060420
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060420/BDB060420.sdf
Basic Properties
Compound ID
E3L060420
Internal ID
BDB060420
Molecular formula
C24H18ClN7O3
Molecular weight
487.907000
Exact mass
487.115965
XLogP
5.4031
TPSA
120.8900
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JEPGNFQKCRZPHJ-UHFFFAOYSA-N
SMILES
Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1
Aliases
BDBM50552555 (preferred) N-(3-chlorophenyl)-8-[[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-2-amine (source_name) BDBM50552555 (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:BDBM50552555 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50552555 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID162666194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060420/BDB060420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060420/BDB060420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060420/BDB060420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060420/BDB060420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060420/BDB060420.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:BDBM50552555 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1