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BDBM50347747

E3L053422
Internal ID: BDB053422
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053422/BDB053422.sdf
Basic Properties
Compound ID
E3L053422
Internal ID
BDB053422
Molecular formula
C18H15N3O4
Molecular weight
337.335000
Exact mass
337.106256
XLogP
2.3627
TPSA
81.1800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
UGUVGLVHRPLWRS-UHFFFAOYSA-N
SMILES
COc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1
Aliases
BDBM50347747 (preferred) BDBM50347747 (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:BDBM50347747 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347747 Open - 10.1021/jm200274d; 10.7270/Q2FN1B7V PMID: 21615147; 34928152
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053422/BDB053422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053422/BDB053422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053422/BDB053422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053422/BDB053422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053422/BDB053422.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:BDBM50347747 IC50 80 nM High DOI: 10.1021/jm200274d
PMID: 21615147 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50347747 IC50 130 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1