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Dyrk1-IN-1

E3L060727
Internal ID: BDB060727
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060727/BDB060727.sdf
Basic Properties
Compound ID
E3L060727
Internal ID
BDB060727
Molecular formula
C12H12N6
Molecular weight
240.270000
Exact mass
240.112344
XLogP
1.2523
TPSA
59.2100
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 360.00000000 nM
2 activity record(s) imported
InChIKey
IFLBFWBMAWIBBZ-UHFFFAOYSA-N
SMILES
CN(C)c1nccc(-c2cnn3ncccc23)n1
Aliases
BDBM50567047 (preferred) Dyrk1-IN-1 (source_name) BDBM50567047 (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:BDBM50567047 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567047 Open - 10.7270/Q2X92GJT; 10.1021/acs.jmedchem.1c01115 PMID: 36876904; 34342227
PubChem CID138454302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1nccc(-c2cnn3ncccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060727/BDB060727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060727/BDB060727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060727/BDB060727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060727/BDB060727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060727/BDB060727.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:BDBM50567047 IC50 3269 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50567047 Kd 360 nM Moderate DOI: 10.1021/acs.jmedchem.1c01115
PMID: 34342227 		1