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Dyrk2-IN-1

E3L064290
Internal ID: BDB064290
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064290/BDB064290.sdf
Basic Properties
Compound ID
E3L064290
Internal ID
BDB064290
Molecular formula
C29H31FN8O2S
Molecular weight
574.686000
Exact mass
574.227471
XLogP
4.5716
TPSA
107.4500
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
KQSCYRQTJHYJBU-UHFFFAOYSA-N
SMILES
CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc2s1
Aliases
BDBM50631331 (preferred) Dyrk2-IN-1 (source_name) BDBM50631331 (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:BDBM50631331 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631331 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169494189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064290/BDB064290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064290/BDB064290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064290/BDB064290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064290/BDB064290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064290/BDB064290.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:BDBM50631331 IC50 14 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50631331 Kd 114 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1