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BDBM50583749

E3L061440
Internal ID: BDB061440
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061440/BDB061440.sdf
Basic Properties
Compound ID
E3L061440
Internal ID
BDB061440
Molecular formula
C16H20N6O
Molecular weight
312.377000
Exact mass
312.169859
XLogP
2.0026
TPSA
104.8700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
HPYSMRPYCUVINY-UHFFFAOYSA-N
SMILES
COCCCn1c(C)nc2ccc(-c3cc(N)nc(N)c3)nc21
Aliases
BDBM50583749 (preferred) 4-[3-(3-Methoxypropyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine (source_name) BDBM50583749 (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:BDBM50583749 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583749 Open - 10.1021/acs.jmedchem.1c00023 PMID: 33975430
PubChem CID135335808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1c(C)nc2ccc(-c3cc(N)nc(N)c3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061440/BDB061440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061440/BDB061440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061440/BDB061440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061440/BDB061440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061440/BDB061440.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:BDBM50583749 IC50 5 nM Very high DOI: 10.1021/acs.jmedchem.1c00023
PMID: 33975430 		1