< Back to small molecule database

BDBM50530430

E3L059543
Internal ID: BDB059543
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB059543/BDB059543.sdf
Basic Properties
Compound ID
E3L059543
Internal ID
BDB059543
Molecular formula
C15H16N6
Molecular weight
280.335000
Exact mass
280.143645
XLogP
2.3010
TPSA
95.6400
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
HQAFQRVIFUNAKT-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CC1
Aliases
BDBM50530430 (preferred) 4-(3-Cyclopropyl-2-methylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine (source_name) BDBM50530430 (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:BDBM50530430 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530430 Open - 10.1021/acs.jmedchem.1c00023 PMID: 33975430
PubChem CID135335871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059543/BDB059543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059543/BDB059543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059543/BDB059543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059543/BDB059543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059543/BDB059543.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:BDBM50530430 IC50 3 nM Very high DOI: 10.1021/acs.jmedchem.1c00023
PMID: 33975430 		1