< Back to small molecule database

4-(2,3-Dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine

E3L061448
Internal ID: BDB061448
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061448/BDB061448.sdf
Basic Properties
Compound ID
E3L061448
Internal ID
BDB061448
Molecular formula
C15H15N3O
Molecular weight
253.305000
Exact mass
253.121512
XLogP
3.2760
TPSA
78.0700
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
PZRAWCBVDRNTDQ-UHFFFAOYSA-N
SMILES
Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C
Aliases
BDBM50583757 (preferred) 4-(2,3-Dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine (source_name) BDBM50583757 (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:BDBM50583757 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583757 Open - 10.1021/acs.jmedchem.1c00023 PMID: 33975430
PubChem CID155920140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061448/BDB061448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061448/BDB061448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061448/BDB061448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061448/BDB061448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061448/BDB061448.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:BDBM50583757 IC50 21 nM High DOI: 10.1021/acs.jmedchem.1c00023
PMID: 33975430 		1