< Back to small molecule database

BDBM50583750

E3L061441
Internal ID: BDB061441
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061441/BDB061441.sdf
Basic Properties
Compound ID
E3L061441
Internal ID
BDB061441
Molecular formula
C20H26N6
Molecular weight
350.470000
Exact mass
350.221895
XLogP
3.9365
TPSA
95.6400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
LCSMODPSWXEJLH-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCC1CCCCC1
Aliases
BDBM50583750 (preferred) 4-[3-(2-Cyclohexylethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine (source_name) BDBM50583750 (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:BDBM50583750 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583750 Open - 10.1021/acs.jmedchem.1c00023 PMID: 33975430
PubChem CID135336009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061441/BDB061441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061441/BDB061441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061441/BDB061441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061441/BDB061441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061441/BDB061441.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:BDBM50583750 IC50 9 nM Very high DOI: 10.1021/acs.jmedchem.1c00023
PMID: 33975430 		1