< Back to small molecule database

BDBM50583748

E3L061439
Internal ID: BDB061439
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061439/BDB061439.sdf
Basic Properties
Compound ID
E3L061439
Internal ID
BDB061439
Molecular formula
C17H20N6
Molecular weight
308.389000
Exact mass
308.174945
XLogP
3.0812
TPSA
95.6400
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
DGTHPUFVPBPNPD-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CCCC1
Aliases
BDBM50583748 (preferred) 4-(3-Cyclopentyl-2-methylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine (source_name) BDBM50583748 (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:BDBM50583748 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583748 Open - 10.1021/acs.jmedchem.1c00023 PMID: 33975430
PubChem CID135336047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061439/BDB061439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061439/BDB061439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061439/BDB061439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061439/BDB061439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061439/BDB061439.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:BDBM50583748 IC50 1 nM Very high DOI: 10.1021/acs.jmedchem.1c00023
PMID: 33975430 		1