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BDBM50530417

E3L059541
Internal ID: BDB059541
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB059541/BDB059541.sdf
Basic Properties
Compound ID
E3L059541
Internal ID
BDB059541
Molecular formula
C15H18N6
Molecular weight
282.351000
Exact mass
282.159295
XLogP
2.5470
TPSA
95.6400
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
NMUDZNRXZXDYEQ-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)C
Aliases
BDBM50530417 (preferred) 4-(2-Methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine (source_name) BDBM50530417 (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:BDBM50530417 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530417 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID135335915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059541/BDB059541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059541/BDB059541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059541/BDB059541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059541/BDB059541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059541/BDB059541.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:BDBM50530417 IC50 10 nM Very high DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1