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BDBM50613097

E3L063158
Internal ID: BDB063158
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063158/BDB063158.sdf
Basic Properties
Compound ID
E3L063158
Internal ID
BDB063158
Molecular formula
C29H31N5O2
Molecular weight
481.600000
Exact mass
481.247775
XLogP
3.8733
TPSA
70.8100
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AOLMNCAPVYTEHC-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Cc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1
Aliases
BDBM50613097 (preferred) 2-Methyl-1-(4-methylpiperazin-1-yl)-2-[4-[2-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)acetyl]phenyl]propan-1-one (source_name) BDBM50613097 (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:BDBM50613097 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613097 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID171350894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Cc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063158/BDB063158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063158/BDB063158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063158/BDB063158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063158/BDB063158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063158/BDB063158.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:BDBM50613097 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1