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BDBM562089

E3L026640
Internal ID: BDB026640
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026640/BDB026640.sdf
Basic Properties
Compound ID
E3L026640
Internal ID
BDB026640
Molecular formula
C20H20N4O
Molecular weight
332.407000
Exact mass
332.163711
XLogP
3.4626
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
EC50 unknown 272.00000000 nM
1 activity record(s) imported
InChIKey
UBPDLQWFPMOGPM-UHFFFAOYSA-N
SMILES
O=C(Cn1cnc2c1CCCC2)Nc1ccc(-c2ccccn2)cc1
Aliases
BDBM562089 (preferred) N-(4-pyridin-2-ylphenyl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetamide (source_name) BDBM562089 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O60260 PRKN;PARK2
E3 ubiquitin-protein ligase parkin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM562089 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562089 Open - 10.7270/Q2B27ZHC
PubChem CID134220624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1cnc2c1CCCC2)Nc1ccc(-c2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026640/BDB026640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026640/BDB026640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026640/BDB026640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026640/BDB026640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026640/BDB026640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562089 EC50 272 nM Moderate DOI: 10.7270/Q2B27ZHC 1