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BDBM562094

E3L026645
Internal ID: BDB026645
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026645/BDB026645.sdf
Basic Properties
Compound ID
E3L026645
Internal ID
BDB026645
Molecular formula
C21H22N4O
Molecular weight
346.434000
Exact mass
346.179361
XLogP
3.7710
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
IVWCQXIYDWRILB-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)Cn2cnc3c2CCCC3)ccc1-c1ccncc1
Aliases
BDBM562094 (preferred) N-(3-methyl-4-pyridin-4-ylphenyl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetamide (source_name) BDBM562094 (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:BDBM562094 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562094 Open - 10.7270/Q2B27ZHC
PubChem CID134220629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)Cn2cnc3c2CCCC3)ccc1-c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026645/BDB026645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026645/BDB026645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026645/BDB026645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026645/BDB026645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026645/BDB026645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562094 EC50 134 nM Moderate DOI: 10.7270/Q2B27ZHC 1