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BDBM562087

E3L026638
Internal ID: BDB026638
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026638/BDB026638.sdf
Basic Properties
Compound ID
E3L026638
Internal ID
BDB026638
Molecular formula
C20H19N3O
Molecular weight
317.392000
Exact mass
317.152812
XLogP
4.1387
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
EC50 unknown 238.00000000 nM
1 activity record(s) imported
InChIKey
XFQITYWWKRCWNA-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(-c2ccccc2)cc1)c1cn2c(n1)CCCC2
Aliases
BDBM562087 (preferred) N-(4-phenylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide (source_name) BDBM562087 (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:BDBM562087 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562087 Open - 10.7270/Q2B27ZHC
PubChem CID134220576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(-c2ccccc2)cc1)c1cn2c(n1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026638/BDB026638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026638/BDB026638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026638/BDB026638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026638/BDB026638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026638/BDB026638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562087 EC50 238 nM Moderate DOI: 10.7270/Q2B27ZHC 1