< Back to small molecule database

BDBM562091

E3L026642
Internal ID: BDB026642
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026642/BDB026642.sdf
Basic Properties
Compound ID
E3L026642
Internal ID
BDB026642
Molecular formula
C19H18FN5O
Molecular weight
351.385000
Exact mass
351.149538
XLogP
2.9967
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 382.00000000 nM
1 activity record(s) imported
InChIKey
MIAYYKNKFANYFX-UHFFFAOYSA-N
SMILES
O=C(Cn1cnc2c1CCCC2)Nc1ccc(-c2ccccc2F)nn1
Aliases
BDBM562091 (preferred) N-[6-(2-fluorophenyl)pyridazin-3-yl]-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetamide (source_name) BDBM562091 (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:BDBM562091 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562091 Open - 10.7270/Q2B27ZHC
PubChem CID134220627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1cnc2c1CCCC2)Nc1ccc(-c2ccccc2F)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026642/BDB026642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026642/BDB026642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026642/BDB026642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026642/BDB026642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026642/BDB026642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562091 EC50 382 nM Moderate DOI: 10.7270/Q2B27ZHC 1