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BDBM562101

E3L026652
Internal ID: BDB026652
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026652/BDB026652.sdf
Basic Properties
Compound ID
E3L026652
Internal ID
BDB026652
Molecular formula
C21H29N5O
Molecular weight
367.497000
Exact mass
367.237211
XLogP
2.1854
TPSA
44.7300
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AXWZMIXISKDNKB-UHFFFAOYSA-N
SMILES
COc1ccc(CN2CCCN(c3ncnc4c3CN(C)CC4)CC2)cc1
Aliases
BDBM562101 (preferred) 4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (source_name) BDBM562101 (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:BDBM562101 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562101 Open - 10.7270/Q2B27ZHC
PubChem CID134220649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2CCCN(c3ncnc4c3CN(C)CC4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026652/BDB026652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026652/BDB026652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026652/BDB026652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026652/BDB026652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026652/BDB026652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562101 EC50 >10000 nM Low DOI: 10.7270/Q2B27ZHC 1