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4-(4-Benzyl-1,4-diazepan-1-yl)pyrido[2,3-d]pyrimidine

E3L026658
Internal ID: BDB026658
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026658/BDB026658.sdf
Basic Properties
Compound ID
E3L026658
Internal ID
BDB026658
Molecular formula
C19H21N5
Molecular weight
319.412000
Exact mass
319.179696
XLogP
2.7371
TPSA
45.1500
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
EC50 unknown 203.00000000 nM
1 activity record(s) imported
InChIKey
JJQQXJUZVUSDOE-UHFFFAOYSA-N
SMILES
c1ccc(CN2CCCN(c3ncnc4ncccc34)CC2)cc1
Aliases
BDBM562107 (preferred) 4-(4-Benzyl-1,4-diazepan-1-yl)pyrido[2,3-d]pyrimidine (source_name) BDBM562107 (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:BDBM562107 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562107 Open - 10.7270/Q2B27ZHC
PubChem CID134220595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CN2CCCN(c3ncnc4ncccc34)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026658/BDB026658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026658/BDB026658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026658/BDB026658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026658/BDB026658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026658/BDB026658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562107 EC50 203 nM Moderate DOI: 10.7270/Q2B27ZHC 1