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BDBM562098

E3L026649
Internal ID: BDB026649
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026649/BDB026649.sdf
Basic Properties
Compound ID
E3L026649
Internal ID
BDB026649
Molecular formula
C21H28N4
Molecular weight
336.483000
Exact mass
336.231397
XLogP
3.4578
TPSA
32.2600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
EC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
HPSROFOQHAQLCK-UHFFFAOYSA-N
SMILES
c1ccc(CN2CCCN(c3ncnc4c3CCCCC4)CC2)cc1
Aliases
BDBM562098 (preferred) 4-(4-benzyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (source_name) BDBM562098 (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:BDBM562098 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562098 Open - 10.7270/Q2B27ZHC
PubChem CID134220547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CN2CCCN(c3ncnc4c3CCCCC4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026649/BDB026649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026649/BDB026649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026649/BDB026649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026649/BDB026649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026649/BDB026649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562098 EC50 36 nM High DOI: 10.7270/Q2B27ZHC 1