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BDBM562092

E3L026643
Internal ID: BDB026643
Activity data available Local docking-ready structure
Dock with O60260
Structure
/e3_file/ligand_db/generated/BDB026643/BDB026643.sdf
Basic Properties
Compound ID
E3L026643
Internal ID
BDB026643
Molecular formula
C19H19N5O
Molecular weight
333.395000
Exact mass
333.158960
XLogP
2.8576
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
EC50 unknown 938.00000000 nM
1 activity record(s) imported
InChIKey
QCUUPUNWUCYNKA-UHFFFAOYSA-N
SMILES
O=C(Cn1cnc2c1CCCC2)Nc1cnc(-c2ccccc2)nc1
Aliases
BDBM562092 (preferred) N-(2-phenylpyrimidin-5-yl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetamide (source_name) BDBM562092 (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:BDBM562092 medium
; target=E3 ubiquitin-protein ligase parkin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562092 Open - 10.7270/Q2B27ZHC
PubChem CID134220626 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1cnc2c1CCCC2)Nc1cnc(-c2ccccc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026643/BDB026643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026643/BDB026643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026643/BDB026643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026643/BDB026643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026643/BDB026643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase parkin
O60260
E3 ligase component 		BindingDB:BDBM562092 EC50 938 nM Moderate DOI: 10.7270/Q2B27ZHC 1