< Back to small molecule database

BDBM50634526

E3L064450
Internal ID: BDB064450
Activity data available Local docking-ready structure
Dock with Q8NG06
Structure
/e3_file/ligand_db/generated/BDB064450/BDB064450.sdf
Basic Properties
Compound ID
E3L064450
Internal ID
BDB064450
Molecular formula
C21H24N4O
Molecular weight
348.450000
Exact mass
348.195011
XLogP
3.7169
TPSA
59.0700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 74000.00000000 nM
1 activity record(s) imported
InChIKey
UTRFNWVSSIAVOX-UHFFFAOYSA-N
SMILES
CNc1nc(OCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
Aliases
BDBM50634526 (preferred) N-methyl-6-phenyl-4-(piperidin-4-ylmethoxy)quinazolin-2-amine (source_name) BDBM50634526 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NG06 TRIM58
E3 ubiquitin-protein ligase TRIM58		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634526 medium
; target=E3 ubiquitin-protein ligase TRIM58
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634526 Open - 10.1021/acsmedchemlett.3c00259 PMID: 38116426
PubChem CID172464053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(OCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064450/BDB064450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064450/BDB064450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064450/BDB064450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064450/BDB064450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064450/BDB064450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634526 EC50 74000 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1