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BDBM50634528

E3L064452
Internal ID: BDB064452
Activity data available Local docking-ready structure
Dock with Q8NG06
Structure
/e3_file/ligand_db/generated/BDB064452/BDB064452.sdf
Basic Properties
Compound ID
E3L064452
Internal ID
BDB064452
Molecular formula
C25H35N5
Molecular weight
405.590000
Exact mass
405.289246
XLogP
5.6526
TPSA
53.0800
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 7400.00000000 nM
1 activity record(s) imported
InChIKey
NGYDGLMAQQRJTK-UHFFFAOYSA-N
SMILES
CCCCCCNc1nc(NCCCN(C)C)nc2ccc(-c3ccccc3)cc12
Aliases
BDBM50634528 (preferred) 2-N-[3-(dimethylamino)propyl]-4-N-hexyl-6-phenylquinazoline-2,4-diamine (source_name) BDBM50634528 (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:BDBM50634528 medium
; target=E3 ubiquitin-protein ligase TRIM58
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634528 Open - 10.1021/acsmedchemlett.3c00259 PMID: 38116426
PubChem CID172467568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCNc1nc(NCCCN(C)C)nc2ccc(-c3ccccc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064452/BDB064452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064452/BDB064452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064452/BDB064452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064452/BDB064452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064452/BDB064452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634528 EC50 7400 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1