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BDBM50634525

E3L064449
Internal ID: BDB064449
Activity data available Local docking-ready structure
Dock with Q8NG06
Structure
/e3_file/ligand_db/generated/BDB064449/BDB064449.sdf
Basic Properties
Compound ID
E3L064449
Internal ID
BDB064449
Molecular formula
C24H32N6
Molecular weight
404.562000
Exact mass
404.268845
XLogP
3.7297
TPSA
73.9000
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VZXFRRQNTDJGNI-UHFFFAOYSA-N
SMILES
CNCCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
Aliases
BDBM50634525 (preferred) 2-N-[3-(methylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine (source_name) BDBM50634525 (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:BDBM50634525 medium
; target=E3 ubiquitin-protein ligase TRIM58
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634525 Open - 10.1021/acsmedchemlett.3c00259 PMID: 38116426
PubChem CID172454689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064449/BDB064449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064449/BDB064449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064449/BDB064449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064449/BDB064449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064449/BDB064449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634525 EC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1