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BDBM50634529

E3L064453
Internal ID: BDB064453
Activity data available Local docking-ready structure
Dock with Q8NG06
Structure
/e3_file/ligand_db/generated/BDB064453/BDB064453.sdf
Basic Properties
Compound ID
E3L064453
Internal ID
BDB064453
Molecular formula
C27H31N5
Molecular weight
425.580000
Exact mass
425.257946
XLogP
5.3150
TPSA
53.0800
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 12700.00000000 nM
1 activity record(s) imported
InChIKey
UJMCTWBKQPRWTJ-UHFFFAOYSA-N
SMILES
CN(C)CCCNc1nc(NCCc2ccccc2)c2cc(-c3ccccc3)ccc2n1
Aliases
BDBM50634529 (preferred) 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(2-phenylethyl)quinazoline-2,4-diamine (source_name) BDBM50634529 (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:BDBM50634529 medium
; target=E3 ubiquitin-protein ligase TRIM58
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634529 Open - 10.1021/acsmedchemlett.3c00259 PMID: 38116426
PubChem CID172458189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCNc1nc(NCCc2ccccc2)c2cc(-c3ccccc3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064453/BDB064453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064453/BDB064453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064453/BDB064453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064453/BDB064453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064453/BDB064453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634529 EC50 12700 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1