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BDBM50634532

E3L064456
Internal ID: BDB064456
Activity data available Local docking-ready structure
Dock with Q8NG06
Structure
/e3_file/ligand_db/generated/BDB064456/BDB064456.sdf
Basic Properties
Compound ID
E3L064456
Internal ID
BDB064456
Molecular formula
C25H34N6
Molecular weight
418.589000
Exact mass
418.284495
XLogP
4.0719
TPSA
65.1100
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 5300.00000000 nM
2 activity record(s) imported
InChIKey
ZQESDCZQQXAWMA-UHFFFAOYSA-N
SMILES
CN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
Aliases
BDBM50634532 (preferred) ~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine (source_name) BDBM50634532 (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:BDBM50634532 medium
; target=E3 ubiquitin-protein ligase TRIM58
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634532 Open - 10.1021/acsmedchemlett.3c00259 PMID: 38116426
PubChem CID170452578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064456/BDB064456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064456/BDB064456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064456/BDB064456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064456/BDB064456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064456/BDB064456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634532 EC50 5300 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634532 Kd 24000 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1