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BDBM50634522

E3L064446
Internal ID: BDB064446
Activity data available Local docking-ready structure
Dock with Q8NG06
Structure
/e3_file/ligand_db/generated/BDB064446/BDB064446.sdf
Basic Properties
Compound ID
E3L064446
Internal ID
BDB064446
Molecular formula
C17H20N6
Molecular weight
308.389000
Exact mass
308.174945
XLogP
2.4314
TPSA
78.5200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LMIATWSHEGFRKL-UHFFFAOYSA-N
SMILES
c1ccc2cc(-c3nn[nH]n3)c(NCC3CCNCC3)cc2c1
Aliases
BDBM50634522 (preferred) N-(piperidin-4-ylmethyl)-3-(2H-tetrazol-5-yl)naphthalen-2-amine (source_name) BDBM50634522 (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:BDBM50634522 medium
; target=E3 ubiquitin-protein ligase TRIM58
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634522 Open - 10.1021/acsmedchemlett.3c00259 PMID: 38116426
PubChem CID172438937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2cc(-c3nn[nH]n3)c(NCC3CCNCC3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064446/BDB064446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064446/BDB064446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064446/BDB064446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064446/BDB064446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064446/BDB064446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634522 EC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1