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Niclosamide

E3L000100
Internal ID: BDB000100
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000100/BDB000100.sdf
Basic Properties
Compound ID
E3L000100
Internal ID
BDB000100
Molecular formula
C13H8Cl2N2O4
Molecular weight
327.123000
Exact mass
325.986112
XLogP
3.8595
TPSA
92.4700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 54100.00000000 nM
1 activity record(s) imported
InChIKey
RJMUSRYZPJIFPJ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
Aliases
BDBM11242 (preferred) Niclosamide (source_name) BDBM11242 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM11242 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM11242 Open - 10.1021/ml100146z PMID: 24900231
PubChem CID4477 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000100/BDB000100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000100/BDB000100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000100/BDB000100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000100/BDB000100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000100/BDB000100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM11242 IC50 54100 nM Low DOI: 10.1021/ml100146z
PMID: 24900231 		1