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1-hydroxy-5-[2-(2H-tetrazol-5-yl)ethyl]benzotriazole

E3L008773
Internal ID: BDB008773
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB008773/BDB008773.sdf
Basic Properties
Compound ID
E3L008773
Internal ID
BDB008773
Molecular formula
C9H9N7O
Molecular weight
231.219000
Exact mass
231.086858
XLogP
-0.0331
TPSA
105.4000
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 3
Activity summary
Ki unknown 103640.00000000 nM
2 activity record(s) imported
InChIKey
ILSPBLDTHMAASO-UHFFFAOYSA-N
SMILES
On1nnc2cc(CCc3nn[nH]n3)ccc21
Aliases
BDBM213761 (preferred) 1-hydroxy-5-[2-(2H-tetrazol-5-yl)ethyl]benzotriazole (source_name) BDBM213761 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P12830 CDH1;CDHE;UVO
Cadherin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM213761 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213761 Open - 10.7270/Q2WW7GGC
PubChem CID71695705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready On1nnc2cc(CCc3nn[nH]n3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008773/BDB008773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008773/BDB008773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008773/BDB008773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008773/BDB008773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008773/BDB008773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM213761 Ki 105350 nM Low DOI: 10.7270/Q2WW7GGC 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM213761 Ki 103640 nM Low DOI: 10.7270/Q2WW7GGC 1