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ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate

E3L002704
Internal ID: BDB002704
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002704/BDB002704.sdf
Basic Properties
Compound ID
E3L002704
Internal ID
BDB002704
Molecular formula
C12H13N3O2
Molecular weight
231.255000
Exact mass
231.100777
XLogP
1.5031
TPSA
57.0100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CATUHLOREXQBLO-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cn(Cc2ccccc2)nn1
Aliases
BDBM45574 (preferred) ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate (source_name) BDBM45574 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45574 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45574 Open - 10.7270/Q21G0JQS
PubChem CID849722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cn(Cc2ccccc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002704/BDB002704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002704/BDB002704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002704/BDB002704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002704/BDB002704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002704/BDB002704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45574 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1