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methyl 5-acetamido-1H-1,2,4-triazole-3-carboxylate

E3L002427
Internal ID: BDB002427
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002427/BDB002427.sdf
Basic Properties
Compound ID
E3L002427
Internal ID
BDB002427
Molecular formula
C6H8N4O3
Molecular weight
184.155000
Exact mass
184.059640
XLogP
-0.4503
TPSA
96.9700
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
13 / 1
Activity summary
IC50 unknown 12229.00000000 nM
1 activity record(s) imported
InChIKey
BQKSBCYRDTWIPR-UHFFFAOYSA-N
SMILES
COC(=O)c1nnc(NC(C)=O)[nH]1
Aliases
BDBM45296 (preferred) methyl 5-acetamido-1H-1,2,4-triazole-3-carboxylate (source_name) BDBM45296 (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:BDBM45296 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45296 Open - 10.7270/Q21G0JQS
PubChem CID647229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nnc(NC(C)=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002427/BDB002427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002427/BDB002427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002427/BDB002427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002427/BDB002427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002427/BDB002427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45296 IC50 12229 nM Low DOI: 10.7270/Q21G0JQS 1