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5-Phenyl-4H-1,2,4-triazol-3-amine

E3L060319
Internal ID: BDB060319
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060319/BDB060319.sdf
Basic Properties
Compound ID
E3L060319
Internal ID
BDB060319
Molecular formula
C8H8N4
Molecular weight
160.180000
Exact mass
160.074896
XLogP
1.0539
TPSA
67.5900
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
GHUDJFJZFUVPIQ-UHFFFAOYSA-N
SMILES
Nc1n[nH]c(-c2ccccc2)n1
Aliases
BDBM50548625 (preferred) 5-Phenyl-4H-1,2,4-triazol-3-amine (source_name) BDBM50548625 (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:BDBM50548625 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548625 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID95778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1n[nH]c(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060319/BDB060319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060319/BDB060319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060319/BDB060319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060319/BDB060319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060319/BDB060319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548625 IC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1