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1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine

E3L002735
Internal ID: BDB002735
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002735/BDB002735.sdf
Basic Properties
Compound ID
E3L002735
Internal ID
BDB002735
Molecular formula
C16H14N4O2
Molecular weight
294.314000
Exact mass
294.111676
XLogP
2.2244
TPSA
83.0300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
ZORHHXHFYWHARS-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1
Aliases
BDBM45605 (preferred) 1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM45605 (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:BDBM45605 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45605 Open - 10.7270/Q21G0JQS
PubChem CID753280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(N)n(C(=O)c3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002735/BDB002735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002735/BDB002735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002735/BDB002735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002735/BDB002735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002735/BDB002735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45605 IC50 44 nM High DOI: 10.7270/Q21G0JQS 1