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3-Benzamido-5-phenyl-1,2,4-triazole

E3L054973
Internal ID: BDB054973
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB054973/BDB054973.sdf
Basic Properties
Compound ID
E3L054973
Internal ID
BDB054973
Molecular formula
C15H12N4O
Molecular weight
264.288000
Exact mass
264.101111
XLogP
2.7240
TPSA
70.6700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 539.00000000 nM
1 activity record(s) imported
InChIKey
ZNIQLYYOYYLSEW-UHFFFAOYSA-N
SMILES
O=C(Nc1nnc(-c2ccccc2)[nH]1)c1ccccc1
Aliases
BDBM50392816 (preferred) 3-Benzamido-5-phenyl-1,2,4-triazole (source_name) BDBM50392816 (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:BDBM50392816 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392816 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID570244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nnc(-c2ccccc2)[nH]1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054973/BDB054973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054973/BDB054973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054973/BDB054973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054973/BDB054973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054973/BDB054973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50392816 IC50 539 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1