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N-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzamide

E3L060316
Internal ID: BDB060316
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060316/BDB060316.sdf
Basic Properties
Compound ID
E3L060316
Internal ID
BDB060316
Molecular formula
C14H11N5O
Molecular weight
265.276000
Exact mass
265.096360
XLogP
2.1190
TPSA
83.5600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 298.00000000 nM
1 activity record(s) imported
InChIKey
JPJWLXDMTIOTSV-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2cccnc2)n[nH]1)c1ccccc1
Aliases
BDBM50548622 (preferred) N-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzamide (source_name) BDBM50548622 (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:BDBM50548622 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548622 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162675742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc(-c2cccnc2)n[nH]1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060316/BDB060316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060316/BDB060316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060316/BDB060316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060316/BDB060316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060316/BDB060316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548622 IC50 298 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1