< Back to small molecule database

BDBM50548601

E3L060295
Internal ID: BDB060295
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060295/BDB060295.sdf
Basic Properties
Compound ID
E3L060295
Internal ID
BDB060295
Molecular formula
C15H13N5O
Molecular weight
279.303000
Exact mass
279.112010
XLogP
1.8052
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
WLZYFEBXZVJFMV-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1
Aliases
BDBM50548601 (preferred) 1-(5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-2-phenylethanone (source_name) BDBM50548601 (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:BDBM50548601 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548601 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162644805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060295/BDB060295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060295/BDB060295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060295/BDB060295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060295/BDB060295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060295/BDB060295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548601 IC50 210 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1