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BDBM50548599

E3L060293
Internal ID: BDB060293
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060293/BDB060293.sdf
Basic Properties
Compound ID
E3L060293
Internal ID
BDB060293
Molecular formula
C16H13N5O
Molecular weight
291.314000
Exact mass
291.112010
XLogP
2.2759
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 9822.00000000 nM
1 activity record(s) imported
InChIKey
UPQWLZYRFJSAFO-MDZDMXLPSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1
Aliases
BDBM50548599 (preferred) (E)-1-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-3-phenylprop-2-en-1-one (source_name) BDBM50548599 (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:BDBM50548599 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548599 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162677469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060293/BDB060293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060293/BDB060293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060293/BDB060293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060293/BDB060293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060293/BDB060293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548599 IC50 9822 nM Low DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1