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1-(Benzylideneimino)-2,4-dimethyl-5-cyano-6-pyridone

E3L002478
Internal ID: BDB002478
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002478/BDB002478.sdf
Basic Properties
Compound ID
E3L002478
Internal ID
BDB002478
Molecular formula
C15H13N3O
Molecular weight
251.289000
Exact mass
251.105862
XLogP
2.2190
TPSA
58.1500
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YTODHHLHESCNOI-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(N=Cc2ccccc2)c(=O)c1C#N
Aliases
BDBM45347 (preferred) 1-(Benzylideneimino)-2,4-dimethyl-5-cyano-6-pyridone (source_name) BDBM45347 (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:BDBM45347 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45347 Open - 10.7270/Q21G0JQS
PubChem CID268105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(N=Cc2ccccc2)c(=O)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002478/BDB002478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002478/BDB002478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002478/BDB002478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002478/BDB002478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002478/BDB002478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45347 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1