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(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-one

E3L002497
Internal ID: BDB002497
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002497/BDB002497.sdf
Basic Properties
Compound ID
E3L002497
Internal ID
BDB002497
Molecular formula
C13H13NO2
Molecular weight
215.252000
Exact mass
215.094629
XLogP
2.0298
TPSA
29.5400
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FUUCTFSVJSWKLR-PKNBQFBNSA-N
SMILES
CN(C)/C=C1\C=C(c2ccccc2)OC1=O
Aliases
BDBM45366 (preferred) (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-one (source_name) BDBM45366 (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:BDBM45366 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45366 Open - 10.7270/Q21G0JQS
PubChem CID762462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)/C=C1\C=C(c2ccccc2)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002497/BDB002497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002497/BDB002497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002497/BDB002497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002497/BDB002497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002497/BDB002497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45366 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1