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N-(3,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide

E3L002063
Internal ID: BDB002063
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002063/BDB002063.sdf
Basic Properties
Compound ID
E3L002063
Internal ID
BDB002063
Molecular formula
C17H19NO5
Molecular weight
317.341000
Exact mass
317.126323
XLogP
2.7299
TPSA
66.0200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PXXBLQJTYZEZCN-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)COc2cccc(OC)c2)cc(OC)c1
Aliases
BDBM40396 (preferred) N-(3,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide (source_name) BDBM40396 (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:BDBM40396 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40396 Open - 10.7270/Q2BC3WZZ
PubChem CID868164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)COc2cccc(OC)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002063/BDB002063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002063/BDB002063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002063/BDB002063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002063/BDB002063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002063/BDB002063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40396 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1