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3-Chloro-4,5-dimethoxybenzamide

E3L002715
Internal ID: BDB002715
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002715/BDB002715.sdf
Basic Properties
Compound ID
E3L002715
Internal ID
BDB002715
Molecular formula
C9H10ClNO3
Molecular weight
215.636000
Exact mass
215.034921
XLogP
1.4561
TPSA
61.5500
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
14 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GUIKIHAKNSUDTK-UHFFFAOYSA-N
SMILES
COc1cc(C(N)=O)cc(Cl)c1OC
Aliases
BDBM45585 (preferred) 3-Chloro-4,5-dimethoxybenzamide (source_name) BDBM45585 (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:BDBM45585 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45585 Open - 10.7270/Q21G0JQS
PubChem CID900807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(N)=O)cc(Cl)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002715/BDB002715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002715/BDB002715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002715/BDB002715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002715/BDB002715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002715/BDB002715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45585 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1