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4-Methoxy-3-(methylsulfamoyl)benzoic acid

E3L002752
Internal ID: BDB002752
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002752/BDB002752.sdf
Basic Properties
Compound ID
E3L002752
Internal ID
BDB002752
Molecular formula
C9H11NO5S
Molecular weight
245.256000
Exact mass
245.035793
XLogP
0.3015
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
16 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XKBCISMVWOJEGS-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)c1cc(C(=O)O)ccc1OC
Aliases
BDBM45622 (preferred) 4-Methoxy-3-(methylsulfamoyl)benzoic acid (source_name) BDBM45622 (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:BDBM45622 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45622 Open - 10.7270/Q21G0JQS
PubChem CID2492720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)c1cc(C(=O)O)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002752/BDB002752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002752/BDB002752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002752/BDB002752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002752/BDB002752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002752/BDB002752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45622 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1