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Benzenesulfonanilide

E3L045446
Internal ID: BDB045446
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB045446/BDB045446.sdf
Basic Properties
Compound ID
E3L045446
Internal ID
BDB045446
Molecular formula
C12H11NO2S
Molecular weight
233.292000
Exact mass
233.051050
XLogP
2.4874
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 600000.00000000 nM
2 activity record(s) imported
InChIKey
XAUGWFWQVYXATQ-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccccc1)c1ccccc1
Aliases
BDBM50078825 (preferred) Benzenesulfonanilide (source_name) BDBM50078825 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50078825 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50078825 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID74296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045446/BDB045446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045446/BDB045446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045446/BDB045446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045446/BDB045446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045446/BDB045446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50078825 Kd 600000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50078825 Kd 1100000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1