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Benzenesulfonamide, N-benzyl-

E3L061219
Internal ID: BDB061219
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061219/BDB061219.sdf
Basic Properties
Compound ID
E3L061219
Internal ID
BDB061219
Molecular formula
C13H13NO2S
Molecular weight
247.319000
Exact mass
247.066700
XLogP
2.1651
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 1200000.00000000 nM
1 activity record(s) imported
InChIKey
GRTPAOVVVLZLDP-UHFFFAOYSA-N
SMILES
O=S(=O)(NCc1ccccc1)c1ccccc1
Aliases
BDBM50575973 (preferred) Benzenesulfonamide, N-benzyl- (source_name) BDBM50575973 (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:BDBM50575973 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575973 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID95236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NCc1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061219/BDB061219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061219/BDB061219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061219/BDB061219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061219/BDB061219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061219/BDB061219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575973 Kd 1200000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1