< Back to small molecule database

N-(1-Naphthyl)methanesulfonamide

E3L061217
Internal ID: BDB061217
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061217/BDB061217.sdf
Basic Properties
Compound ID
E3L061217
Internal ID
BDB061217
Molecular formula
C11H11NO2S
Molecular weight
221.281000
Exact mass
221.051050
XLogP
2.2113
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 700000.00000000 nM
1 activity record(s) imported
InChIKey
FSFJVGSCNHVIEZ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1cccc2ccccc12
Aliases
BDBM50575971 (preferred) N-(1-Naphthyl)methanesulfonamide (source_name) BDBM50575971 (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:BDBM50575971 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575971 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID706829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061217/BDB061217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061217/BDB061217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061217/BDB061217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061217/BDB061217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061217/BDB061217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575971 Kd 700000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1