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Methanesulfonamide, N-phenyl-

E3L061218
Internal ID: BDB061218
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061218/BDB061218.sdf
Basic Properties
Compound ID
E3L061218
Internal ID
BDB061218
Molecular formula
C7H9NO2S
Molecular weight
171.221000
Exact mass
171.035400
XLogP
1.0581
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
11 / 1
Activity summary
Kd unknown 3700000.00000000 nM
1 activity record(s) imported
InChIKey
LBTPIFQNEKOAIM-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccccc1
Aliases
BDBM50575972 (preferred) Methanesulfonamide, N-phenyl- (source_name) BDBM50575972 (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:BDBM50575972 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575972 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID70970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061218/BDB061218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061218/BDB061218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061218/BDB061218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061218/BDB061218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061218/BDB061218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575972 Kd 3700000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1