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N-(4-aminophenyl)benzenesulfonamide

E3L060476
Internal ID: BDB060476
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060476/BDB060476.sdf
Basic Properties
Compound ID
E3L060476
Internal ID
BDB060476
Molecular formula
C12H12N2O2S
Molecular weight
248.307000
Exact mass
248.061949
XLogP
2.0696
TPSA
72.1900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 960000.00000000 nM
1 activity record(s) imported
InChIKey
UGLIOSUKEZPTCF-UHFFFAOYSA-N
SMILES
Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
Aliases
BDBM50554591 (preferred) N-(4-aminophenyl)benzenesulfonamide (source_name) BDBM50554591 (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:BDBM50554591 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50554591 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID231839 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060476/BDB060476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060476/BDB060476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060476/BDB060476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060476/BDB060476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060476/BDB060476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50554591 Kd 960000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1