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N-(4-aminonaphthalen-1-yl)-4-methoxybenzenesulfonamide

E3L061212
Internal ID: BDB061212
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061212/BDB061212.sdf
Basic Properties
Compound ID
E3L061212
Internal ID
BDB061212
Molecular formula
C17H16N2O3S
Molecular weight
328.393000
Exact mass
328.088163
XLogP
3.2314
TPSA
81.4200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
SXYBGNHUFINBGA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(N)c3ccccc23)cc1
Aliases
BDBM50575915 (preferred) N-(4-aminonaphthalen-1-yl)-4-methoxybenzenesulfonamide (source_name) BDBM50575915 (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:BDBM50575915 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575915 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID156432221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(N)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061212/BDB061212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061212/BDB061212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061212/BDB061212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061212/BDB061212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061212/BDB061212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575915 Kd 1000000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1