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5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole

E3L058934
Internal ID: BDB058934
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB058934/BDB058934.sdf
Basic Properties
Compound ID
E3L058934
Internal ID
BDB058934
Molecular formula
C19H15NO3S
Molecular weight
337.400000
Exact mass
337.077264
XLogP
4.4416
TPSA
60.1700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
KSGCNXAZROJSNW-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
Aliases
BDBM50519636 (preferred) 5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole (source_name) BDBM50519636 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50519636 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519636 Open - 10.7270/Q2154N8M PMID: 36274276
PubChem CID25109292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058934/BDB058934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058934/BDB058934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058934/BDB058934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058934/BDB058934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058934/BDB058934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50519636 Kd 50 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1