< Back to small molecule database

2H-5,1,2-Benzoxathiazepine, 3,4-dihydro-, 1,1-dioxide

E3L061221
Internal ID: BDB061221
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061221/BDB061221.sdf
Basic Properties
Compound ID
E3L061221
Internal ID
BDB061221
Molecular formula
C8H9NO3S
Molecular weight
199.231000
Exact mass
199.030314
XLogP
0.3573
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Kd unknown 2300000.00000000 nM
1 activity record(s) imported
InChIKey
OMLZQCAXQZDRQH-UHFFFAOYSA-N
SMILES
O=S1(=O)NCCOc2ccccc21
Aliases
BDBM50575975 (preferred) 2H-5,1,2-Benzoxathiazepine, 3,4-dihydro-, 1,1-dioxide (source_name) BDBM50575975 (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:BDBM50575975 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575975 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID69470608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S1(=O)NCCOc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061221/BDB061221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061221/BDB061221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061221/BDB061221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061221/BDB061221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061221/BDB061221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575975 Kd 2300000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1