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6-Methyl-1,3-benzoxazole-2-thiol

E3L060891
Internal ID: BDB060891
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060891/BDB060891.sdf
Basic Properties
Compound ID
E3L060891
Internal ID
BDB060891
Molecular formula
C8H7NOS
Molecular weight
165.217000
Exact mass
165.024835
XLogP
2.7988
TPSA
28.9300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
Kd unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
NUMDWMDMUXZMHA-UHFFFAOYSA-N
SMILES
Cc1ccc2[nH]c(=S)oc2c1
Aliases
BDBM50570900 (preferred) 6-Methyl-1,3-benzoxazole-2-thiol (source_name) BDBM50570900 (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:BDBM50570900 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570900 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID963501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2[nH]c(=S)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060891/BDB060891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060891/BDB060891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060891/BDB060891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060891/BDB060891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060891/BDB060891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50570900 Kd 1000000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1