< Back to small molecule database

2-(Methylsulfanyl)-1,3-benzothiazol-6-amine

E3L062900
Internal ID: BDB062900
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062900/BDB062900.sdf
Basic Properties
Compound ID
E3L062900
Internal ID
BDB062900
Molecular formula
C8H8N2S2
Molecular weight
196.300000
Exact mass
196.012890
XLogP
2.6004
TPSA
38.9100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
Kd unknown 900000.00000000 nM
1 activity record(s) imported
InChIKey
GYCJZSAIEMSFAV-UHFFFAOYSA-N
SMILES
CSc1nc2ccc(N)cc2s1
Aliases
BDBM50607373 (preferred) 2-(Methylsulfanyl)-1,3-benzothiazol-6-amine (source_name) BDBM50607373 (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:BDBM50607373 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607373 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID274151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc2ccc(N)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062900/BDB062900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062900/BDB062900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062900/BDB062900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062900/BDB062900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062900/BDB062900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607373 Kd 900000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1