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4H,6H,7H-thieno[3,2-c]pyran-4-ylmethanamine

E3L062911
Internal ID: BDB062911
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062911/BDB062911.sdf
Basic Properties
Compound ID
E3L062911
Internal ID
BDB062911
Molecular formula
C8H11NOS
Molecular weight
169.249000
Exact mass
169.056135
XLogP
1.3206
TPSA
35.2500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
11 / 2
Activity summary
Kd unknown 300000.00000000 nM
1 activity record(s) imported
InChIKey
NMVKUIFBCHQTHO-UHFFFAOYSA-N
SMILES
NCC1OCCc2sccc21
Aliases
BDBM50607384 (preferred) 4H,6H,7H-thieno[3,2-c]pyran-4-ylmethanamine (source_name) BDBM50607384 (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:BDBM50607384 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607384 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID12225896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC1OCCc2sccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062911/BDB062911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062911/BDB062911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062911/BDB062911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062911/BDB062911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062911/BDB062911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607384 Kd 300000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1