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(3-Methoxythien-2-yl)methylamine

E3L062899
Internal ID: BDB062899
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062899/BDB062899.sdf
Basic Properties
Compound ID
E3L062899
Internal ID
BDB062899
Molecular formula
C6H9NOS
Molecular weight
143.211000
Exact mass
143.040485
XLogP
1.2154
TPSA
35.2500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
9 / 1
Activity summary
Kd unknown 850000.00000000 nM
1 activity record(s) imported
InChIKey
GDDVAKBOBBYCLK-UHFFFAOYSA-N
SMILES
COc1ccsc1CN
Aliases
BDBM50607372 (preferred) (3-Methoxythien-2-yl)methylamine (source_name) BDBM50607372 (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:BDBM50607372 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607372 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID43811049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccsc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062899/BDB062899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062899/BDB062899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062899/BDB062899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062899/BDB062899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062899/BDB062899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607372 Kd 850000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1