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2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]pyridine

E3L060534
Internal ID: BDB060534
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060534/BDB060534.sdf
Basic Properties
Compound ID
E3L060534
Internal ID
BDB060534
Molecular formula
C17H15NOS
Molecular weight
281.380000
Exact mass
281.087435
XLogP
4.3319
TPSA
22.1200
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
EC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XYWLACIFIFTVPK-UHFFFAOYSA-N
SMILES
COc1ccc(C(c2ccccn2)c2cccs2)cc1
Aliases
BDBM50556482 (preferred) 2-[(4-Methoxyphenyl)-thiophen-2-ylmethyl]pyridine (source_name) BDBM50556482 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50556482 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556482 Open - 10.1016/j.ejmech.2020.112777 PMID: 32971427
PubChem CID162658063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(c2ccccn2)c2cccs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060534/BDB060534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060534/BDB060534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060534/BDB060534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060534/BDB060534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060534/BDB060534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50556482 EC50 >50000 nM Low DOI: 10.1016/j.ejmech.2020.112777
PMID: 32971427 		1