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3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-4-yl}phenol

E3L061919
Internal ID: BDB061919
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061919/BDB061919.sdf
Basic Properties
Compound ID
E3L061919
Internal ID
BDB061919
Molecular formula
C13H13NOS
Molecular weight
231.320000
Exact mass
231.071785
XLogP
2.6888
TPSA
32.2600
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
JEKRBOOLABEXKU-UHFFFAOYSA-N
SMILES
Oc1cccc(C2NCCc3sccc32)c1
Aliases
BDBM50589792 (preferred) 3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-4-yl}phenol (source_name) BDBM50589792 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8IVV7 GID4;C17orf39;VID24
Glucose-induced degradation protein 4 homolog		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50589792 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589792 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID165477685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cccc(C2NCCc3sccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061919/BDB061919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061919/BDB061919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061919/BDB061919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061919/BDB061919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061919/BDB061919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589792 IC50 >250000 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1