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3-(4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-4-yl)aniline

E3L061920
Internal ID: BDB061920
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061920/BDB061920.sdf
Basic Properties
Compound ID
E3L061920
Internal ID
BDB061920
Molecular formula
C13H14N2S
Molecular weight
230.336000
Exact mass
230.087769
XLogP
2.5654
TPSA
38.0500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 235300.00000000 nM
1 activity record(s) imported
InChIKey
MGAFBFIDMKVPQW-UHFFFAOYSA-N
SMILES
Nc1cccc(C2NCCc3sccc32)c1
Aliases
BDBM50589793 (preferred) 3-(4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-4-yl)aniline (source_name) BDBM50589793 (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:BDBM50589793 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589793 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID168286821 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(C2NCCc3sccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061920/BDB061920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061920/BDB061920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061920/BDB061920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061920/BDB061920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061920/BDB061920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589793 IC50 235300 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1