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

E3L061916
Internal ID: BDB061916
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061916/BDB061916.sdf
Basic Properties
Compound ID
E3L061916
Internal ID
BDB061916
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 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
YZCMETAKLJEQBV-UHFFFAOYSA-N
SMILES
Nc1ccc(C2NCCc3sccc32)cc1
Aliases
BDBM50589789 (preferred) 4-(4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-4-yl)aniline (source_name) BDBM50589789 (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:BDBM50589789 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589789 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID141917453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(C2NCCc3sccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061916/BDB061916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061916/BDB061916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061916/BDB061916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061916/BDB061916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061916/BDB061916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589789 IC50 >250000 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1