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5-Bromo-1-phenyl-1,2,3,4-tetrahydroisoquinoline

E3L061923
Internal ID: BDB061923
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061923/BDB061923.sdf
Basic Properties
Compound ID
E3L061923
Internal ID
BDB061923
Molecular formula
C15H14BrN
Molecular weight
288.188000
Exact mass
287.030962
XLogP
3.6842
TPSA
12.0300
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 64800.00000000 nM
1 activity record(s) imported
InChIKey
IOHCFGUKWDQVGK-UHFFFAOYSA-N
SMILES
Brc1cccc2c1CCNC2c1ccccc1
Aliases
BDBM50589796 (preferred) 5-Bromo-1-phenyl-1,2,3,4-tetrahydroisoquinoline (source_name) BDBM50589796 (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:BDBM50589796 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589796 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID168287417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1cccc2c1CCNC2c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061923/BDB061923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061923/BDB061923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061923/BDB061923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061923/BDB061923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061923/BDB061923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589796 IC50 64800 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1