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BDBM50621191

E3L063528
Internal ID: BDB063528
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB063528/BDB063528.sdf
Basic Properties
Compound ID
E3L063528
Internal ID
BDB063528
Molecular formula
C23H23ClN2O2
Molecular weight
394.902000
Exact mass
394.144806
XLogP
4.3250
TPSA
50.3600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
IEDFCNZXCUMEMQ-UHFFFAOYSA-N
SMILES
O=C(CNCc1ccc(OCc2cccc(Cl)c2)cc1)NCc1ccccc1
Aliases
BDBM50621191 (preferred) N-benzyl-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]acetamide (source_name) BDBM50621191 (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:BDBM50621191 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621191 Open - 10.1039/d3md00633f PMID: 38516600
PubChem CID172465746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNCc1ccc(OCc2cccc(Cl)c2)cc1)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063528/BDB063528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063528/BDB063528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063528/BDB063528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063528/BDB063528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063528/BDB063528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50621191 Kd 2700 nM Low DOI: 10.1039/d3md00633f
PMID: 38516600 		1