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BDBM50621188

E3L063525
Internal ID: BDB063525
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB063525/BDB063525.sdf
Basic Properties
Compound ID
E3L063525
Internal ID
BDB063525
Molecular formula
C21H25N3O4
Molecular weight
383.448000
Exact mass
383.184506
XLogP
1.0930
TPSA
107.5300
HBA / HBD
4 / 4
Rotatable bonds
10
Heavy atoms / rings
28 / 2
Activity summary
Kd unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
DQPOBPRAMICVLU-UHFFFAOYSA-N
SMILES
CC(NC(=O)CNCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
Aliases
BDBM50621188 (preferred) 2-[2-[[2-(Benzylamino)acetyl]amino]propanoylamino]-3-phenylpropanoic acid (source_name) BDBM50621188 (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:BDBM50621188 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621188 Open - 10.1039/d3md00633f PMID: 38516600
PubChem CID172463034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)CNCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063525/BDB063525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063525/BDB063525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063525/BDB063525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063525/BDB063525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063525/BDB063525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50621188 Kd 15000 nM Low DOI: 10.1039/d3md00633f
PMID: 38516600 		1