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BDBM50621192

E3L063529
Internal ID: BDB063529
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB063529/BDB063529.sdf
Basic Properties
Compound ID
E3L063529
Internal ID
BDB063529
Molecular formula
C20H23FN2O
Molecular weight
326.415000
Exact mass
326.179442
XLogP
3.0931
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 24000.00000000 nM
1 activity record(s) imported
InChIKey
KOEZDOWMOKWWCW-IBGZPJMESA-N
SMILES
Cc1ccccc1Cc1ccc(CNC(=O)[C@@H]2CCCN2)c(F)c1
Aliases
BDBM50621192 (preferred) (2S)-N-[[2-fluoro-4-[(2-methylphenyl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50621192 (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:BDBM50621192 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621192 Open - 10.1039/d3md00633f PMID: 38516600
PubChem CID172452168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Cc1ccc(CNC(=O)[C@@H]2CCCN2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063529/BDB063529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063529/BDB063529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063529/BDB063529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063529/BDB063529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063529/BDB063529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50621192 Kd 24000 nM Low DOI: 10.1039/d3md00633f
PMID: 38516600 		1