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BDBM50589801

E3L061928
Internal ID: BDB061928
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061928/BDB061928.sdf
Basic Properties
Compound ID
E3L061928
Internal ID
BDB061928
Molecular formula
C28H34N4O5S
Molecular weight
538.670000
Exact mass
538.224991
XLogP
2.5760
TPSA
117.7900
HBA / HBD
7 / 4
Rotatable bonds
14
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
TUQBDKJHGPFTTD-BKMJKUGQSA-N
SMILES
CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1
Aliases
BDBM50589801 (preferred) (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide (source_name) BDBM50589801 (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:BDBM50589801 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589801 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID165180701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061928/BDB061928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061928/BDB061928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061928/BDB061928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061928/BDB061928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061928/BDB061928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589801 IC50 5400 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1