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BDBM50589803

E3L061930
Internal ID: BDB061930
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061930/BDB061930.sdf
Basic Properties
Compound ID
E3L061930
Internal ID
BDB061930
Molecular formula
C26H34N4O3S
Molecular weight
482.650000
Exact mass
482.235162
XLogP
2.8622
TPSA
99.3300
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 187500.00000000 nM
1 activity record(s) imported
InChIKey
PDYQXJJDLFVHPA-LDVJMBRRSA-N
SMILES
CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H]1NC[C@@H]1c1ccccc1)c1ccsc1
Aliases
BDBM50589803 (preferred) (2S,3S)-N-[(1S)-2-[[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxo-1-thiophen-3-ylethyl]-3-phenylazetidine-2-carboxamide (source_name) BDBM50589803 (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:BDBM50589803 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589803 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID168295743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H]1NC[C@@H]1c1ccccc1)c1ccsc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061930/BDB061930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061930/BDB061930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061930/BDB061930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061930/BDB061930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061930/BDB061930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589803 IC50 187500 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1