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BDBM50589804

E3L061931
Internal ID: BDB061931
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB061931/BDB061931.sdf
Basic Properties
Compound ID
E3L061931
Internal ID
BDB061931
Molecular formula
C31H36N4O3
Molecular weight
512.654000
Exact mass
512.278741
XLogP
3.1464
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
13
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
RVVSAVHSOSLVLN-CFHHOXAGSA-N
SMILES
CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1
Aliases
BDBM50589804 (preferred) Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide (source_name) BDBM50589804 (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:BDBM50589804 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589804 Open - 10.7270/Q2JD51RW PMID: 36117290
PubChem CID165180703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061931/BDB061931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061931/BDB061931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061931/BDB061931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061931/BDB061931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061931/BDB061931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50589804 IC50 4800 nM Low DOI: 10.7270/Q2JD51RW
PMID: 36117290 		1