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BDBM50621194

E3L063531
Internal ID: BDB063531
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB063531/BDB063531.sdf
Basic Properties
Compound ID
E3L063531
Internal ID
BDB063531
Molecular formula
C31H45N5O6
Molecular weight
583.730000
Exact mass
583.336984
XLogP
2.8910
TPSA
141.9800
HBA / HBD
9 / 4
Rotatable bonds
19
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
LEQTXZGSORDUSS-PLQXJYEYSA-N
SMILES
COc1ccc(CNCC(=O)N[C@H]2CC[C@@H](c3nc4cc(OCCOCCOCCOCCN)ccc4[nH]3)CC2)cc1
Aliases
BDBM50621194 (preferred) BDBM50621194 (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:BDBM50621194 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621194 Open - 10.1039/d3md00633f PMID: 38516600
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNCC(=O)N[C@H]2CC[C@@H](c3nc4cc(OCCOCCOCCOCCN)ccc4[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063531/BDB063531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063531/BDB063531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063531/BDB063531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063531/BDB063531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063531/BDB063531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50621194 Kd 300 nM Moderate DOI: 10.1039/d3md00633f
PMID: 38516600 		1