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BDBM50621193

E3L063530
Internal ID: BDB063530
Activity data available Local docking-ready structure
Dock with Q8IVV7
Structure
/e3_file/ligand_db/generated/BDB063530/BDB063530.sdf
Basic Properties
Compound ID
E3L063530
Internal ID
BDB063530
Molecular formula
C22H26N4O
Molecular weight
362.477000
Exact mass
362.210661
XLogP
3.4951
TPSA
69.8100
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
NJJOKGWFZQVSMR-HDICACEKSA-N
SMILES
O=C(CNCc1ccccc1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1
Aliases
BDBM50621193 (preferred) BDBM50621193 (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:BDBM50621193 medium
; target=Glucose-induced degradation protein 4 homolog
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621193 Open - 10.1039/d3md00633f PMID: 38516600
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNCc1ccccc1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063530/BDB063530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063530/BDB063530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063530/BDB063530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063530/BDB063530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063530/BDB063530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50621193 IC50 2500 nM Low DOI: 10.1039/d3md00633f
PMID: 38516600 		1
Glucose-induced degradation protein 4 homolog
Q8IVV7
E3 ligase component 		BindingDB:BDBM50621193 Kd 500 nM Moderate DOI: 10.1039/d3md00633f
PMID: 38516600 		1