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BDBM50431520

E3L055856
Internal ID: BDB055856
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB055856/BDB055856.sdf
Basic Properties
Compound ID
E3L055856
Internal ID
BDB055856
Molecular formula
C19H23N5O3
Molecular weight
369.425000
Exact mass
369.180090
XLogP
1.8356
TPSA
105.9200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 176.00000000 nM
1 activity record(s) imported
InChIKey
WVFYKPHMSAZPQO-UHFFFAOYSA-N
SMILES
CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)cn1
Aliases
BDBM50431520 (preferred) 2H-Imidazo[4,5-b]pyrazin-2-one, 1,3-dihydro-6-[6-(1-hydroxy-1-methylethyl)-3-pyridinyl]-1-[(tetrahydro-2H-pyran-4-yl)methyl]- (source_name) BDBM50431520 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BVC4 MLST8;GBL;LST8
Target of rapamycin complex subunit LST8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50431520 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431520 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID24983749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055856/BDB055856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055856/BDB055856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055856/BDB055856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055856/BDB055856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055856/BDB055856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50431520 IC50 176 nM Moderate DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1