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BDBM50431519

E3L055855
Internal ID: BDB055855
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB055855/BDB055855.sdf
Basic Properties
Compound ID
E3L055855
Internal ID
BDB055855
Molecular formula
C20H25N5O3
Molecular weight
383.452000
Exact mass
383.195740
XLogP
1.9511
TPSA
100.4700
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 106.00000000 nM
1 activity record(s) imported
InChIKey
UWUPKVZQISLSSA-UHFFFAOYSA-N
SMILES
CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1
Aliases
BDBM50431519 (preferred) 6-(6-(2-Hydroxypropan-2-yl)pyridin-3-yl)-4-((tetrahydro-2H-pyran-4-yl)methyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one (source_name) BDBM50431519 (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:BDBM50431519 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431519 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID58298312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055855/BDB055855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055855/BDB055855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055855/BDB055855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055855/BDB055855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055855/BDB055855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50431519 IC50 106 nM Moderate DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1