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BDBM50431521

E3L055857
Internal ID: BDB055857
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB055857/BDB055857.sdf
Basic Properties
Compound ID
E3L055857
Internal ID
BDB055857
Molecular formula
C21H23N7O2
Molecular weight
405.462000
Exact mass
405.191323
XLogP
2.5039
TPSA
108.9200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
MLNSAGOBCFMEKI-UHFFFAOYSA-N
SMILES
O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nnc[nH]4)cc3)cnc2N1
Aliases
BDBM50431521 (preferred) 8-[2-(oxan-4-yl)ethyl]-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one (source_name) BDBM50431521 (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:BDBM50431521 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431521 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID59453078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nnc[nH]4)cc3)cnc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055857/BDB055857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055857/BDB055857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055857/BDB055857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055857/BDB055857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055857/BDB055857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50431521 IC50 8 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1