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BDBM50431522

E3L055858
Internal ID: BDB055858
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB055858/BDB055858.sdf
Basic Properties
Compound ID
E3L055858
Internal ID
BDB055858
Molecular formula
C20H21N7O2
Molecular weight
391.435000
Exact mass
391.175673
XLogP
2.3884
TPSA
114.3700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
FFGUSRSMWFYKGK-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ncc(-c3ccc(-c4nnc[nH]4)cc3)nc2n1CCC1CCOCC1
Aliases
BDBM50431522 (preferred) 3-[2-(oxan-4-yl)ethyl]-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-imidazo[4,5-b]pyrazin-2-one (source_name) BDBM50431522 (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:BDBM50431522 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431522 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID66699750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ncc(-c3ccc(-c4nnc[nH]4)cc3)nc2n1CCC1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055858/BDB055858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055858/BDB055858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055858/BDB055858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055858/BDB055858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055858/BDB055858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50431522 IC50 2 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1