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US11518767, Example 4

E3L029251
Internal ID: BDB029251
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB029251/BDB029251.sdf
Basic Properties
Compound ID
E3L029251
Internal ID
BDB029251
Molecular formula
C16H18N6OS
Molecular weight
342.428000
Exact mass
342.126280
XLogP
2.5546
TPSA
107.0900
HBA / HBD
8 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 4.20000000 nM
1 activity record(s) imported
InChIKey
YZESSOQLEODPGP-UHFFFAOYSA-N
SMILES
CSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
Aliases
BDBM582479 (preferred) US11518767, Example 4 (source_name) BDBM582479 (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:BDBM582479 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582479 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID142608603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029251/BDB029251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029251/BDB029251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029251/BDB029251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029251/BDB029251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029251/BDB029251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM582479 IC50 4.2 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1