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US11649231, Example 1-37

E3L029745
Internal ID: BDB029745
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB029745/BDB029745.sdf
Basic Properties
Compound ID
E3L029745
Internal ID
BDB029745
Molecular formula
C14H11N3OS2
Molecular weight
301.396000
Exact mass
301.034354
XLogP
2.6695
TPSA
46.9200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
JBFBLQCKXXJPAX-GHXNOFRVSA-N
SMILES
Cc1c(/C=C2\SC(=S)NC2=O)cnn1-c1ccccc1
Aliases
BDBM602741 (preferred) US11649231, Example 1-37 (source_name) BDBM602741 (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:BDBM602741 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM602741 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID150647632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(/C=C2\SC(=S)NC2=O)cnn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029745/BDB029745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029745/BDB029745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029745/BDB029745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029745/BDB029745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029745/BDB029745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM602741 IC50 80 nM High DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1