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US11649231, Example 1-17

E3L029743
Internal ID: BDB029743
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB029743/BDB029743.sdf
Basic Properties
Compound ID
E3L029743
Internal ID
BDB029743
Molecular formula
C13H8ClN3OS2
Molecular weight
321.814000
Exact mass
320.979732
XLogP
3.0145
TPSA
46.9200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 69.00000000 nM
1 activity record(s) imported
InChIKey
NRXAIYMSWFXNLC-WZUFQYTHSA-N
SMILES
O=C1NC(=S)S/C1=C\c1cnn(-c2ccc(Cl)cc2)c1
Aliases
BDBM602736 (preferred) US11649231, Example 1-17 (source_name) BDBM602736 (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:BDBM602736 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM602736 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID45906681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=S)S/C1=C\c1cnn(-c2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029743/BDB029743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029743/BDB029743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029743/BDB029743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029743/BDB029743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029743/BDB029743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM602736 IC50 69 nM High DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1