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BDBM50546183

E3L060101
Internal ID: BDB060101
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB060101/BDB060101.sdf
Basic Properties
Compound ID
E3L060101
Internal ID
BDB060101
Molecular formula
C16H20F2N8O2
Molecular weight
394.386000
Exact mass
394.167728
XLogP
0.5216
TPSA
115.4100
HBA / HBD
10 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 61.00000000 nM
2 activity record(s) imported
InChIKey
VZVYLEDIUUZTCW-UHFFFAOYSA-N
SMILES
Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
Aliases
BDBM50546183 (preferred) BDBM50546183 (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:BDBM50546183 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546183 Open - 10.1021/acsmedchemlett.9b00333; 10.7270/Q2ZG6XB2 PMID: 31620236; 35688004
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060101/BDB060101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060101/BDB060101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060101/BDB060101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060101/BDB060101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060101/BDB060101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50546183 IC50 80 nM High DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50546183 IC50 61 nM High DOI: 10.1021/acsmedchemlett.9b00333
PMID: 31620236 		1