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BDBM50516025

E3L058748
Internal ID: BDB058748
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB058748/BDB058748.sdf
Basic Properties
Compound ID
E3L058748
Internal ID
BDB058748
Molecular formula
C23H26F2N6O3
Molecular weight
472.496000
Exact mass
472.203445
XLogP
3.0246
TPSA
99.6900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
TVISMJDQTRLBBY-QFIPXVFZSA-N
SMILES
CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
Aliases
BDBM50516025 (preferred) BDBM50516025 (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:BDBM50516025 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516025 Open - 10.1021/acsmedchemlett.3c00351 PMID: 37970587
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058748/BDB058748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058748/BDB058748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058748/BDB058748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058748/BDB058748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058748/BDB058748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50516025 IC50 49 nM High DOI: 10.1021/acsmedchemlett.3c00351
PMID: 37970587 		1