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BDBM50630755

E3L064246
Internal ID: BDB064246
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB064246/BDB064246.sdf
Basic Properties
Compound ID
E3L064246
Internal ID
BDB064246
Molecular formula
C24H27N5O3
Molecular weight
433.512000
Exact mass
433.211390
XLogP
2.8703
TPSA
94.5800
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
OYXPDKVBMCFEJF-YWTKSJFSSA-N
SMILES
C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@H](O)CC1)C2=O
Aliases
BDBM50630755 (preferred) BDBM50630755 (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:BDBM50630755 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630755 Open - 10.1021/acsmedchemlett.3c00351 PMID: 37970587
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@H](O)CC1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064246/BDB064246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064246/BDB064246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064246/BDB064246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064246/BDB064246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064246/BDB064246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50630755 IC50 6 nM Very high DOI: 10.1021/acsmedchemlett.3c00351
PMID: 37970587 		1