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Gne-477

E3L052286
Internal ID: BDB052286
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB052286/BDB052286.sdf
Basic Properties
Compound ID
E3L052286
Internal ID
BDB052286
Molecular formula
C21H28N8O3S2
Molecular weight
504.642000
Exact mass
504.172579
XLogP
0.9527
TPSA
130.6700
HBA / HBD
11 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
AKKCGLXULFRAET-UHFFFAOYSA-N
SMILES
Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
Aliases
BDBM50315907 (preferred) Gne-477 (source_name) BDBM50315907 (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:BDBM50315907 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315907 Open - 10.7270/Q29G5SFG PMID: 38183777
PubChem CID25207689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052286/BDB052286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052286/BDB052286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052286/BDB052286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052286/BDB052286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052286/BDB052286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50315907 Ki 21 nM High DOI: 10.7270/Q29G5SFG
PMID: 38183777 		1