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BDBM50641309

E3L064890
Internal ID: BDB064890
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB064890/BDB064890.sdf
Basic Properties
Compound ID
E3L064890
Internal ID
BDB064890
Molecular formula
C22H23N5O3
Molecular weight
405.458000
Exact mass
405.180090
XLogP
3.8268
TPSA
118.5300
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
LFGXKIVXIWOATF-JOCQHMNTSA-N
SMILES
COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
Aliases
BDBM50641309 (preferred) BDBM50641309 (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:BDBM50641309 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641309 Open - 10.7270/Q23201HC PMID: 37669595
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2cc(-c3cc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064890/BDB064890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064890/BDB064890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064890/BDB064890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064890/BDB064890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064890/BDB064890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50641309 IC50 22 nM High DOI: 10.7270/Q23201HC
PMID: 37669595 		1