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US11518767, Example 3

E3L029250
Internal ID: BDB029250
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB029250/BDB029250.sdf
Basic Properties
Compound ID
E3L029250
Internal ID
BDB029250
Molecular formula
C17H20N6O
Molecular weight
324.388000
Exact mass
324.169859
XLogP
3.0636
TPSA
107.0900
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
UUWNQXUHQXRBNH-UHFFFAOYSA-N
SMILES
CC(C)CC1CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
Aliases
BDBM582478 (preferred) US11518767, Example 3 (source_name) BDBM582478 (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:BDBM582478 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582478 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID142608609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC1CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029250/BDB029250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029250/BDB029250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029250/BDB029250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029250/BDB029250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029250/BDB029250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM582478 IC50 1.8 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1