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US10172858, Table 2.16

E3L014044
Internal ID: BDB014044
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB014044/BDB014044.sdf
Basic Properties
Compound ID
E3L014044
Internal ID
BDB014044
Molecular formula
C16H15FN6O
Molecular weight
326.335000
Exact mass
326.129137
XLogP
2.9824
TPSA
105.6400
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
LUKIMGGLSGHDAN-UHFFFAOYSA-N
SMILES
CC(C)n1nc(-c2cc3cc(O)cc(F)c3[nH]2)c2c(N)ncnc21
Aliases
BDBM315520 (preferred) US10172858, Table 2.16 (source_name) BDBM315520 (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:BDBM315520 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM315520 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID136088607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1nc(-c2cc3cc(O)cc(F)c3[nH]2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014044/BDB014044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014044/BDB014044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014044/BDB014044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014044/BDB014044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014044/BDB014044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM315520 IC50 <5 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1