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BDBM50606736

E3L062823
Internal ID: BDB062823
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062823/BDB062823.sdf
Basic Properties
Compound ID
E3L062823
Internal ID
BDB062823
Molecular formula
C18H21FN8O
Molecular weight
384.419000
Exact mass
384.182236
XLogP
2.9564
TPSA
147.6900
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
HGZCDZAZJVNMKO-UHFFFAOYSA-N
SMILES
CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
Aliases
BDBM50606736 (preferred) 3-(2-Amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (source_name) BDBM50606736 (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:BDBM50606736 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606736 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID142608583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062823/BDB062823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062823/BDB062823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062823/BDB062823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062823/BDB062823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062823/BDB062823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606736 IC50 0.2 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1