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BDBM50606742

E3L062829
Internal ID: BDB062829
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062829/BDB062829.sdf
Basic Properties
Compound ID
E3L062829
Internal ID
BDB062829
Molecular formula
C17H18N8OS
Molecular weight
382.453000
Exact mass
382.132428
XLogP
2.1342
TPSA
147.6900
HBA / HBD
9 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
YTOAJUIMCNAYNE-UHFFFAOYSA-N
SMILES
CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1
Aliases
BDBM50606742 (preferred) 3-(2-Amino-1,3-benzoxazol-5-yl)-1-[(3-methylthietan-3-yl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (source_name) BDBM50606742 (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:BDBM50606742 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606742 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
PubChem CID142608591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)nc(N)nc32)CSC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062829/BDB062829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062829/BDB062829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062829/BDB062829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062829/BDB062829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062829/BDB062829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606742 IC50 1 nM Very high DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1