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BDBM50529395

E3L059466
Internal ID: BDB059466
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB059466/BDB059466.sdf
Basic Properties
Compound ID
E3L059466
Internal ID
BDB059466
Molecular formula
C15H16N8O
Molecular weight
324.348000
Exact mass
324.144707
XLogP
1.9620
TPSA
147.6900
HBA / HBD
8 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
HGZOUPKZPOAOOQ-UHFFFAOYSA-N
SMILES
CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21
Aliases
BDBM50529395 (preferred) 3-(2-Azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine (source_name) BDBM50529395 (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:BDBM50529395 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529395 Open - 10.1021/acsmedchemlett.9b00401 PMID: 31749911
PubChem CID139207774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059466/BDB059466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059466/BDB059466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059466/BDB059466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059466/BDB059466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059466/BDB059466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50529395 IC50 4 nM Very high DOI: 10.1021/acsmedchemlett.9b00401
PMID: 31749911 		1