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BDBM50529402

E3L059471
Internal ID: BDB059471
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB059471/BDB059471.sdf
Basic Properties
Compound ID
E3L059471
Internal ID
BDB059471
Molecular formula
C16H16N6O2
Molecular weight
324.344000
Exact mass
324.133474
XLogP
2.3993
TPSA
115.6200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
VYGVLHBRKJFFMR-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
Aliases
BDBM50529402 (preferred) 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (source_name) BDBM50529402 (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:BDBM50529402 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529402 Open - 10.1021/acsmedchemlett.9b00401 PMID: 31749911
PubChem CID155541005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059471/BDB059471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059471/BDB059471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059471/BDB059471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059471/BDB059471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059471/BDB059471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50529402 IC50 45 nM High DOI: 10.1021/acsmedchemlett.9b00401
PMID: 31749911 		1