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BDBM50529406

E3L059475
Internal ID: BDB059475
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB059475/BDB059475.sdf
Basic Properties
Compound ID
E3L059475
Internal ID
BDB059475
Molecular formula
C16H17N7O2
Molecular weight
339.359000
Exact mass
339.144373
XLogP
2.3884
TPSA
130.9000
HBA / HBD
8 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
UAOGXXRABSNPRZ-UHFFFAOYSA-N
SMILES
COc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
Aliases
BDBM50529406 (preferred) 5-(6-Amino-4-methoxy-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (source_name) BDBM50529406 (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:BDBM50529406 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529406 Open - 10.1021/acsmedchemlett.9b00401 PMID: 31749911
PubChem CID155543139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059475/BDB059475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059475/BDB059475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059475/BDB059475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059475/BDB059475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059475/BDB059475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50529406 IC50 420 nM Moderate DOI: 10.1021/acsmedchemlett.9b00401
PMID: 31749911 		1