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BDBM50529403

E3L059472
Internal ID: BDB059472
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB059472/BDB059472.sdf
Basic Properties
Compound ID
E3L059472
Internal ID
BDB059472
Molecular formula
C16H17N7O2
Molecular weight
339.359000
Exact mass
339.144373
XLogP
2.1326
TPSA
127.6500
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
BSEBEVLEWXFPEJ-UHFFFAOYSA-N
SMILES
CNc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
Aliases
BDBM50529403 (preferred) 3-(2-amino-1,3-benzoxazol-5-yl)-6-(methylamino)-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (source_name) BDBM50529403 (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:BDBM50529403 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529403 Open - 10.1021/acsmedchemlett.9b00401 PMID: 31749911
PubChem CID155525139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc2c(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/BDB059472/BDB059472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059472/BDB059472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059472/BDB059472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059472/BDB059472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059472/BDB059472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50529403 IC50 240 nM Moderate DOI: 10.1021/acsmedchemlett.9b00401
PMID: 31749911 		1