< Back to small molecule database

BDBM31767

E3L001498
Internal ID: BDB001498
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB001498/BDB001498.sdf
Basic Properties
Compound ID
E3L001498
Internal ID
BDB001498
Molecular formula
C19H16N4O3
Molecular weight
348.362000
Exact mass
348.122240
XLogP
2.9802
TPSA
84.5100
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
TUVCWJQQGGETHL-UHFFFAOYSA-N
SMILES
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
Aliases
BDBM31767 (preferred) 3-(4-(4-Morpholinyl)pyrido(3',2':4,5)furo(3,2-d)pyrimidin-2-yl)phenol (source_name) BDBM31767 (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:BDBM31767 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31767 Open - 10.7270/Q23201HC PMID: 37669595
PubChem CID9884685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001498/BDB001498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001498/BDB001498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001498/BDB001498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001498/BDB001498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001498/BDB001498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM31767 IC50 20 nM High DOI: 10.7270/Q23201HC
PMID: 37669595 		1