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Bimiralisib

E3L049483
Internal ID: BDB049483
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB049483/BDB049483.sdf
Basic Properties
Compound ID
E3L049483
Internal ID
BDB049483
Molecular formula
C17H20F3N7O2
Molecular weight
411.388000
Exact mass
411.163058
XLogP
1.2078
TPSA
102.5200
HBA / HBD
9 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 205.00000000 nM
1 activity record(s) imported
InChIKey
ADGGYDAFIHSYFI-UHFFFAOYSA-N
SMILES
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
Aliases
BDBM50240975 (preferred) Bimiralisib (source_name) BDBM50240975 (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:BDBM50240975 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240975 Open - 10.1021/acs.jmedchem.9b00972 PMID: 31465220
PubChem CID58507717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049483/BDB049483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049483/BDB049483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049483/BDB049483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049483/BDB049483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049483/BDB049483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50240975 IC50 205 nM Moderate DOI: 10.1021/acs.jmedchem.9b00972
PMID: 31465220 		1