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Omipalisib

E3L046660
Internal ID: BDB046660
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB046660/BDB046660.sdf
Basic Properties
Compound ID
E3L046660
Internal ID
BDB046660
Molecular formula
C25H17F2N5O3S
Molecular weight
505.506000
Exact mass
505.102017
XLogP
4.8414
TPSA
106.9600
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 0.18000000 nM
3 activity record(s) imported
InChIKey
CGBJSGAELGCMKE-UHFFFAOYSA-N
SMILES
COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Aliases
BDBM50145416 (preferred) Omipalisib (source_name) BDBM50145416 (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:BDBM50145416 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145416 Open - 10.1016/j.ejmech.2022.114971; 10.7270/Q29G5SFG; 10.7270/Q23F4VD8 PMID: 36462440; 38183777; 24900173
PubChem CID25167777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046660/BDB046660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046660/BDB046660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046660/BDB046660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046660/BDB046660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046660/BDB046660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50145416 Ki 0.18 nM Very high DOI: 10.7270/Q23F4VD8
PMID: 24900173 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50145416 Ki 0.18 nM Very high DOI: 10.7270/Q29G5SFG
PMID: 38183777 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50145416 Ki 0.18 nM Very high DOI: 10.1016/j.ejmech.2022.114971
PMID: 36462440 		1