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Paxalisib

E3L047617
Internal ID: BDB047617
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB047617/BDB047617.sdf
Basic Properties
Compound ID
E3L047617
Internal ID
BDB047617
Molecular formula
C18H22N8O2
Molecular weight
382.428000
Exact mass
382.186572
XLogP
0.9674
TPSA
117.1000
HBA / HBD
9 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
Ki unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
LGWACEZVCMBSKW-UHFFFAOYSA-N
SMILES
CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
Aliases
BDBM50177662 (preferred) Paxalisib (source_name) BDBM50177662 (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:BDBM50177662 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177662 Open - 10.7270/Q29G5SFG PMID: 38183777
PubChem CID57384863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047617/BDB047617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047617/BDB047617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047617/BDB047617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047617/BDB047617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047617/BDB047617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50177662 Ki 70 nM High DOI: 10.7270/Q29G5SFG
PMID: 38183777 		1