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Sapanisertib

E3L014042
Internal ID: BDB014042
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB014042/BDB014042.sdf
Basic Properties
Compound ID
E3L014042
Internal ID
BDB014042
Molecular formula
C15H15N7O
Molecular weight
309.333000
Exact mass
309.133808
XLogP
2.3798
TPSA
121.6700
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 0.69000000 nM
3 activity record(s) imported
InChIKey
GYLDXIAOMVERTK-UHFFFAOYSA-N
SMILES
CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
Aliases
BDBM315477 (preferred) Sapanisertib (source_name) BDBM315477 (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:BDBM315477 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM315477 Open - 10.1021/acsmedchemlett.9b00401; 10.1021/acs.jmedchem.2c01658 PMID: 31749911; 36533617
PubChem CID45375953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014042/BDB014042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014042/BDB014042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014042/BDB014042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014042/BDB014042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014042/BDB014042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM315477 IC50 19 nM High DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM315477 IC50 1 nM Very high DOI: 10.1021/acsmedchemlett.9b00401
PMID: 31749911 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM315477 IC50 0.69 nM Very high DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1