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PP121

E3L052103
Internal ID: BDB052103
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB052103/BDB052103.sdf
Basic Properties
Compound ID
E3L052103
Internal ID
BDB052103
Molecular formula
C17H17N7
Molecular weight
319.372000
Exact mass
319.154544
XLogP
3.0669
TPSA
98.3000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 86.00000000 nM
2 activity record(s) imported
InChIKey
NVRXTLZYXZNATH-UHFFFAOYSA-N
SMILES
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
Aliases
BDBM50313645 (preferred) PP121 (source_name) BDBM50313645 (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:BDBM50313645 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50313645 Open - 10.1021/acs.jmedchem.2c01658 PMID: 36533617
PubChem CID24905142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052103/BDB052103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052103/BDB052103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052103/BDB052103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052103/BDB052103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052103/BDB052103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50313645 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50313645 IC50 86 nM High DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1