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BDBM50491630

E3L057715
Internal ID: BDB057715
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB057715/BDB057715.sdf
Basic Properties
Compound ID
E3L057715
Internal ID
BDB057715
Molecular formula
C25H25N11O
Molecular weight
495.551000
Exact mass
495.224354
XLogP
2.4429
TPSA
148.8000
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
WXGLBDJABWNETN-OSYLJGHBSA-N
SMILES
Cn1ccc(-c2ccc(-c3cnc4c(N)nc([C@@H]5C[C@H]6CC[C@@H](C5)N6C(=O)c5nnc[nH]5)cn34)cn2)n1
Aliases
BDBM50491630 (preferred) BDBM50491630 (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:BDBM50491630 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50491630 Open - 10.1021/ml400139e PMID: 24900697
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2ccc(-c3cnc4c(N)nc([C@@H]5C[C@H]6CC[C@@H](C5)N6C(=O)c5nnc[nH]5)cn34)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057715/BDB057715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057715/BDB057715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057715/BDB057715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057715/BDB057715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057715/BDB057715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50491630 IC50 1000 nM Moderate DOI: 10.1021/ml400139e
PMID: 24900697 		1