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BDBM50491631

E3L057716
Internal ID: BDB057716
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB057716/BDB057716.sdf
Basic Properties
Compound ID
E3L057716
Internal ID
BDB057716
Molecular formula
C24H23N11O
Molecular weight
481.524000
Exact mass
481.208704
XLogP
2.4325
TPSA
159.6600
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ORFHOOYRQSXWRQ-PHZGNYQRSA-N
SMILES
Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ncc[nH]4)nc3)cnc12
Aliases
BDBM50491631 (preferred) BDBM50491631 (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:BDBM50491631 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50491631 Open - 10.1021/ml400139e PMID: 24900697
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ncc[nH]4)nc3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057716/BDB057716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057716/BDB057716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057716/BDB057716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057716/BDB057716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057716/BDB057716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50491631 IC50 >10000 nM Low DOI: 10.1021/ml400139e
PMID: 24900697 		1