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BDBM50491629

E3L057714
Internal ID: BDB057714
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB057714/BDB057714.sdf
Basic Properties
Compound ID
E3L057714
Internal ID
BDB057714
Molecular formula
C24H26N8O2
Molecular weight
458.526000
Exact mass
458.217872
XLogP
2.3830
TPSA
138.3200
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XSNKMPPKXVYLQO-CCHLGUQTSA-N
SMILES
C[C@@]12CC[C@@H](C[C@H](c3cn4c(-c5ccc(-c6ncc[nH]6)nc5)cnc4c(N)n3)C1)N2C(=O)CO
Aliases
BDBM50491629 (preferred) 1-[(1R,3S,5S)-3-[8-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]imidazo[1,2-a]pyrazin-6-yl]-1-methyl-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (source_name) BDBM50491629 (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:BDBM50491629 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50491629 Open - 10.1021/ml400139e PMID: 24900697
PubChem CID73352721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]12CC[C@@H](C[C@H](c3cn4c(-c5ccc(-c6ncc[nH]6)nc5)cnc4c(N)n3)C1)N2C(=O)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057714/BDB057714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057714/BDB057714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057714/BDB057714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057714/BDB057714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057714/BDB057714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50491629 IC50 >10000 nM Low DOI: 10.1021/ml400139e
PMID: 24900697 		1