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BDBM50490556

E3L057688
Internal ID: BDB057688
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB057688/BDB057688.sdf
Basic Properties
Compound ID
E3L057688
Internal ID
BDB057688
Molecular formula
C26H23N11O
Molecular weight
505.546000
Exact mass
505.208704
XLogP
3.3316
TPSA
149.4300
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
38 / 8
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
LOQIPIKMODPFHY-OSYLJGHBSA-N
SMILES
O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c3[nH]ccc13)C2
Aliases
BDBM50490556 (preferred) BDBM50490556 (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:BDBM50490556 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50490556 Open - 10.1021/ml400056x PMID: 24900667
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c3[nH]ccc13)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057688/BDB057688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057688/BDB057688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057688/BDB057688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057688/BDB057688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057688/BDB057688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50490556 IC50 1 nM Very high DOI: 10.1021/ml400056x
PMID: 24900667 		1