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BDBM50490557

E3L057689
Internal ID: BDB057689
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB057689/BDB057689.sdf
Basic Properties
Compound ID
E3L057689
Internal ID
BDB057689
Molecular formula
C29H26N10O
Molecular weight
530.596000
Exact mass
530.229105
XLogP
4.3119
TPSA
133.6400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
40 / 8
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
BUOZDMLNVZSXNY-MZADTFQBSA-N
SMILES
Cc1n[nH]c2c1c([C@@H]1C[C@H]3CC[C@@H](C1)N3C(=O)c1nnc[nH]1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
Aliases
BDBM50490557 (preferred) BDBM50490557 (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:BDBM50490557 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50490557 Open - 10.1021/ml400056x PMID: 24900667
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c2c1c([C@@H]1C[C@H]3CC[C@@H](C1)N3C(=O)c1nnc[nH]1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057689/BDB057689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057689/BDB057689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057689/BDB057689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057689/BDB057689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057689/BDB057689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50490557 IC50 100 nM High DOI: 10.1021/ml400056x
PMID: 24900667 		1