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BDBM50606702

E3L062809

Internal ID: BDB062809

Activity data available Local docking-ready structure

Dock with Q9BVC4

Structure

/e3_file/ligand_db/generated/BDB062809/BDB062809.sdf

Basic Properties

Compound ID

E3L062809

Internal ID

BDB062809

Molecular formula

C66H109NO21

Molecular weight

1252.584000

Exact mass

1251.749210

XLogP

5.6593

TPSA

280.2700

HBA / HBD

21 / 4

Rotatable bonds

Heavy atoms / rings

88 / 4

Activity summary

IC50 < 0.10000000 nM
1 activity record(s) imported

InChIKey

FGLBYLXBDSWYMS-ZUEOZOSKSA-N

SMILES

CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCOCCOCCOCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O

Aliases

BDBM50606702 (preferred) BDBM50606702 (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:BDBM50606702	medium ; target=Target of rapamycin complex subunit LST8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50606702	Open	-	10.7270/Q2ZG6XB2 PMID: 35688004

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCOCCOCCOCCOCCOCCOCCOCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062809/BDB062809.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062809/BDB062809.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062809/BDB062809.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062809/BDB062809.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062809/BDB062809.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50606702	IC50	<0.1 nM	Very high	DOI: 10.7270/Q2ZG6XB2 PMID: 35688004	1