E3Docker 2.0

< Back to small molecule database

BDBM50616030

E3L063291

Internal ID: BDB063291

Activity data available Local docking-ready structure

Dock with Q9BVC4

Structure

/e3_file/ligand_db/generated/BDB063291/BDB063291.sdf

Basic Properties

Compound ID

E3L063291

Internal ID

BDB063291

Molecular formula

C88H132N12O20

Molecular weight

1678.088000

Exact mass

1676.968085

XLogP

9.1708

TPSA

397.9200

HBA / HBD

27 / 5

Rotatable bonds

Heavy atoms / rings

120 / 9

Activity summary

IC50 unknown 0.24000000 nM
2 activity record(s) imported

InChIKey

COLNITJAPAQHCQ-ZTDBFVETSA-N

SMILES

CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=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/1C

Aliases

BDBM50616030 (preferred) BDBM50616030 (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:BDBM50616030	medium ; target=Target of rapamycin complex subunit LST8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50616030	Open	-	10.1021/acs.jmedchem.2c01658 PMID: 36533617

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=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/1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063291/BDB063291.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063291/BDB063291.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063291/BDB063291.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063291/BDB063291.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063291/BDB063291.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50616030	IC50	31 nM	High	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50616030	IC50	0.24 nM	Very high	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1