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BDBM50616027

E3L063288

Internal ID: BDB063288

Activity data available Local docking-ready structure

Dock with Q9BVC4

Structure

/e3_file/ligand_db/generated/BDB063288/BDB063288.sdf

Basic Properties

Compound ID

E3L063288

Internal ID

BDB063288

Molecular formula

C98H142N12O23

Molecular weight

1856.275000

Exact mass

1855.031079

XLogP

10.0877

TPSA

430.9600

HBA / HBD

31 / 4

Rotatable bonds

Heavy atoms / rings

133 / 11

Activity summary

IC50 unknown 0.13000000 nM
2 activity record(s) imported

InChIKey

KHMMMZFXKIACGP-NFEXEEMKSA-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(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)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

BDBM50616027 (preferred) BDBM50616027 (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:BDBM50616027	medium ; target=Target of rapamycin complex subunit LST8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50616027	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(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)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/BDB063288/BDB063288.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063288/BDB063288.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063288/BDB063288.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063288/BDB063288.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063288/BDB063288.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50616027	IC50	0.44 nM	Very high	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50616027	IC50	0.13 nM	Very high	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1