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BDBM50616038

E3L063299

Internal ID: BDB063299

Activity data available Local docking-ready structure

Dock with Q9BVC4

Structure

/e3_file/ligand_db/generated/BDB063299/BDB063299.sdf

Basic Properties

Compound ID

E3L063299

Internal ID

BDB063299

Molecular formula

C92H140N12O23

Molecular weight

1782.193000

Exact mass

1781.015429

XLogP

9.3764

TPSA

450.7500

HBA / HBD

30 / 6

Rotatable bonds

Heavy atoms / rings

127 / 8

Activity summary

IC50 unknown 59.00000000 nM
2 activity record(s) imported

InChIKey

ZTXMWXWZYOHCDZ-KRPGYTETSA-N

SMILES

CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C\[C@H](C)C[C@@H]1CC[C@@H](OCCCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nn2)[C@H](OC)C1

Aliases

BDBM50616038 (preferred) BDBM50616038 (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:BDBM50616038	medium ; target=Target of rapamycin complex subunit LST8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50616038	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](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C\[C@H](C)C[C@@H]1CC[C@@H](OCCCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nn2)[C@H](OC)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063299/BDB063299.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063299/BDB063299.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063299/BDB063299.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063299/BDB063299.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063299/BDB063299.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50616038	IC50	59 nM	High	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM50616038	IC50	180 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1