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BDBM50606710

E3L062817
Internal ID: BDB062817
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB062817/BDB062817.sdf
Basic Properties
Compound ID
E3L062817
Internal ID
BDB062817
Molecular formula
C61H98N2O15
Molecular weight
1099.454000
Exact mass
1098.696720
XLogP
7.0683
TPSA
217.1300
HBA / HBD
16 / 3
Rotatable bonds
13
Heavy atoms / rings
78 / 5
Activity summary
IC50 > 0.31622800 nM
1 activity record(s) imported
InChIKey
UTHMBBRRISIROG-WGKWZLCJSA-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(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOC(C)(C)C1
Aliases
BDBM50606710 (preferred) BDBM50606710 (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:BDBM50606710 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606710 Open - 10.7270/Q2ZG6XB2 PMID: 35688004
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready 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(OCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1OCCCN1CCOC(C)(C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062817/BDB062817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062817/BDB062817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062817/BDB062817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062817/BDB062817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062817/BDB062817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50606710 IC50 >0.316228 nM Uncertain DOI: 10.7270/Q2ZG6XB2
PMID: 35688004 		1