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3Hoi-BA-01

E3L058114
Internal ID: BDB058114
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB058114/BDB058114.sdf
Basic Properties
Compound ID
E3L058114
Internal ID
BDB058114
Molecular formula
C19H15NO5
Molecular weight
337.331000
Exact mass
337.095023
XLogP
2.2276
TPSA
84.8600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
AJJYRWYJJMMKIT-FNORWQNLSA-N
SMILES
O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
Aliases
BDBM50503131 (preferred) 3Hoi-BA-01 (source_name) BDBM50503131 (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:BDBM50503131 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503131 Open - 10.1021/acs.jmedchem.7b01019 PMID: 29211480
PubChem CID5902454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058114/BDB058114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058114/BDB058114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058114/BDB058114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058114/BDB058114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058114/BDB058114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50503131 IC50 1 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1