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BDBM50535043

E3L059745
Internal ID: BDB059745
Activity data available Local docking-ready structure
Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB059745/BDB059745.sdf
Basic Properties
Compound ID
E3L059745
Internal ID
BDB059745
Molecular formula
C22H29N5O4S
Molecular weight
459.572000
Exact mass
459.194025
XLogP
2.6736
TPSA
113.5200
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
IZLPVLBNRGPOHA-AWEZNQCLSA-N
SMILES
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)S(=O)(=O)C3)cc1
Aliases
BDBM50535043 (preferred) (S)-1-(4-(7,7-dimethyl-4-(3-methylmorpholino)-6,6-dioxido-5,7-dihydrothieno(3,4-d)pyrimidin-2-yl)phenyl)-3-ethylurea (source_name) BDBM50535043 (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:BDBM50535043 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535043 Open - 10.1021/acsmedchemlett.6b00149 PMID: 27563401
PubChem CID71547699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)S(=O)(=O)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059745/BDB059745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059745/BDB059745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059745/BDB059745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059745/BDB059745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059745/BDB059745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM50535043 IC50 15 nM High DOI: 10.1021/acsmedchemlett.6b00149
PMID: 27563401 		1