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Tirotundin

E3L055028
Internal ID: BDB055028
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055028/BDB055028.sdf
Basic Properties
Compound ID
E3L055028
Internal ID
BDB055028
Molecular formula
C19H28O6
Molecular weight
352.427000
Exact mass
352.188589
XLogP
2.3396
TPSA
82.0600
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
VKWNXJLVNFOOOS-QNIDSSLUSA-N
SMILES
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
Aliases
BDBM50394803 (preferred) Tirotundin (source_name) BDBM50394803 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50394803 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394803 Open - 10.1016/j.bmcl.2012.02.043 PMID: 22424975
PubChem CID9975297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055028/BDB055028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055028/BDB055028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055028/BDB055028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055028/BDB055028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055028/BDB055028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50394803 IC50 27000 nM Low DOI: 10.1016/j.bmcl.2012.02.043
PMID: 22424975 		1