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Tagitinin A

E3L055027
Internal ID: BDB055027
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055027/BDB055027.sdf
Basic Properties
Compound ID
E3L055027
Internal ID
BDB055027
Molecular formula
C19H28O7
Molecular weight
368.426000
Exact mass
368.183503
XLogP
1.3104
TPSA
102.2900
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
HREHFPZHVCNOMQ-XNNFIIJVSA-N
SMILES
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
Aliases
BDBM50394802 (preferred) Tagitinin A (source_name) BDBM50394802 (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:BDBM50394802 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50394802 Open - 10.1016/j.bmcl.2012.02.043 PMID: 22424975
PubChem CID181254 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)C[C@H](O)[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/BDB055027/BDB055027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055027/BDB055027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055027/BDB055027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055027/BDB055027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055027/BDB055027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50394802 IC50 55000 nM Low DOI: 10.1016/j.bmcl.2012.02.043
PMID: 22424975 		1