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9(S)-Hode

E3L054907
Internal ID: BDB054907
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054907/BDB054907.sdf
Basic Properties
Compound ID
E3L054907
Internal ID
BDB054907
Molecular formula
C18H32O3
Molecular weight
296.451000
Exact mass
296.235145
XLogP
4.8553
TPSA
57.5300
HBA / HBD
2 / 2
Rotatable bonds
14
Heavy atoms / rings
21 / 0
Activity summary
Kd unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
NPDSHTNEKLQQIJ-UINYOVNOSA-N
SMILES
CCCCC/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O
Aliases
BDBM50389675 (preferred) 9(S)-Hode (source_name) BDBM50389675 (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:BDBM50389675 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389675 Open - 10.1021/jm101360s PMID: 22260081
PubChem CID5312830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054907/BDB054907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054907/BDB054907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054907/BDB054907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054907/BDB054907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054907/BDB054907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389675 Kd 2000 nM Low DOI: 10.1021/jm101360s
PMID: 22260081 		1