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(9Z,11Z)-13-hydroxyoctadeca-9,11-dienoic acid

E3L054906
Internal ID: BDB054906
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054906/BDB054906.sdf
Basic Properties
Compound ID
E3L054906
Internal ID
BDB054906
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
HNICUWMFWZBIFP-YUKZMVOFSA-N
SMILES
CCCCCC(O)/C=C\C=C/CCCCCCCC(=O)O
Aliases
BDBM50389674 (preferred) (9Z,11Z)-13-hydroxyoctadeca-9,11-dienoic acid (source_name) BDBM50389674 (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:BDBM50389674 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389674 Open - 10.1021/jm101360s PMID: 22260081
PubChem CID70690902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC(O)/C=C\C=C/CCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054906/BDB054906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054906/BDB054906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054906/BDB054906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054906/BDB054906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054906/BDB054906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389674 Kd 2000 nM Low DOI: 10.1021/jm101360s
PMID: 22260081 		1