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8-Hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid

E3L011139
Internal ID: BDB011139
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB011139/BDB011139.sdf
Basic Properties
Compound ID
E3L011139
Internal ID
BDB011139
Molecular formula
C25H33NO4
Molecular weight
411.542000
Exact mass
411.240959
XLogP
5.6559
TPSA
79.6500
HBA / HBD
4 / 2
Rotatable bonds
13
Heavy atoms / rings
30 / 2
Activity summary
Ki unknown 378.00000000 nM
1 activity record(s) imported
InChIKey
FCPSFHNACBPQRB-UHFFFAOYSA-N
SMILES
CCCCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)O
Aliases
BDBM233176 (preferred) 8-Hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid (source_name) BDBM233176 (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:BDBM233176 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM233176 Open - 10.3109/14756360903468171 PMID: 20518620
PubChem CID129010635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011139/BDB011139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011139/BDB011139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011139/BDB011139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011139/BDB011139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011139/BDB011139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM233176 Ki 378 nM Moderate DOI: 10.3109/14756360903468171
PMID: 20518620 		1