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Phenoxyacetic acid-ether, 16

E3L001261
Internal ID: BDB001261
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001261/BDB001261.sdf
Basic Properties
Compound ID
E3L001261
Internal ID
BDB001261
Molecular formula
C29H29F3O6S
Molecular weight
562.606000
Exact mass
562.163694
XLogP
7.0736
TPSA
74.2200
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 1100.00000000 nM
2 activity record(s) imported
InChIKey
SVFNGSMWVYNIBF-UHFFFAOYSA-N
SMILES
Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC2CCCO2)c1C
Aliases
BDBM29874 (preferred) Phenoxyacetic acid-ether, 16 (source_name) BDBM29874 (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:BDBM29874 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29874 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29874 Open - 10.1016/j.bmcl.2009.04.151 PMID: 19464171
PubChem CID44143323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC2CCCO2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001261/BDB001261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001261/BDB001261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001261/BDB001261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001261/BDB001261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001261/BDB001261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29874 Ki 1100 nM Low DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM29874 Ki 7600 nM Low DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1