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Phenoxyacetic acid-ether, 13

E3L001258
Internal ID: BDB001258
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001258/BDB001258.sdf
Basic Properties
Compound ID
E3L001258
Internal ID
BDB001258
Molecular formula
C29H26F3NO6S
Molecular weight
573.589000
Exact mass
573.143293
XLogP
7.3913
TPSA
91.0200
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 660.00000000 nM
2 activity record(s) imported
InChIKey
DSYUMRSZFRRIPW-UHFFFAOYSA-N
SMILES
Cc1cc(COc2cc(COc3ccc(C(F)(F)F)cc3)ccc2Sc2ccc(OCC(=O)O)c(C)c2C)no1
Aliases
BDBM29871 (preferred) Phenoxyacetic acid-ether, 13 (source_name) BDBM29871 (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:BDBM29871 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29871 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29871 Open - 10.1016/j.bmcl.2009.04.151 PMID: 19464171
PubChem CID44143320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(COc2cc(COc3ccc(C(F)(F)F)cc3)ccc2Sc2ccc(OCC(=O)O)c(C)c2C)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001258/BDB001258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001258/BDB001258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001258/BDB001258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001258/BDB001258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001258/BDB001258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29871 Ki 940 nM Moderate DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM29871 Ki 660 nM Moderate DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1