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Phenoxyacetic acid-ether, 14

E3L001259
Internal ID: BDB001259
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001259/BDB001259.sdf
Basic Properties
Compound ID
E3L001259
Internal ID
BDB001259
Molecular formula
C30H26F3NO5S
Molecular weight
569.601000
Exact mass
569.148379
XLogP
7.4898
TPSA
77.8800
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
HIWVJWKNISSDFF-UHFFFAOYSA-N
SMILES
Cc1c(OCC(=O)O)ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCc2cccnc2)c1C
Aliases
BDBM29872 (preferred) Phenoxyacetic acid-ether, 14 (source_name) BDBM29872 (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:BDBM29872 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29872 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29872 Open - 10.1016/j.bmcl.2009.04.151 PMID: 19464171
PubChem CID44143321 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)cc2OCc2cccnc2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001259/BDB001259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001259/BDB001259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001259/BDB001259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001259/BDB001259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001259/BDB001259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29872 Ki 1300 nM Low DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM29872 Ki 4100 nM Low DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1