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BDBM50297887

E3L051375
Internal ID: BDB051375
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051375/BDB051375.sdf
Basic Properties
Compound ID
E3L051375
Internal ID
BDB051375
Molecular formula
C22H24ClF3O4S
Molecular weight
476.944000
Exact mass
476.103593
XLogP
6.9422
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 390.00000000 nM
2 activity record(s) imported
InChIKey
ASHJFOIBKHRPEA-UHFFFAOYSA-N
SMILES
CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O
Aliases
BDBM50297887 (preferred) 2-(4-(3-(4-Chloro-3-(trifluoromethyl)phenoxy)propoxy)phenylthio)hexanoic acid (source_name) BDBM50297887 (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:BDBM50297887 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50297887 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297887 Open - 10.1016/j.bmcl.2009.05.057 PMID: 19556125
PubChem CID45271112 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051375/BDB051375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051375/BDB051375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051375/BDB051375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051375/BDB051375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051375/BDB051375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50297887 EC50 390 nM Moderate DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50297887 EC50 7800 nM Low DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1