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BDBM21756

E3L000441
Internal ID: BDB000441
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000441/BDB000441.sdf
Basic Properties
Compound ID
E3L000441
Internal ID
BDB000441
Molecular formula
C21H21F3O5
Molecular weight
410.388000
Exact mass
410.134108
XLogP
4.9376
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 1020.00000000 nM
4 activity record(s) imported
InChIKey
CNPISPPVRJLPAM-HNNXBMFYSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(OC(F)(F)F)cc3)ccc21
Aliases
BDBM21756 (preferred) 2-[(1S)-5-{3-[4-(trifluoromethoxy)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21756 (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:BDBM21756 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21756 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21756 Open - 10.1021/jm061299k; 10.1007/s00044-011-9599-z PMID: 17274610
PubChem CID16110512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(OC(F)(F)F)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000441/BDB000441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000441/BDB000441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000441/BDB000441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000441/BDB000441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000441/BDB000441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21756 EC50 6800 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21756 EC50 147062 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21756 EC50 1000000 nM Low DOI: 10.1007/s00044-011-9599-z 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21756 EC50 1020 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1