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BDBM21760

E3L000445
Internal ID: BDB000445
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000445/BDB000445.sdf
Basic Properties
Compound ID
E3L000445
Internal ID
BDB000445
Molecular formula
C26H26O4
Molecular weight
402.490000
Exact mass
402.183109
XLogP
5.7060
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
FBCPHTWVGJEMIA-QFIPXVFZSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4ccccc4)cc3)ccc21
Aliases
BDBM21760 (preferred) 2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21760 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21760 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21760 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID16110422 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(-c4ccccc4)cc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000445/BDB000445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000445/BDB000445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000445/BDB000445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000445/BDB000445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000445/BDB000445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21760 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1