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BDBM50602814

E3L062505
Internal ID: BDB062505
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062505/BDB062505.sdf
Basic Properties
Compound ID
E3L062505
Internal ID
BDB062505
Molecular formula
C29H25FO5
Molecular weight
472.512000
Exact mass
472.168602
XLogP
6.4771
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 9600.00000000 nM
1 activity record(s) imported
InChIKey
TZMVENYAPKTICH-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(COc2cccc(-c3ccc4cc(OCC5CC5)ccc4c3)c2)cc1F
Aliases
BDBM50602814 (preferred) 2-[4-[[3-[6-(Cyclopropylmethoxy)naphthalen-2-yl]phenoxy]methyl]-2-fluorophenoxy]acetic acid (source_name) BDBM50602814 (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:BDBM50602814 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602814 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168278524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(COc2cccc(-c3ccc4cc(OCC5CC5)ccc4c3)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062505/BDB062505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062505/BDB062505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062505/BDB062505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062505/BDB062505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062505/BDB062505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602814 EC50 9600 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1