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BDBM50602818

E3L062509
Internal ID: BDB062509
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062509/BDB062509.sdf
Basic Properties
Compound ID
E3L062509
Internal ID
BDB062509
Molecular formula
C31H31FO6
Molecular weight
518.581000
Exact mass
518.210467
XLogP
6.6161
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
14
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 10300.00000000 nM
2 activity record(s) imported
InChIKey
KKRZCHGAVZFFJZ-LZCJLJQNSA-N
SMILES
O=C(O)COc1ccc(COc2cc(/C=C/c3ccc(OCC4CC4)cc3)cc(OCC3CC3)c2)cc1F
Aliases
BDBM50602818 (preferred) 2-[4-[[3-(cyclopropylmethoxy)-5-[(E)-2-[4-(cyclopropylmethoxy)phenyl]ethenyl]phenoxy]methyl]-2-fluorophenoxy]acetic acid (source_name) BDBM50602818 (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:BDBM50602818 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50602818 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602818 Open - 10.7270/Q2CR5ZFX PMID: 34954593
PubChem CID168269231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(COc2cc(/C=C/c3ccc(OCC4CC4)cc3)cc(OCC3CC3)c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062509/BDB062509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062509/BDB062509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062509/BDB062509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062509/BDB062509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062509/BDB062509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50602818 EC50 10300 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50602818 EC50 24500 nM Low DOI: 10.7270/Q2CR5ZFX
PMID: 34954593 		1