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BDBM50648259

E3L065216
Internal ID: BDB065216
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065216/BDB065216.sdf
Basic Properties
Compound ID
E3L065216
Internal ID
BDB065216
Molecular formula
C25H20O3
Molecular weight
368.432000
Exact mass
368.141244
XLogP
5.5815
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 61.00000000 nM
2 activity record(s) imported
InChIKey
UDWUKDKWHIAYOW-DEOSSOPVSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccc3ccccc23)cc1
Aliases
BDBM50648259 (preferred) (2~{S})-2-(4-naphthalen-1-ylphenoxy)-3-phenyl-propanoic acid (source_name) BDBM50648259 (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:BDBM50648259 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648259 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648259 Open - 10.7270/Q2RX9HR7 PMID: 38865743
PubChem CID172053276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccc3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065216/BDB065216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065216/BDB065216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065216/BDB065216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065216/BDB065216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065216/BDB065216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50648259 EC50 61 nM High DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648259 EC50 1420 nM Low DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1