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BDBM50124387

E3L046176
Internal ID: BDB046176
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046176/BDB046176.sdf
Basic Properties
Compound ID
E3L046176
Internal ID
BDB046176
Molecular formula
C30H33NO5
Molecular weight
487.596000
Exact mass
487.235873
XLogP
7.0475
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 26.00000000 nM
4 activity record(s) imported
InChIKey
BTDKIISXXJHMST-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
Aliases
BDBM50124387 (preferred) 2-Methyl-2-{3-[4-(3-phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-propionic acid (source_name) BDBM50124387 (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:BDBM50124387 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50124387 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50124387 Open - 10.1016/s0960-894x(02)01029-6 PMID: 12617924
PubChem CID44383664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCCOc2cccc(C(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046176/BDB046176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046176/BDB046176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046176/BDB046176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046176/BDB046176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046176/BDB046176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124387 EC50 50 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124387 Ki 46 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124387 EC50 52 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124387 Ki 26 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1