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BDBM50124392

E3L046181
Internal ID: BDB046181
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046181/BDB046181.sdf
Basic Properties
Compound ID
E3L046181
Internal ID
BDB046181
Molecular formula
C29H31NO6
Molecular weight
489.568000
Exact mass
489.215138
XLogP
6.5372
TPSA
91.0200
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 10.00000000 nM
4 activity record(s) imported
InChIKey
OMZLWUCIRCWAKE-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
Aliases
BDBM50124392 (preferred) 2-{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenoxy}-propionic acid (source_name) BDBM50124392 (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:BDBM50124392 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50124392 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50124392 Open - 10.1016/s0960-894x(02)01029-6 PMID: 12617924
PubChem CID44384589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046181/BDB046181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046181/BDB046181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046181/BDB046181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046181/BDB046181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046181/BDB046181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124392 EC50 10 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124392 Ki 47 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124392 EC50 16 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124392 Ki 20 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1