< Back to small molecule database

BDBM50124379

E3L046168
Internal ID: BDB046168
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046168/BDB046168.sdf
Basic Properties
Compound ID
E3L046168
Internal ID
BDB046168
Molecular formula
C27H27NO5
Molecular weight
445.515000
Exact mass
445.188923
XLogP
5.9223
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 3.00000000 nM
4 activity record(s) imported
InChIKey
WHSSPKJMHSINQB-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
Aliases
BDBM50124379 (preferred) 2-(4-(3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy)phenyl)acetic acid (source_name) BDBM50124379 (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:BDBM50124379 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50124379 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50124379 Open - 10.1016/s0960-894x(02)01029-6 PMID: 12617924
PubChem CID18702001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046168/BDB046168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046168/BDB046168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046168/BDB046168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046168/BDB046168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046168/BDB046168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124379 EC50 3 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50124379 Ki 3 nM Very high DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124379 EC50 194 nM Moderate DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50124379 Ki 32 nM High DOI: 10.1016/s0960-894x(02)01029-6
PMID: 12617924 		1