< Back to small molecule database

BDBM50176649

E3L047525
Internal ID: BDB047525
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047525/BDB047525.sdf
Basic Properties
Compound ID
E3L047525
Internal ID
BDB047525
Molecular formula
C26H29NO5
Molecular weight
435.520000
Exact mass
435.204573
XLogP
5.4207
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
RFRDALNUYIXSRW-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc(OC)c4)oc3C)ccc21
Aliases
BDBM50176649 (preferred) 2-(5-(2-(2-(3-methoxyphenyl)-5-methyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176649 (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:BDBM50176649 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176649 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176649 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID10224945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc(OC)c4)oc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047525/BDB047525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047525/BDB047525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047525/BDB047525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047525/BDB047525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047525/BDB047525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176649 EC50 254 nM Moderate DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176649 EC50 1 nM Very high DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1