< Back to small molecule database

BDBM50176616

E3L047492
Internal ID: BDB047492
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047492/BDB047492.sdf
Basic Properties
Compound ID
E3L047492
Internal ID
BDB047492
Molecular formula
C26H28ClNO5
Molecular weight
469.965000
Exact mass
469.165601
XLogP
5.9775
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 53.00000000 nM
2 activity record(s) imported
InChIKey
IZISSIGDVNWEKJ-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCCc3nc(COc4ccc(Cl)cc4)oc3C)ccc21
Aliases
BDBM50176616 (preferred) 2-(5-(2-(2-((4-chlorophenoxy)methyl)-5-methyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176616 (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:BDBM50176616 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176616 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176616 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID10298859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCCc3nc(COc4ccc(Cl)cc4)oc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047492/BDB047492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047492/BDB047492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047492/BDB047492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047492/BDB047492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047492/BDB047492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176616 EC50 53 nM High DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176616 EC50 104 nM Moderate DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1