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BDBM50176656

E3L047532
Internal ID: BDB047532
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047532/BDB047532.sdf
Basic Properties
Compound ID
E3L047532
Internal ID
BDB047532
Molecular formula
C25H28N2O3
Molecular weight
404.510000
Exact mass
404.209993
XLogP
5.0781
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 196.00000000 nM
2 activity record(s) imported
InChIKey
ZCZWMWGKTOSREI-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21
Aliases
BDBM50176656 (preferred) 2-(5-(2-(5-methyl-3-phenyl-1H-pyrazol-1-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176656 (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:BDBM50176656 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176656 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176656 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID44406344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047532/BDB047532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047532/BDB047532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047532/BDB047532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047532/BDB047532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047532/BDB047532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176656 EC50 232 nM Moderate DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176656 EC50 196 nM Moderate DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1