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BDBM50634746

E3L064501
Internal ID: BDB064501
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064501/BDB064501.sdf
Basic Properties
Compound ID
E3L064501
Internal ID
BDB064501
Molecular formula
C23H31N3O4
Molecular weight
413.518000
Exact mass
413.231456
XLogP
3.2712
TPSA
75.1300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 7600.00000000 nM
2 activity record(s) imported
InChIKey
YYAPRFMWCWZIGH-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
Aliases
BDBM50634746 (preferred) 2-[4-[[4-(5-Methoxy-2-pyridinyl)piperazin-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50634746 (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:BDBM50634746 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634746 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634746 Open - 10.7270/Q25X2FHB PMID: 38522113
PubChem CID176104590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064501/BDB064501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064501/BDB064501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064501/BDB064501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064501/BDB064501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064501/BDB064501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50634746 EC50 7600 nM Low DOI: 10.7270/Q25X2FHB
PMID: 38522113 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50634746 EC50 >10000 nM Low DOI: 10.7270/Q25X2FHB
PMID: 38522113 		1