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BDBM50081225

E3L045492
Internal ID: BDB045492
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045492/BDB045492.sdf
Basic Properties
Compound ID
E3L045492
Internal ID
BDB045492
Molecular formula
C26H35FN2O4
Molecular weight
458.574000
Exact mass
458.258086
XLogP
6.1147
TPSA
78.8700
HBA / HBD
3 / 2
Rotatable bonds
13
Heavy atoms / rings
33 / 2
Activity summary
EC50 unknown 280.00000000 nM
2 activity record(s) imported
InChIKey
JZVKMPJMTAXOBC-UHFFFAOYSA-N
SMILES
CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
Aliases
BDBM50081225 (preferred) Propanoic acid, 2-(4-(2-((((4-fluorophenyl)amino)carbonyl)heptylamino)ethyl)phenoxy)-2-methyl- (source_name) BDBM50081225 (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:BDBM50081225 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50081225 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50081225 Open - 10.1021/jm9903601 PMID: 10508427
PubChem CID11826628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045492/BDB045492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045492/BDB045492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045492/BDB045492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045492/BDB045492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045492/BDB045492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50081225 EC50 410 nM Moderate DOI: 10.1021/jm9903601
PMID: 10508427 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50081225 EC50 280 nM Moderate DOI: 10.1021/jm9903601
PMID: 10508427 		1