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BDBM50176606

E3L047483
Internal ID: BDB047483
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047483/BDB047483.sdf
Basic Properties
Compound ID
E3L047483
Internal ID
BDB047483
Molecular formula
C21H21F4NO4
Molecular weight
427.394000
Exact mass
427.140671
XLogP
4.4364
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
JLGDOBIVWHHFDE-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O
Aliases
BDBM50176606 (preferred) 2-(3-((3-Fluoro-4-(trifluoromethyl)benzyl)carbamoyl)-4-methoxybenzyl)butanoic acid (source_name) BDBM50176606 (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:BDBM50176606 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176606 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176606 Open - 10.1016/j.bmcl.2005.10.049 PMID: 16275077
PubChem CID44407221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047483/BDB047483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047483/BDB047483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047483/BDB047483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047483/BDB047483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047483/BDB047483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176606 EC50 25 nM High DOI: 10.1016/j.bmcl.2005.10.049
PMID: 16275077 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176606 EC50 1600 nM Low DOI: 10.1016/j.bmcl.2005.10.049
PMID: 16275077 		1