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BDBM50184656

E3L047790
Internal ID: BDB047790
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047790/BDB047790.sdf
Basic Properties
Compound ID
E3L047790
Internal ID
BDB047790
Molecular formula
C29H21F6NO4
Molecular weight
561.478000
Exact mass
561.137477
XLogP
7.8040
TPSA
68.6500
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
AVCPTPJWFBFSRA-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
Aliases
BDBM50184656 (preferred) {4-[5,6-Bis-(4-trifluoromethyl-phenyl)-pyridin-2-ylmethoxy]-2-methyl-phenoxy}-acetic acid (source_name) BDBM50184656 (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:BDBM50184656 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184656 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184656 Open - 10.1016/j.bmcl.2006.02.079 PMID: 16546385
PubChem CID44411630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047790/BDB047790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047790/BDB047790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047790/BDB047790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047790/BDB047790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047790/BDB047790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184656 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184656 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1