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BDBM50184661

E3L047795
Internal ID: BDB047795
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047795/BDB047795.sdf
Basic Properties
Compound ID
E3L047795
Internal ID
BDB047795
Molecular formula
C28H20F6N2O6
Molecular weight
594.464000
Exact mass
594.122556
XLogP
6.9586
TPSA
100.0000
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
SCUJVBGQGKKGBG-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
Aliases
BDBM50184661 (preferred) {4-[2,6-Bis-(4-trifluoromethoxy-phenyl)-pyrimidin-4-ylmethoxy]-2-methyl-phenoxy}-acetic acid (source_name) BDBM50184661 (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:BDBM50184661 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184661 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184661 Open - 10.1016/j.bmcl.2006.02.079 PMID: 16546385
PubChem CID44411577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047795/BDB047795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047795/BDB047795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047795/BDB047795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047795/BDB047795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047795/BDB047795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184661 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:BDBM50184661 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1