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BDBM50312464

E3L052060
Internal ID: BDB052060
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052060/BDB052060.sdf
Basic Properties
Compound ID
E3L052060
Internal ID
BDB052060
Molecular formula
C27H20BrF3O4
Molecular weight
545.351000
Exact mass
544.049706
XLogP
6.7538
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
NWQRCIMQYXJWJG-KGENOOAVSA-N
SMILES
Cc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
Aliases
BDBM50312464 (preferred) Acetic acid,2-[4-[[(2Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]-2-penten-4-yn-1-yl]oxy]-2-methylphenoxy]- (source_name) BDBM50312464 (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:BDBM50312464 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312464 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312464 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID23656548 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052060/BDB052060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052060/BDB052060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052060/BDB052060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052060/BDB052060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052060/BDB052060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312464 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312464 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1